smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CN1CCN(C(=O)c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)[nH]c23)CC1 45289781 HNEQUZWLILAGMA-FQEVSTJZSA-N 418.545 2.855 0 1 HFAF Nc1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)ccn1 64513686 HEPDAJRNJBNJAE-UHFFFAOYSA-N 416.485 2.752 0 1 HFAF COc1ccc(C[C@@H](C)NCCOc2ccccc2OC(C)C)cc1S(N)(=O)=O 66258857 UZJCBXIOEQNDPF-MRXNPFEDSA-N 422.547 2.729 0 1 HFAF C/C(=C\c1ccc(Cl)cc1)S(=O)(=O)Nc1cccc(F)c1S(N)(=O)=O 143823456 HLWQMRNUHFSKJH-MDZDMXLPSA-N 404.872 2.929 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)NCc2cccnc2)c1 195316066 LQBSLWBPQPYPCZ-RFZJPIJTSA-N 407.470 2.792 0 1 HFAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Cl)ncc(F)c3[nH]2)cc1 586945711 AMPDEJPDLLEQJO-LLVKDONJSA-N 410.858 2.875 0 1 HFAF O=C(N[C@H](Cc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)O)OCc1ccccc1 587204435 YOYUJXBALJJWHQ-GFCCVEGCSA-N 408.336 2.899 0 1 HFAF CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435696 IFSOYIQBPYGCEK-KHCICDEESA-N 407.466 2.877 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)N2C 587773533 ZJPIUYDJUVPPCQ-SWTGNFGGSA-N 411.315 2.973 0 1 HFAF CCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)CC1 653711532 OQZMEUUNPWRHEA-UHFFFAOYSA-N 421.457 2.730 0 1 HFAF COc1ccc2c(c1OC)[C@](C)(c1ccn(C)n1)N(C(=O)c1ccccc1N)CC2 963156123 OFIHQKCLARLCGN-QHCPKHFHSA-N 406.486 2.982 0 1 HFAF COC(=O)[C@H](C)[C@@]1(c2ccc(OC)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963231575 NFWROXREDUZBTJ-DRPSWDKDSA-N 420.465 2.895 0 1 HFAF CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CNS(C)(=O)=O)c(C3CC3)cc12 1857773134 QXWYMGYOWJKUCG-UHFFFAOYSA-N 417.462 2.920 0 1 HFAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1 2356286175 XNLVRPHXNSZDSD-XUVXKRRUSA-N 419.616 2.869 0 1 HFAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2CN[C@H]1CC[C@H](O)C12CCCC2 2356387457 UANGJHFULMNWGH-XJWOJIQFSA-N 422.569 2.833 0 1 HFAF CCCOc1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]23)cc1 5100502 DDGJTKYWFCYWPO-CWLGOENISA-N 407.463 2.810 0 1 HFAF CN(C[C@@H]1COCCO1)C(=O)CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1 14882964 MYOWDUSXJIZMIR-HYBUGGRVSA-N 410.514 2.685 0 1 HFAF CC1(C)S[C@H]2[C@H](NC(=O)N/C=C/c3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O 28250566 ZKFSAQDFJQGJHU-QNTJFNKGSA-N 411.483 2.625 0 1 HFAF N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2csc3ccccc23)o1)C(=O)O 28707141 PYZNBBYPVGKNBF-CYBMUJFWSA-N 400.460 2.608 0 1 HFAF CCOC(=O)c1cc(-c2csc(CS(=O)(=O)c3ccccc3)n2)c(=O)[nH]c1C 38839047 DYHPOLTXTOPHPD-UHFFFAOYSA-N 418.496 2.957 0 1 HFAF CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(C)c(=O)c3)cc2n1 45244939 ZCLKMRBMKVQEEK-UHFFFAOYSA-N 403.446 2.607 0 1 HFAF COc1ccc(-c2oc3c(N(C)C)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1O 49071590 DJYFBLLFROCFPO-UHFFFAOYSA-N 417.414 2.972 0 1 HFAF CCC(=O)N[C@H]1CC[C@@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@H]1CO 95675137 IVJDFQRYYIVNGV-JYJNAYRXSA-N 417.428 2.652 0 1 HFAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1 95677803 PGYGWAGYUXBZHY-VAMGGRTRSA-N 419.497 2.718 0 1 HFAF O=C1CN(Cc2ccc(F)cc2)C[C@H]2[C@@H](c3ccc(Br)cc3)[C@@H](CO)N12 95866996 HBIHNORSJXROMV-NLWGTHIKSA-N 419.294 2.759 0 1 HFAF CCO[C@H]1C[C@@H]2c3cc4c(cc3C(=O)N(CC)[C@H]2[C@H](OCC)[C@@H]1OCC)OCO4 96909471 BRMSXXOVLXJRJZ-FLVLUOKASA-N 405.491 2.962 0 1 HFAF COCCNc1ncc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1 101585210 GWDRCONDPLEGMJ-FNHQJDCOSA-N 414.550 2.862 0 1 HFAF CN(C)C(=O)C1CN(C(=O)c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)C1 144718208 TWWPWYLPCNMFAS-HXUWFJFHSA-N 404.388 2.625 0 1 HFAF O=C(c1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1)N1CCN(CCO)CC1 586885975 ASCBUAODQCIYLH-SXTNBDNLSA-N 408.546 2.781 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3c(Br)ccnc3[nH]2)cc1 586931669 IQILELYRHBGSEJ-UHFFFAOYSA-N 411.281 2.550 0 1 HFAF CC(=O)N[C@H](O)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573585 SWYPFDZZLRYMED-UEVCKROQSA-N 405.406 2.704 0 1 HFAF CC(C)[C@@H](CN1CCC(c2ccccn2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 653861039 GRIXOTDUNWIKGX-DNQXCXABSA-N 422.573 2.822 0 1 HFAF CC[C@@]1(c2c[nH]c(C(=O)NCCOC)c2)NCCc2cc3cccc(OC)c3nc21 963049893 CASTWCQVHNOISP-QHCPKHFHSA-N 408.502 2.747 0 1 HFAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)Cc2ccccc2OC)C1 4612169 POLYNMATZVFEFR-RBUKOAKNSA-N 422.591 2.893 0 1 HFAF CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1 38448513 XTYGUXGWXHXXJW-CYBMUJFWSA-N 410.478 2.704 0 1 HFAF COC(=O)CCCN1CCN(Cc2cccc(Oc3ccccc3)c2)S1(=O)=O 72127864 BGZOJTIKJIPHMC-UHFFFAOYSA-N 404.488 2.795 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N(C)CC(C)C)c(-c3cccc(C)c3)n2)CC1 82145222 XVIMKTMBIIEYEL-UHFFFAOYSA-N 409.534 2.849 0 1 HFAF CC(C)NC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1 95876970 RQSGWEWNBBBFJM-KURKYZTESA-N 410.356 2.792 0 1 HFAF Cc1cc(=O)n(C(=O)c2ccccc2)c(=O)n1[C@@H]1C=C[C@@H](OC(=O)c2ccccc2)C1 103300249 QBGKCZFPOUZZKD-WOJBJXKFSA-N 416.433 2.734 0 1 HFAF NC(=O)c1cc(OCCN2CCCC2=O)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F 144870007 IZRHHVNNEPXUDM-HXUWFJFHSA-N 420.387 2.565 0 1 HFAF C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1F 205035360 ANMJVGXWOKBOPT-FSKGUYTJSA-N 421.436 2.796 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cnc4ccccc4c3[nH]2)[C@H](C)O)cc1 586934278 FFESRGIKHZVHAB-SGTLLEGYSA-N 412.471 2.520 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c12 587174238 HSXIUCJDSQQJJZ-CQSZACIVSA-N 401.467 2.676 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(N2CCOCC2)nc1 587593533 KDEOOYRJLOMLEN-WIYYLYMNSA-N 405.410 2.722 0 1 HFAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)c(C)c2)NCCc2ccc(C(=O)N(C)C)cc21 962926277 AVEFGAVXSOARKB-RUZDIDTESA-N 422.525 2.917 0 1 HFAF Cc1cccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)c1 1857754757 FGBDAFVAFMVHEI-UHFFFAOYSA-N 412.427 2.815 0 1 HFAF CCc1c(C)nc2ncnn2c1N1CCC[C@H](C(=O)NCCc2ccc(OC)cc2)C1 4410667 CJPFOCPFRGONMB-SFHVURJKSA-N 422.533 2.579 0 3 HFAF Cc1ccccc1CN1CCN2C(C(=O)NCCc3ccccc3)=COC2=NC1=O 205219803 NXCXMNHYVYGPJI-UHFFFAOYSA-N 404.470 2.819 0 3 HFAF C[C@H](CNc1ccc(CNS(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1 11422487 JGYNTMJALPWZNW-KUHUBIRLSA-N 411.955 2.513 0 1 HFAF O=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2C[C@]3(O)c4ccccc4N[C@H]3N12 14857084 HYHLSEUXMRFVND-OPXMRZJTSA-N 422.444 2.926 0 1 HFAF biogenic COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4ccncc4)CC3)c2c1 45187044 ZDKLZIOCJOLWQZ-DEOSSOPVSA-N 422.529 2.805 0 1 HFAF Cc1cc(NC(=O)C(=O)[C@@H](C)NC(=O)c2cccc(C(F)(F)F)c2Cl)n[nH]1 64560052 QFDQNQLUKYELKN-MRVPVSSYSA-N 402.760 2.716 0 1 HFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95701484 GXGOFMFIUNYHNH-WWMYMODYSA-N 422.591 2.974 0 1 HFAF Cn1cnc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 100109518 BKLPCNIMACXLPK-PIJNEZJISA-N 420.538 2.719 0 1 HFAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@@]3(O)[C@@H]1C5 100797353 XNYCDEFYMIFVLX-WBZPMCRCSA-N 417.505 2.530 0 1 HFAF COc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccccn1 169349804 PMUJUEIYPOAHHW-UHFFFAOYSA-N 400.442 2.720 0 1 HFAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299873889 ALSLVIVUQLSWTO-TUNNFDKTSA-N 420.513 2.629 0 1 HFAF CCOC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454676 VURPECVDSVGKQS-IQMFZBJNSA-N 424.405 2.589 0 1 HFAF NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587659232 ZXWZDFRWGKBCJA-UHFFFAOYSA-N 413.405 2.978 0 1 HFAF COc1cc(Cl)cc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)c1OCC(=O)O 962921873 FMKRWHVRLLVVBI-LJQANCHMSA-N 418.877 2.749 0 1 HFAF Cn1ncnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963416884 OMXRJGYOWMOJLG-HKUYNNGSSA-N 401.426 2.538 0 1 HFAF CC(C)S(=O)(=O)N1CC[C@H](CC(=O)O)[C@@H](CC2=NCCc3cc(F)ccc32)C1 2356298812 COUATSPKMONOMY-ZBFHGGJFSA-N 410.511 2.712 0 1 HFAF CC[C@H](CC[C@@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC 2356747319 JKSZXOVMARBQHI-BHIYHBOVSA-N 423.554 2.566 0 1 HFAF CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 198919560 IPZCSFPPDPFQGE-OALUTQOASA-N 411.502 2.732 0 3 HFAF COc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)NCCOCCO 2483254 VIPUKDJQZRPXKT-UHFFFAOYSA-N 400.406 2.895 0 1 HFAF CN1CCN(CCCNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1 20237869 IFENIJBZQVCGBI-UHFFFAOYSA-N 415.538 2.808 0 1 HFAF Cc1nnsc1C(=O)N[C@@H]1CCN2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@H]2C1 25184932 KZKPTZYAKDAZHB-GDBMZVCRSA-N 413.503 2.700 0 1 HFAF biogenic COc1cc2c(cc1OC)[C@@H](O)[C@@H]1c3c(c(OC)c(OC)c(OC)c3-2)CCN1C 26976406 VYTSKBJAUKIOPN-RBUKOAKNSA-N 401.459 2.973 0 1 HFAF C[C@H](C(=O)NCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824911 QFXOFAZGWOMTPP-PXAZEXFGSA-N 419.403 2.802 0 1 HFAF COc1c(C)cnc(CN2CC(=O)N(CC(C)C)c3c(Cl)nc(N)nc32)c1C 43063058 MWTQHKCGQFZKSU-UHFFFAOYSA-N 404.902 2.742 0 1 HFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C 95716870 LLMNQPSCMWCCMN-TWOQFEAHSA-N 408.564 2.584 0 1 HFAF C[C@H]1CN(c2ccncc2CC(=O)c2cccc(-c3ccccc3F)n2)C[C@@H](N)[C@@H]1O 96177666 GOTQXNSCLCETLL-OFJJYEOVSA-N 420.488 2.852 0 1 HFAF O=C(c1nn(C2CCCCC2)c2c1CS(=O)(=O)c1sccc1-2)N1CCOCC1 112941023 HNOFMPKORNQUAT-UHFFFAOYSA-N 421.544 2.877 0 1 HFAF CC(C)c1cc(-c2nnc(O)n2-c2ccc(N(C)S(C)(=O)=O)cc2)c(O)cc1O 115810333 WRTMHYGQRTUNSC-UHFFFAOYSA-N 418.475 2.570 0 1 HFAF CCCCCCNC(=O)n1cc(Br)c(=O)n(C(=O)OCC(C)C)c1=O 207153143 UJUANOITAKSBGN-UHFFFAOYSA-N 418.288 2.551 0 1 HFAF CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 221035118 DRWWBYIFRZZNGD-WMLDXEAASA-N 401.486 2.579 0 1 HFAF CC(=O)OC[C@@]12CCC[C@@H]3[C@@]4(C[C@@H](c5ccoc5)OC4=O)[C@H](C)C[C@@H](O)[C@]31CO2 238766904 RUSGFBWEUKTLNE-RBANXJOPSA-N 404.459 2.773 0 1 HFAF C/C=C(/COc1ccc(C[C@@]2(SC)C(=O)N(C)[C@H](SC)C(=O)N2C)cc1)OC 238780931 NZWZHIXHRIDHJO-QIQTYHASSA-N 424.588 2.837 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586929874 HOMQSMPUEVVACX-UHFFFAOYSA-N 423.498 2.929 0 1 HFAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(N)ccnc2[nH]1 586956704 SMHOISMRMQJBKW-UHFFFAOYSA-N 421.482 2.967 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2cccc(I)c21 587388033 ZHKLWCBIAOAMQS-QGZVFWFLSA-N 420.206 2.995 0 1 HFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(N)(=O)=O)cn1 587866245 HEGYCCPDXPOCFO-UHFFFAOYSA-N 412.393 2.999 0 1 HFAF C=C1C=C(C)N2N=C(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)NC2=N1 587869129 CEAMSLKZLOQEGG-UHFFFAOYSA-N 417.351 2.619 0 1 HFAF COc1cc2c(cc1OC)[C@@]1(C(=O)N(CCC(=O)O)c3ccccc31)N(C)[C@@H](C)C2 962620406 HIKQMWMGFSXKJP-PSLXWICFSA-N 410.470 2.645 0 1 HFAF COc1ccc([C@@]2(CCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963017530 CTISOFMSUGAFHB-QKFKETGDSA-N 410.470 2.866 0 1 HFAF C[C@H]1CCc2cc(F)cc3c(O)c(C(=O)NCc4cccnc4N(C)C)c(=O)n1c23 1857535657 YNKJJGDFHRUXAQ-LBPRGKRZSA-N 410.449 2.744 0 1 HFAF O=C(NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)C1CCC1 2356288250 ZEEBOBPVWJWREK-JBACZVJFSA-N 400.475 2.621 0 1 HFAF CC(C)CC(=O)N[C@H]1CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 2356301996 JNTPWXHTIYAFBP-LPHOPBHVSA-N 423.504 2.761 0 1 HFAF C[C@H]1CCC[C@@H](O)CCCC=Cc2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1 2356822880 GGQQQXLRDPSYCR-JSGCOSHPSA-N 400.449 2.847 0 1 HFAF O=C(Nc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 2356873212 YFODNBPCLHUVSW-ISARSNTHSA-N 407.430 2.505 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccc3ccccc3c2)C1 61908405 VMCZOERKPMKMTE-NRFANRHFSA-N 400.500 2.691 0 3 HFAF Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@]2(=O)OCc3ccccc3O2)O1 5939626 ASXUEYAMRMNCLY-JLELFZBKSA-N 403.335 2.820 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@@H](C)C(=O)NCCc1ccccc1 8605364 JYULZEIJGFSALH-ZDUSSCGKSA-N 406.408 2.982 0 1 HFAF O=C1NC(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)NCCCCc2ccccc2)N1 28224245 PTBOMEDDOJHOHX-QGZVFWFLSA-N 421.906 2.522 0 1 HFAF CC1(C)S[C@@H]2[C@H](NC(=O)N/C=C/c3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O 28250559 ZKFSAQDFJQGJHU-MXGOXTTQSA-N 411.483 2.625 0 1 HFAF CCOCCn1nc(CC)c2nc(N3CCCNCC3)nc(Nc3cc(C)ccn3)c21 38253793 QRQOUVMRMMPLKS-UHFFFAOYSA-N 424.553 2.672 0 1 HFAF CCCCNC(=O)[C@H](CC(C)C)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1C 45369862 HDPHPPBHGKAPBY-LIRRHRJNSA-N 416.522 2.759 0 1 HFAF CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@H]3[C@H](C(C)=O)c4ccoc4C[C@@H]3[C@@]12C 59779080 UOELDQSKHYIUSX-SXODYGAESA-N 404.503 2.994 0 1 HFAF Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cc(-c3ccccc3)ccc21 84670729 DNWQPQLERZVVAQ-UHFFFAOYSA-N 401.470 2.751 0 1 HFAF COc1ccc(CN2C(=O)c3ccccc3[C@@]2(O)c2ccc3c(c2)NC(=O)CO3)cc1 116253089 UGYKHAJFULXEHC-DEOSSOPVSA-N 416.433 2.876 0 1 HFAF Cc1c(Cc2ccccc2C(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O 205440838 ZAJHJGGYKFOWHU-UHFFFAOYSA-N 402.450 2.989 0 1 HFAF CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(-c3ccc(F)cc3F)no2)CC1 261146728 NZLMFSBQOMUCIA-AULYBMBSSA-N 400.451 2.925 0 1 HFAF O=C(Nc1nn[nH]n1)[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc21 621478380 QCSNOLDRNWRYBL-HNNXBMFYSA-N 416.363 2.597 0 1 HFAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)NC4CC4)cc3)c(F)c2)C(=O)O1 1241594544 AROJNHLXYJWITQ-SFHVURJKSA-N 411.433 2.846 0 1 HFAF Cc1ccoc1C(=O)N1CCCn2nc(NS(=O)(=O)c3ccccc3)cc2C1 1772587443 FAYISLPEMYAYOI-UHFFFAOYSA-N 400.460 2.631 0 1 HFAF Cc1nn(-c2ccccc2)c2c1[C@H](c1cccs1)c1c(n(C)c(=O)n(C)c1=O)N2 1857587882 JXCFRDUHUBFCCY-INIZCTEOSA-N 405.483 2.877 0 1 HFAF N=C(N)NCCC[C@H](N)CNC(=O)C(CCc1ccccc1)CCc1ccccc1 1857597110 XNRHPGXSLDWQIU-QFIPXVFZSA-N 409.578 2.575 0 1 HFAF CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@H](C)[C@H](O)C(=O)[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@@]23C)CO1 2356448353 AVQQGOZSLGRRGA-QPZSWJMVSA-N 424.534 2.621 0 1 HFAF COc1cc(=O)oc(C=CC=CC=C[C@](C)(O)[C@@H]2O[C@]3(C)[C@H](O)[C@]2(C)O[C@@H]3C)c1C 2356564503 RCRXLARTQDULRN-JZBCPPRSSA-N 418.486 2.529 0 1 HFAF O=C(Nc1ccccc1)c1cc(S(=O)(=O)N2CCNC2=O)c(S)cc1Cl 1857831 FDLBONAJAJGTIG-UHFFFAOYSA-N 411.892 2.595 0 1 HFAF Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(F)cc3F)c2N)cc1C 4971892 RKLXXSHSEVYGEX-UHFFFAOYSA-N 400.389 2.646 0 1 HFAF CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 14686553 MCCSAKXBTPVEOW-UHFFFAOYSA-N 406.851 2.893 0 1 HFAF CC[C@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207630 ISTOMKPIJSGTGR-KRWDZBQOSA-N 410.449 2.719 0 1 HFAF C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccc(C(F)(F)F)cc1)C(=O)O 95564135 KJUJTNMZNLREMQ-AWEZNQCLSA-N 402.369 2.857 0 1 HFAF CC(C)CNC(=O)[C@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1 98208163 CPLUMPZGNQOEMH-KRWDZBQOSA-N 413.455 2.832 0 1 HFAF in-vitro COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21CC(=O)N(C)C(N)=N1 116248543 MCQFTCPFMYIOBK-FPCQFERPSA-N 406.324 2.953 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299882390 PQTSJGQZCHGVPG-CZTZKLFOSA-N 421.497 2.962 0 1 HFAF CN(C)CCOc1ccc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586929564 XYRNALNPHNGXEM-UHFFFAOYSA-N 422.938 2.977 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4c(c3[nH]2)CCCC4)[C@@H](C)O)cc1 586936052 NNSUJXKRJQGUCG-BFUOFWGJSA-N 415.515 2.851 0 1 HFAF Cc1csc([C@@](O)(Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)C(F)(F)F)n1 587094917 WJSJQIAHHPXGQV-AWEZNQCLSA-N 405.423 2.724 0 1 HFAF N[C@H](Cc1ccc(I)cc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587184284 AMABJGLDESRYQI-SNVBAGLBSA-N 419.226 2.992 0 1 HFAF Brc1ccc2nc(-c3nccnc3I)[nH]c2n1 587186818 VRCSHUVXFFFMLI-UHFFFAOYSA-N 401.993 2.782 0 1 HFAF CCOC(=O)C(C(=O)OCC)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593853 FKBASRBKKXGBQU-AOMKIAJQSA-N 414.410 2.855 0 1 HFAF Cc1cc(=O)oc2cc(NC(=O)CNc3c(C)n(C)n(-c4ccccc4)c3=O)ccc12 1772616576 WTCVIJDEABZVTC-UHFFFAOYSA-N 418.453 2.950 0 1 HFAF CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@H](C)[C@H](O)C(=O)[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)CO1 2356448354 AVQQGOZSLGRRGA-SWDVIZKFSA-N 424.534 2.621 0 1 HFAF CN(CCNC(=O)[C@H]1CCC(=O)N(Cc2cccc(F)c2)C1)CCc1ccccc1 14951338 OCTDUJURRBYNIR-NRFANRHFSA-N 411.521 2.855 0 3 HFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4C)c3c2F)C1 25963334 XPYFMRJMSWBCNG-MQIPJXDCSA-N 405.445 2.995 0 1 HFAF O=C(N[C@H]1CCC[C@H]2O[C@H](O)[C@@H](Cc3ccccc3)N2C1=O)OCc1ccccc1 26400330 ZGAOPMPDDPLYIS-HIUFNZKISA-N 410.470 2.580 0 1 HFAF CC(=O)O[C@]12CC=C(C)[C@H](O)C[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966423 GFNSUMXEBWZIRI-OXLLHMEESA-N 404.459 2.688 0 1 HFAF COc1ccc(N2c3cc(Cl)ccc3S(=O)(=O)c3c(N)nc(N)nc32)cc1 40423086 LBKWFAXCBDHNPT-UHFFFAOYSA-N 403.851 2.919 0 1 HFAF COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4cccnc4)CC[C@@H]3O)CC2)cc1 72181485 MWHSDCDDDAGHFI-GOTSBHOMSA-N 409.530 2.620 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82196628 FZAHLVITMSXPCN-NVXNTROTSA-N 400.519 2.559 0 1 HFAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82208393 GPIZCMRDDXXRNZ-FFGOWVMKSA-N 420.550 2.983 0 1 HFAF Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ncc1Nc1cncnc1 96167423 XMNOUHBPRNBYMP-UHFFFAOYSA-N 413.445 2.935 0 1 HFAF O=C(O)c1cn(C2CC2)c2cc(-n3cc(CN4CCCCC4)nn3)c(F)cc2c1=O 98085181 YJYCFAQRFAXYAE-UHFFFAOYSA-N 411.437 2.740 0 1 HFAF COCCOc1ccc2c(c1)[C@]1(N=C(N)N(C(C)C)C1=O)C1(CCC(OC)CC1)C2 169700398 RIFDAWAZZQDCGV-JTPBLVHTSA-N 415.534 2.604 0 1 HFAF COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4(CNc5cc(OC)c(OC)cc54)[C@@H]3C[C@H]12 238750355 TVGWKEGHPRMQLA-PBIMBJDMSA-N 414.502 2.553 0 1 HFAF COC(=O)C[C@@]1(C(C)(OC)OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595056 MKYAEIPOFHIYAM-LAUBAEHRSA-N 402.399 2.665 0 1 HFAF CS(=O)(=O)C[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606258 GQNMFYHKIBHJEH-WIYYLYMNSA-N 411.435 2.689 0 1 HFAF Cn1nccc1C1(c2nc3ccc(N4CCC[C@@H](C(=O)N5CCCC5)C4)nc3[nH]2)CC1 1772598765 BHCOPJKKKGOQJK-MRXNPFEDSA-N 419.533 2.610 0 1 HFAF CCn1ccc2c(O)nc(-n3ncc(C(=O)N4CC5(C4)CC(F)(F)C5)c3C)nc21 1857603777 COXGJPKSEAZCDS-UHFFFAOYSA-N 402.405 2.522 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@@H](C)C4)cc3)sc2n1 1857607192 BMKOYHNQTRFGLM-HNNXBMFYSA-N 409.559 2.958 0 1 HFAF N=c1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CC[C@@H](C(N)=O)C3)nc2[nH]1 1857609676 JSOMOZXPIOLBHE-SECBINFHSA-N 403.273 2.723 0 1 HFAF COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCN1C(=O)c2ccccc2C1=O 1857651485 VLWWESFPCRGFSA-SXGWCWSVSA-N 410.407 2.652 0 1 HFAF COc1ccc(Cl)cc1O[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@H]1C 1857653760 JSEMZWQCXWGYNX-BBATYDOGSA-N 411.863 2.918 0 1 HFAF C[C@H](CCCC(O)O)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@]21C 2356503830 USCOGWNSMMJTRS-SPNCLPOISA-N 410.595 2.675 0 1 HFAF CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)[C@@H](O)[C@H]1O 2356549994 JBSMTOQVTJOQST-JBTJIWKXSA-N 410.551 2.888 0 1 HFAF COc1ccc([C@H]2OC[C@@H]([C@@H](CO)c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC 2356674780 UTAPGNJNRTZWOG-DDOIHHOZSA-N 418.486 2.793 0 1 HFAF O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)c1ccccc1 4906418 LWLZRYUSVQXSAI-UHFFFAOYSA-N 414.417 2.823 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H](C(C)(C)O)O4 13431329 UJRXJHPYROZVGI-AABGKKOBSA-N 412.438 2.898 0 1 HFAF biogenic COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)CC3)nc(N)c2cc1OC 28457434 IENDABVHPIIKKS-UHFFFAOYSA-N 423.473 2.688 0 1 HFAF COc1cc(O)c2c(c1C)C(=O)OC/C(S)=N/[C@H](c1nc(C)no1)CSC2 29314858 GMLMBCMZJPDCRS-NSHDSACASA-N 409.489 2.874 0 1 HFAF COc1cc(OC)c2c(=O)c(OCCO)c(-c3ccc(OC)c(OC)c3)oc2c1 84652046 IWLAOKUNSFJSGX-UHFFFAOYSA-N 402.399 2.866 0 1 HFAF Nc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1OCc1ccc(O)cc1 84758625 MNXKMOSKTWHXRA-FQEVSTJZSA-N 422.437 2.685 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C2=O 95688462 KXQBGTLFJGTYSJ-RZQQEMMASA-N 420.554 2.654 0 1 HFAF CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)[C@H](C)O4)CC2)cc1 96274113 JOXGAKHVVVHYRB-KRWDZBQOSA-N 422.529 2.786 0 1 HFAF CC(=O)NC12CC3C[C@H](C1)C(OC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)[C@H](C3)C2 101371118 KQHQICQDJAXTIW-XHEMAVGOSA-N 421.538 2.805 0 1 HFAF CCOC(=O)[C@@H]1C(C)=NC(SC(C)=O)=N[C@@H]1c1ccc(OC(C)=O)c(OC)c1 169687158 HGBPMSKCPDVISE-IAGOWNOFSA-N 406.460 2.951 0 1 HFAF COc1cc(C(=O)N[C@H](CN2CCN(C)CC2)c2ccccc2)ccc1-c1cn[nH]c1 221732495 XOFDPLFMXLSAOK-JOCHJYFZSA-N 419.529 2.804 0 1 HFAF COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccc4)C[C@H]3C)nc21 222740628 RQPQGMWYGNBUKK-OAHLLOKOSA-N 403.490 2.579 0 1 HFAF O=C(O)c1cn(C2CC2)c2c(Cl)c(N[C@H]3CCN(C[C@@H]4CO4)C3)c(F)cc2c1=O 473111484 ZVVJEKAWOMZLKQ-CMPLNLGQSA-N 421.856 2.712 0 1 HFAF CN(Cc1nc2c(Br)cnc(Cl)c2[nH]1)S(=O)(=O)c1cccnc1 586928644 GWAHDGVGVBMPOC-UHFFFAOYSA-N 416.688 2.590 0 1 HFAF COC(=O)c1ccnc2[nH]c(C[C@@H](NC(C)=O)c3ccc(Br)cc3)nc12 586984285 DUKIDDXDAFBJAG-CQSZACIVSA-N 417.263 2.927 0 1 HFAF N=c1[nH]c2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc-2c(Cl)[nH]1 587004513 VPHXURCEBIVKPH-ZCFIWIBFSA-N 408.643 2.768 0 1 HFAF CS(=O)(=O)c1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1 587276914 XCTLPERXLLFHGT-UHFFFAOYSA-N 410.245 2.717 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc([C@@H]3CCOC3)n2)cc1OC(F)F 653671255 BNGNTPJNPGDBAC-WXHSDQCUSA-N 421.473 2.920 0 1 HFAF Cc1nncc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)n1 963452674 YYNNCEFCICWRJQ-FPOVZHCZSA-N 413.437 2.902 0 1 HFAF Cc1nc2n(c(=O)c1CCN1CCN(c3nccc4sccc34)CC1)CCCC2 1772579235 GZMFCBBYSYSGOZ-UHFFFAOYSA-N 409.559 2.862 0 1 HFAF COC(=O)C1=C(C)N=C(C)C(=C(O)OC)[C@H]1C(=O)O[C@@H](C)C(=O)c1ccccc1 1857626949 NBLNBGWFTPQTBZ-SUMWQHHRSA-N 401.415 2.755 0 1 HFAF COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCC2)cc1 1857650003 HYKXUFBPEXNMOU-UHFFFAOYSA-N 408.907 2.716 0 1 HFAF O=C(N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(C2CCCC2)n1)c1cccs1 2356588547 YDOMBNFFZSWFJS-XYVMCAHJSA-N 400.504 2.572 0 1 HFAF CC[C@H]1O[C@H]2O[C@@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@@H](O)[C@@]2(C)[C@]1(C)O 13373886 GPXPJKFETRLRAS-YDLLFJSNSA-N 418.486 2.734 0 1 HFAF in-man O=C1[C@@H]2CCCN2C(=O)CN1CCCCN1CCN(c2cccc3ccccc23)CC1 13642255 MVBMPBOFZZZYGQ-QHCPKHFHSA-N 420.557 2.575 0 1 HFAF O=c1[nH]ccn1-c1ccc(OCCCCOc2ccc(-n3cc[nH]c3=O)cc2)cc1 27437963 OCGNAEMOWVAPSB-UHFFFAOYSA-N 406.442 2.883 0 1 HFAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N1CCNCC1 82082433 AKGNKJFBROPEAJ-HXUWFJFHSA-N 406.486 2.681 0 1 HFAF O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCCC1 95894323 RGFKRLBPNNQSNH-VSKRKVRLSA-N 405.498 2.978 0 1 HFAF O=P(O)(O)C(C[n+]1ccc(-c2ccccc2-c2ccccc2)cc1)P(=O)(O)O 96900286 GKKWZULJTKVDNE-UHFFFAOYSA-O 420.318 2.990 0 1 HFAF COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 100122119 VVOBTDJNQAGNFJ-AKFKNWHVSA-N 412.505 2.890 0 1 HFAF C[C@@H]1CCC[C@H](NC(=O)c2ccc(C/N=c3/c(N4CCCC4)c(O)c3=O)cc2)[C@@H]1C 101927327 STWMCHDWLKCUEX-QHVLRWTFSA-N 409.530 2.884 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ncc(-c3ccccc3)nc2n1 169058371 XGEKUVWMLVBGDP-HOTGVXAUSA-N 406.490 2.537 0 1 HFAF O=C(c1ccccn1)N1CCN(C[C@H](NCc2ccccn2)c2ccc(F)cc2)CC1 198335584 XWZXSKJTJMAUGP-QHCPKHFHSA-N 419.504 2.905 0 1 HFAF O=C(Nc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1)c1cnccn1 219765293 ODBKVNVAILHDIT-HXUWFJFHSA-N 404.470 2.527 0 1 HFAF CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc2)CC1 299806933 KLUXSYQUVHQEFJ-UAPYVXQJSA-N 403.523 2.777 0 1 HFAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cnnc(O)c3[nH]2)C[C@@H](C)O1 586969610 XQDMABGHEIGDKW-VXGBXAGGSA-N 423.502 2.908 0 1 HFAF CSc1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 587182528 IRTYGSLQHVJLMC-UHFFFAOYSA-N 400.201 2.758 0 1 HFAF CCOC(=O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2cccn2)n1 653702396 COCPOHVETYTCOZ-UHFFFAOYSA-N 406.490 2.633 0 1 HFAF COc1cc(-c2nnc(SCC(=O)c3ccccc3)n2N)cc(OC)c1OC 653901877 XQHHAQMOASJRBK-UHFFFAOYSA-N 400.460 2.660 0 1 HFAF C[C@]1(c2ccc(O)c(CCO)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962630414 FBLKHYHIKCATJS-BJKOFHAPSA-N 406.482 2.837 0 1 HFAF O=C(O)Cc1ccc2c(c1)[C@]1(NCCc3nc4ccccn4c31)c1ccccc1C2=O 962979932 BDRSQAZHRVJMCU-RUZDIDTESA-N 409.445 2.943 0 1 HFAF CC1=C[C@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356322512 LTVQDOVYMQVRDS-BDTNDASRSA-N 412.578 2.830 0 1 HFAF NC(=O)[C@@H](c1cccnc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 13729112 GLTUBCTYVRAYJJ-HSZRJFAPSA-N 414.509 2.584 0 1 HFAF O=C(Cc1ccc(N2CCC(NCc3ccccc3)CC2)cc1)N1CCC(O)CC1 14991123 HVOOJBUIDSQGTP-UHFFFAOYSA-N 407.558 2.971 0 1 HFAF O=C1CN2Cc3cc(OCCCC(=O)N4CCC[C@H]5CCCC[C@@H]54)ccc3N=C2N1 26939124 ZEGFXYAZIAXWKJ-UZLBHIALSA-N 410.518 2.960 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccccc2F)CCO1 27713340 YGDQXRMEVPFSTR-CQSZACIVSA-N 407.873 2.701 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@]2(=O)OCc3ccccc3O2)C[C@H]1F 29345017 RGTPCJQKGORYNJ-UQIGOGMASA-N 421.325 2.768 0 1 HFAF O=C(O)C1=NO[C@H](c2ccc(N3CCN(C(=O)NCCc4ccccc4)CC3)cc2)C1 40405455 QHBWRAFDNHKSCG-NRFANRHFSA-N 422.485 2.663 0 1 HFAF O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 84688100 VPQWKDKXRKHUGC-UHFFFAOYSA-N 406.486 2.782 0 1 HFAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@H]23)cc1 95874935 DQONZGXXCUBKLF-DNVJHFABSA-N 414.571 2.846 0 1 HFAF NCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168450831 FZTBSKQATJVTCR-YYIAUSFCSA-N 418.335 2.681 0 1 HFAF O=C(c1ccc(-c2cc(Cl)ccc2F)cc1)N1CCN(C(=O)C2(O)CC2)CC1 218707679 AUVRXJKKYDGXMP-UHFFFAOYSA-N 402.853 2.955 0 1 HFAF COC(=O)c1cccc(-n2c(=O)n(C[C@@H]3C[C@H]4CC[C@H]3C4)c(=O)c3cccnc32)c1 253688512 QDBTVMABMFSDIU-ZOBUZTSGSA-N 405.454 2.770 0 1 HFAF COc1ccc(Cc2nc3c(C)ccc(C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956728 GOLHLMZIZLBORI-UHFFFAOYSA-N 415.515 2.800 0 1 HFAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587394299 SZYJWIPWMBGCBU-JOCHJYFZSA-N 407.426 2.556 0 1 HFAF Nc1c(C(=O)O)ccc2c1[C@@]1(NCCc3nc4ccccn4c31)c1ccccc1C2=O 962985748 GISXTRLUSKWLTF-DEOSSOPVSA-N 410.433 2.597 0 1 HFAF CCc1ccc(Cn2c(=O)n(CC3CC3)c(=O)c3c2nc2cc(OC)ccn23)cc1 1772588185 VSOZZMAKGFIDLM-UHFFFAOYSA-N 404.470 2.840 0 1 HFAF CCN1C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)N(c2ccc(OC)c(N)c2)C1=O 1857759003 QNAUZNRXYJTCKQ-GOSISDBHSA-N 415.446 2.833 0 1 HFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC)cc1 2356301342 AJDWPSWWXWDUFK-JYAXBFRTSA-N 416.566 2.638 0 1 HFAF CN(C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1)c1ccccc1 2356527299 CDGOERLIBLLKCC-SCTDSRPQSA-N 405.589 2.873 0 1 HFAF O=C(N[C@H]1CCc2ccccc21)C1=COC2=NC(=O)N(Cc3ccccc3)CCN12 205224910 ISHYXDMWSSUIHW-IBGZPJMESA-N 402.454 2.956 0 3 HFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)Cc2ccccc2OC)C1 4612170 POLYNMATZVFEFR-MOPGFXCFSA-N 422.591 2.893 0 1 HFAF CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N[C@H](C)c2ccco2)c1=O 12508398 NRJPXIJVLBZVNG-MRXNPFEDSA-N 407.470 2.925 0 1 HFAF C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2cccnc2)c[nH]1 14962740 NTOPCHNZZCMHKE-UNOMPAQXSA-N 416.441 2.713 0 1 HFAF COc1cc(CNC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)ccc1O 28103926 FCYHNCUTCOCVHX-UHFFFAOYSA-N 410.396 2.846 0 1 HFAF C[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1 43201053 JPRBQBBNWFDFSU-AUUYWEPGSA-N 411.481 2.846 0 1 HFAF O=C(Nc1ccc(O[C@@H]2CCN(C(=O)[C@H]3CCCO3)C2)cc1)N1Cc2ccncc2C1 166352961 VEASUYIINLQDCM-NHCUHLMSSA-N 422.485 2.788 0 1 HFAF CNC(=O)c1cc(F)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701922 TZAFGKFLPAETHV-UHFFFAOYSA-N 407.409 2.639 0 1 HFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3ccc(F)cc32)CC1 261086096 COXAVLPZGJLXOV-RZDIXWSQSA-N 409.527 2.783 0 1 HFAF CCCCCCNC(=O)CC(=O)N[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 299804775 VWZYGNQGQIOGPD-MQCCDSKTSA-N 408.539 2.936 0 1 HFAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586935694 FZNKRACKXTWVCL-JTQLQIEISA-N 415.306 2.699 0 1 HFAF N=C(N)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 587003860 XUSGQFQOXBMVAE-UHFFFAOYSA-N 414.263 2.578 0 1 HFAF O=S(=O)(NCc1nc2c(Br)ccnc2[nH]1)c1ccc(F)c(F)c1F 587133835 CFHNARCVNQEGJG-UHFFFAOYSA-N 421.198 2.616 0 1 HFAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1N1CCS(=O)(=O)CC1)CC2=O 587494478 XKYIUYLPPQYJFY-PZJWPPBQSA-N 407.532 2.722 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CNS(=O)(=O)c1ccsc12 587614314 RTUFUZRLZVTSNO-BEFAXECRSA-N 415.448 2.603 0 1 HFAF Nc1ncc(-c2nc(N3CCOCC3)c3ccc(Nc4cccnc4)cc3n2)cn1 653713269 SMMLLDJFRZDHOK-UHFFFAOYSA-N 400.446 2.644 0 1 HFAF Cc1nc(C)c(C(=O)N2CCC3(CC2)C[C@@H]3CNC(=O)N2Cc3ccncc3C2)o1 1772578280 UDWXXTJROJGPCK-GOSISDBHSA-N 409.490 2.654 0 1 HFAF COc1nn(-c2ccncc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 1911574113 KVJFGNCSRKLHAJ-UHFFFAOYSA-N 404.434 2.763 0 1 HFAF CC(C)(C)CCN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356339365 JNQMGNUNFNWSLT-KJJMTIBFSA-N 413.562 2.982 0 1 HFAF C[C@H](CCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O 2356558343 WDFCEBWMCPQIFZ-WDMXLXEJSA-N 404.544 2.985 0 1 HFAF CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(F)ccc3NC(=O)[C@@]12C 36387206 KAWYGEVNDKLXKF-JYISGYRJSA-N 424.428 2.922 0 3 HFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CC2CCCCC2)c1 61908290 QYUIQWRBXRHUOB-HXUWFJFHSA-N 410.511 2.900 0 3 HFAF O=S1(=O)C[C@@H](N2CCC(Cc3ccccc3)CC2)[C@H](COCc2ccccc2)N1 61923694 VNFZJJPHPKFXEE-XZOQPEGZSA-N 414.571 2.828 0 3 HFAF NC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1 593381 BYFGXTUYWNOQIF-UHFFFAOYSA-N 408.470 2.545 0 1 HFAF CC[C@@]1(c2ccc(N3C(=O)c4cc(OC)c(OC)cc4C3=O)cc2)CCC(=O)NC1=O 1638990 IJZDYZZLCBGYIV-QHCPKHFHSA-N 422.437 2.589 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1N(C)Cc3c(cc(OC)c4c3OCO4)[C@]1(C)[C@H](O)C2 14417781 CUVAOVCIXOPMNR-WTIAFYNJSA-N 413.470 2.803 0 1 HFAF biogenic,in-vitro N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1 26293254 LGGSWURRUMPZNN-UHFFFAOYSA-N 416.481 2.805 0 1 HFAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3CC3CCC3)cc2[nH]1 35918978 VASVMMMRCCPMAJ-JOCHJYFZSA-N 406.442 2.612 0 1 HFAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(O[C@H]4COC[C@@H]4O)ccc3F)nnc12 145751756 OOKPOAVUCNJJLK-OALUTQOASA-N 421.432 2.803 0 1 HFAF NCCCCN(C[C@@H]1CN(Cc2ccccc2)CCN1)[C@H]1CCCc2cccnc21 166209710 FSFDEFLPJSVACO-ZEQRLZLVSA-N 407.606 2.974 0 1 HFAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(C(C)(C)O)cc1F 221675658 MGUKRKGLGOTAFE-LYOVBCGYSA-N 422.432 2.861 0 1 HFAF COc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)c(I)c1 587180671 WJNZBEVTGMYEDY-UHFFFAOYSA-N 400.201 2.627 0 1 HFAF Nc1ncc(-c2cc([C@H]3[C@@H]4COC[C@@H]43)nc(N3CC4CC3C4)n2)cc1OC(F)F 653667550 GVWUYBAEJAUWRW-WKHZBHJPSA-N 401.417 2.681 0 1 HFAF CC(C)c1nn(C)c2c1[C@]1(CC(=O)Oc3c1c(=O)n1c4c(cccc34)CCC1)NCC2 962921641 PFGXKLRNOOLXEG-DEOSSOPVSA-N 418.497 2.503 0 1 HFAF C[C@@H](C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772598792 DCSXTLHBDWIWNW-RHSMWYFYSA-N 419.476 2.529 0 1 HFAF O=C(O)c1cnn(-c2nc3cn(Cc4ccc(-c5ccccc5)cc4)nc3c(=O)[nH]2)c1 1911583100 WXKXBFWBHIRYKG-UHFFFAOYSA-N 412.409 2.719 0 1 HFAF CC(=O)OCC1=C[C@H](O)C[C@]2(C)[C@@H]1CC[C@H]1C[C@H]3C[C@@]12CC[C@@]3(O)COC(C)=O 2356336383 MFGBRRYIFWHNIZ-VRKKSXQKSA-N 406.519 2.757 0 1 HFAF O=C(NCc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(-c3ccccn3)on2)CC[C@@H]1O 2356475162 QXVSEVPKUYUYMF-CBQOVEMMSA-N 422.485 2.687 0 1 HFAF COC(=O)C(C)=CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@@H](C1)N2C 2356491130 DFGZBHQWARLLMF-NMLBUPMWSA-N 413.470 2.509 0 1 HFAF CCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1 5068117 RUJBWNQMYONHIH-MRXNPFEDSA-N 416.528 2.898 0 3 HFAF CCC(=O)N1CCC[C@H](C(=O)NS(=O)(=O)c2cc(C)c(Cl)cc2C)CC1 61906519 DRHGVSZNXPDPLW-AWEZNQCLSA-N 400.928 2.800 0 3 HFAF COCCCN1C(=O)[C@H](CC(=O)N2CCCCC2)[C@]2(C(=O)OC)CCCCC=C12 203464305 UCMNARWXZRCABZ-HTAPYJJXSA-N 406.523 2.501 0 3 HFAF O=C(N[C@@H]1CCc2ccccc21)C1=CN2CCN(Cc3ccccc3)C(=O)N=C2O1 206059466 RYUJZCJCPZRHSR-LJQANCHMSA-N 402.454 2.956 0 3 HFAF COC(=O)c1cc(OC[C@H]2CN(c3ccc(C4=CCOCC4)c(F)c3)C(=O)O2)no1 27423593 SVSIZLLWSVZYDD-CQSZACIVSA-N 418.377 2.808 0 1 HFAF CCOc1ccc(CC(C)(C)NC[C@@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 35951138 JALKRHQYYXOVJR-LJQANCHMSA-N 400.475 2.766 0 1 HFAF Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)[C@]3(CCNC3)CNC4=O)ccn2)cc1C 73240299 SWTKULKSQOJRAV-DEOSSOPVSA-N 415.497 2.920 0 1 HFAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCN(C)C)cs1 82071831 KTTJURDRXDLPQX-QGZVFWFLSA-N 421.588 2.842 0 1 HFAF O=C1c2ccccc2C(=O)N1C[C@H](CO)N1CCC(c2noc3cc(F)ccc23)CC1 89455469 BONUULCCSWZFOA-MRXNPFEDSA-N 423.444 2.803 0 1 HFAF CCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(OC)c(OC)c1OC 101906693 NCJPBPLNYBLBPD-LWFDYCOSSA-N 403.439 2.981 0 1 HFAF CO[C@H]1CC[C@H](CN2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 113219423 KXDXRGGNJRTDPF-FZNQNYSPSA-N 411.506 2.730 0 1 HFAF O=C(N[C@@H](Cc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)O)OCc1ccccc1 587203121 NYOCQUUENZPBCE-INIZCTEOSA-N 411.414 2.646 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CO[C@@]4(CCN(C(=O)OC(C)(C)C)C4)C1)[C@@H](C2)C3=O 587443880 MMVFJZHDRFHXMS-RXYZOABWSA-N 401.459 2.981 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(C(F)(F)F)N1 587704730 JRWDUNHFWQAUDS-JVXZTZIISA-N 404.223 2.925 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2ccncc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587778423 NBPPKJLPNQFJMQ-WLRWDXFRSA-N 421.266 2.893 0 1 HFAF O=C(c1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1)N1CCN(CCO)CC1 587951198 KMSNQMJWBJPAEX-UHFFFAOYSA-N 420.513 2.911 0 1 HFAF CCOC(=O)[C@@]1(c2ccc3c(c2)OCCO3)N[C@H](C)Cc2c(OC)ccc(OC)c21 963586398 VIYCBDVWJPLPFV-FATZIPQQSA-N 413.470 2.816 0 1 HFAF CCOC(=O)CCC(=O)NC[C@]1(C(C)(C)C)N[C@H](C)Cc2c(OC)ccc(OC)c21 963634115 JKZWQNSYEICEKB-CMJOXMDJSA-N 420.550 2.939 0 1 HFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OCCO)c2cn1)c1ccc(F)cc1 1772633356 VDDGASAXDJBHQM-SNVBAGLBSA-N 402.386 2.521 0 1 HFAF COc1cccc(NC(=O)c2cnc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)s2)n1 1857755498 JQPUNKDGBVSSQO-FHGNATFXSA-N 419.532 2.690 0 1 HFAF COC(=O)C(=Cc1ccc2c(c1)OCO2)C(=Cc1ccc2c(c1)OCO2)C(=O)OC 2356627306 DUGIKHHFHOYBJI-UHFFFAOYSA-N 410.378 2.957 0 1 HFAF O=C1NCCCN(C(=O)C=Cc2ccccc2)CCCCN[C@H](c2ccccc2)[C@H]1O 2356689309 FEFXJQOBIJQEHW-DNQXCXABSA-N 421.541 2.520 0 1 HFAF Brc1ccc(Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1 201477325 WEGJQERBTMCCRL-UHFFFAOYSA-N 400.280 2.988 0 3 HFAF CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 760316 VTWJFGDOCPBMRG-WBVHZDCISA-N 405.564 2.976 0 1 HFAF CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c(C)c2c1=O 2477369 IMTVMPHDDQUOBL-OKILXGFUSA-N 418.563 2.753 0 1 HFAF CC(=O)Nc1ccc(Oc2ccc(N3C[C@H](CNC(N)=S)OC3=O)cc2F)cc1 28379535 DEUOBDNMKVQUMC-HNNXBMFYSA-N 418.450 2.735 0 1 HFAF CN[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 28523159 CUUMKKLQAZHRPL-LHJRTOHJSA-N 403.475 2.656 0 1 HFAF O=C([C@H](O)c1ccc(Br)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1 28891580 XWMMNGXDPDSMBN-GOSISDBHSA-N 415.291 2.708 0 1 HFAF COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccccc1 40972589 KJSDVSGSFRRLSV-WBVHZDCISA-N 423.874 2.502 0 1 HFAF CC(C)(CO)Nc1nc(-c2cc(O)cc(Cl)c2)c2c(N)c(C(N)=O)sc2n1 82157990 IEIWULTUQINCEL-UHFFFAOYSA-N 407.883 2.581 0 1 HFAF O=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1 95901307 BPSRPVVMUNHJKG-MPBPYYHOSA-N 416.405 2.939 0 1 HFAF CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3ccnc(N)c3)cs2)c1 113836349 CWFBWCJRVBRKPQ-UHFFFAOYSA-N 402.501 2.945 0 1 HFAF CC[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224712087 AYHIGZGARNWBQM-AWEZNQCLSA-N 416.478 2.581 0 1 HFAF CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(N3CCCC3)cc2)CC1 299819897 GIBVDDSKHMENQW-SAABIXHNSA-N 411.506 2.950 0 1 HFAF Cc1c(I)cnn1[C@H](C)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587182137 LUUWHQRGHNVWEL-MRVPVSSYSA-N 423.214 2.613 0 1 HFAF COC(=O)c1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1N1CCOCC1 587445287 UDSZJQNFYDOMIZ-VGSWGCGISA-N 409.438 2.807 0 1 HFAF C[C@@H](C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)N1C(=O)CC(C)(C)C1=O 653784907 QJOSAXLUUAJZPZ-LBPRGKRZSA-N 412.317 2.816 0 1 HFAF O=C1N=C(C2CCCCC2)NC12CCN(S(=O)(=O)CCc1ccccc1)CC2 1857759364 YQVUJAWOSQTDKQ-UHFFFAOYSA-N 403.548 2.502 0 1 HFAF CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H]1C[C@@H](C)C(=O)CC=C2C[C@@H](OC2=O)[C@@H]1C(C)C 2356413374 AFUMIYBQVASBPA-NLTNSNBCSA-N 408.491 2.999 0 1 HFAF OC[C@@H]1[C@H](O)C[C@H](NC2CCCCC2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356762503 ARJMXHFTWIBDHG-WZYRSQIMSA-N 411.546 2.878 0 1 HFAF Cn1cc(C2=C(c3c([S@](C)=O)n(C)c4ccccc34)C(=O)NC2=O)c2ccccc21 13447823 BEWICDRUAXGGBV-SSEXGKCCSA-N 417.490 2.975 0 1 HFAF COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1nc(C(=O)O)cc3c4ccccc4n(c13)[C@@H]2C 14414390 LZGVQMDOYIHEME-HPJFQYGPSA-N 408.410 2.643 0 1 HFAF Cc1cc(C)cc(-n2ccn3c(CCC(=O)NCc4ccccc4)nnc3c2=O)c1 15736330 BGEQUVJEXCSBNM-UHFFFAOYSA-N 401.470 2.746 0 1 HFAF CN(C)C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CCO1 26276948 BAQIABQLVFDMMH-GFCCVEGCSA-N 423.872 2.594 0 1 HFAF CN(Cc1cc2ccccc2o1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 26962535 ITLKBQOVRVVLPP-KRWDZBQOSA-N 404.488 2.676 0 1 HFAF CCOC(=O)c1cn2ncnc(N(C)c3cc(C(=O)NOC)ccc3C)c2c1CC 28966278 DODKDYVCZSASDO-UHFFFAOYSA-N 411.462 2.836 0 1 HFAF CN(C[C@@H](O)CNCc1ccccc1Cl)S(=O)(=O)c1cccc2cnccc12 29129142 NYNVBLGKIZCIPU-KRWDZBQOSA-N 419.934 2.659 0 1 HFAF CCN1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 34635890 GRFCHFVLEURDEF-OAHLLOKOSA-N 401.338 2.864 0 1 HFAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95894397 PANARSZMCJQOBV-BBTUJRGHSA-N 418.415 2.884 0 1 HFAF Cc1ccccc1CNC(=O)Cn1nc2c(c1C)N(C)S(=O)(=O)c1ccccc1-2 103196847 RWYXWGUNCHUXAT-UHFFFAOYSA-N 410.499 2.622 0 1 HFAF CC1CCN(C(=O)c2ccc(C/N=c3/c(N4CCC(C)CC4)c(O)c3=O)cc2)CC1 103587217 YEOKRCUPZQZUQU-QQTULTPQSA-N 409.530 2.837 0 1 HFAF CN(Cc1cccc(-c2cnc(N3CC=C(c4cccnc4)CC3)nc2)c1)C(=O)CN 142901981 HKPHKNCGPOEEFL-UHFFFAOYSA-N 414.513 2.749 0 1 HFAF O=C1Nc2ccccc2[C@@]12[C@@H]1CCCN1[C@@]1(C(=O)Nc3ccccc31)[C@@H]1CCCN12 169340460 MOIOYUABCCJQGW-UWXQAFAOSA-N 400.482 2.624 0 1 HFAF CCn1cc(-c2cc3c(-c4cccc(N5CCN(C(C)=O)CC5)n4)n[nH]c3cn2)cn1 205257118 WADPACGZXLGEBX-UHFFFAOYSA-N 416.489 2.572 0 1 HFAF Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1 205610762 WVDKJJLIGILVRJ-UHFFFAOYSA-N 417.517 2.999 0 1 HFAF in-vitro C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F 218487190 SCTJLRDEEBEWHL-VIFPVBQESA-N 424.333 2.941 0 1 HFAF C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cc(F)cc(C(F)(F)F)c1 225972635 XZGSMXCIURQHIR-VIFPVBQESA-N 424.333 2.941 0 1 HFAF COc1cc2c(cc1OC)[C@H](C(CO)CO)N(C(=S)Nc1ccccc1)CC2 261309207 RVJHXQJGHFHZJL-FQEVSTJZSA-N 402.516 2.601 0 1 HFAF O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cccc(-c2nnn[nH]2)c1 299859948 GEORBVTUQOWIGO-UHFFFAOYSA-N 402.462 2.565 0 1 HFAF COc1cc(Br)cc(C=O)c1OCc1nc2cccc(C(N)=O)c2[nH]1 586980647 ZTQDSLPRDPEZBA-UHFFFAOYSA-N 404.220 2.824 0 1 HFAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2c(O)ncnc2[nH]1 587108340 IQMIERJZQSSCAB-SNVBAGLBSA-N 413.381 2.603 0 1 HFAF NS(=O)(=O)c1ccc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2c1 587167629 PECDGQMBOXEWQL-INIZCTEOSA-N 403.439 2.718 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1c(C)nn(C)c1C)CC2=O 587474969 IULHGUJLOOEXNG-QFIPXVFZSA-N 414.458 2.688 0 1 HFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@H](O)[C@H](O)C1 1772573395 DOILHXAUWXGMJF-CALCHBBNSA-N 419.359 2.619 0 1 HFAF CC[C@H](O)c1n[nH]c2cc(O)c(C(=O)N(C)c3ccc(N4CCOCC4)cc3)cc12 1772577360 ZUAWVLNDUJCQKW-IBGZPJMESA-N 410.474 2.825 0 1 HFAF CC(C)(C)C(=O)OCOP(=O)(/C=C/CN(O)C=O)OCOC(=O)C(C)(C)C 1857763813 PBKURBKJOQAGHW-VQHVLOKHSA-N 409.372 2.668 0 1 HFAF CO[C@@]12CC[C@]3(CO1)[C@@H](CC[C@@H]1[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]13O)C2 2356644433 GFPPTQYNSHRMQH-FMWZFDBRSA-N 418.530 2.567 0 1 HFAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCO 4212822 QALXBRMWPAAHQM-MSOLQXFVSA-N 408.495 2.835 0 1 HFAF CSCC[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cccc(C(C)=O)c1 4909104 BANVJNQOOSPQNC-HNNXBMFYSA-N 412.558 2.989 0 1 HFAF CCCCN1C=CN2c3nc4cc(C)c(C)cc4n3C(C(=O)OC)=C(C(=O)OC)[C@H]12 5499214 IIIJHNJPKYLORH-LJQANCHMSA-N 410.474 2.943 0 1 HFAF Cc1c(F)c(N2CC[C@H](N)C2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 13649756 WQMWSGCVHUOHRW-LBPRGKRZSA-N 417.387 2.952 0 1 HFAF COC(=O)c1cccc(-n2c(=O)n(C[C@H]3C[C@H]4CC[C@@H]3C4)c(=O)c3cccnc32)c1 27707333 QDBTVMABMFSDIU-ZMSDIMECSA-N 405.454 2.770 0 1 HFAF COc1cc(S(C)(=O)=O)ccc1[C@H]1CC(c2c(O)cc(C)oc2=O)=NCCS1 28899070 NRFFWRWKTDTHJZ-QGZVFWFLSA-N 423.512 2.733 0 1 HFAF O=c1[nH]nc(CN2CCO[C@@]3(CC[C@H](c4ccccc4)CO3)[C@@H]2c2ccccc2)[nH]1 36323623 OFVLRXHTQBIQPR-IEIRFRATSA-N 406.486 2.962 0 1 HFAF O=S(=O)(C1=C(Cl)N[C@H]2SC=CN12)c1cn([C@@H]2CCCNC2)c2ncccc12 55646904 AMYAFRNDXPYXNZ-PIGZYNQJSA-N 423.951 2.507 0 1 HFAF CS(=O)(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72101730 QWMJKMZWDSYHEK-QGZVFWFLSA-N 414.453 2.598 0 1 HFAF COc1ccccc1N1CCN(CCN2C(=O)CC(c3ccccc3)CC2=O)CC1 72176401 LBMXVPSFRAYJDL-UHFFFAOYSA-N 407.514 2.750 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C)C1 95865143 NBHSMMWIQUMOOH-HXUWFJFHSA-N 423.488 2.699 0 1 HFAF O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1 95894745 JXUIDYBNAPLZHZ-PWHSHALESA-N 420.465 2.531 0 1 HFAF Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 101743230 VLURKHBTSLQPKN-XBXCFLQRSA-N 423.517 2.950 0 1 HFAF COc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1 140155323 NDQAUVKBUXNYED-GFCCVEGCSA-N 419.420 2.597 0 1 HFAF COCCOc1ccc(-c2cnc(COc3ncccc3C(N)=O)nc2)c(Cl)c1 169348940 BOEQWSMSRLNESX-UHFFFAOYSA-N 414.849 2.895 0 1 HFAF Cn1nc(Nc2nc(N[C@@H](CO)c3ccccn3)nc3n[nH]cc23)cc1C(C)(C)C 169702571 IQXMBYIANGCMSO-AWEZNQCLSA-N 407.482 2.668 0 1 HFAF C/C=C(\C)C(=O)O[C@H]1CC[C@@](C)([C@H]2CC[C@@]3(C)O[C@H]3C2=O)O[C@@]1(C)COC(C)=O 205251476 YNWMJCUBUPIGGR-QRFABZPISA-N 408.491 2.892 0 1 HFAF CO[C@H]1C[C@]2(CC[C@]3(O2)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC(=O)[C@]3(C)OC(C)=O)CO1 209559102 BYAFYCNUPVUHNU-QTQUPNFJSA-N 424.534 2.765 0 1 HFAF COCC1CN(c2n[nH]c3cc(NC(=O)N[C@H](COC)c4ccccc4)ncc23)C1 210788695 CXLCJZWEMLJJKN-GOSISDBHSA-N 410.478 2.550 0 1 HFAF CC(C)c1cnn2c(NCc3cccc4c3cnn4C)nc(O[C@H]3CCCNC3)nc12 214311961 DNQFOZGVJCKAAB-INIZCTEOSA-N 420.521 2.877 0 1 HFAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](O)C4CCOCC4)[nH]c3c2)cc1 586915533 FSCATQRMHQLMGH-IBGZPJMESA-N 417.487 2.832 0 1 HFAF N=c1[nH]c2nc(CCn3cc(Br)c(C(F)(F)F)n3)nc-2c(Cl)[nH]1 587119031 UGMCEFXIWRIHNY-UHFFFAOYSA-N 410.585 2.591 0 1 HFAF CCOC(=O)[C@H](F)[C@@]1(C(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587716854 DXMQGRNNDZXYKO-UNLTUULFSA-N 420.250 2.782 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@]13N[C@H](C)Cc1cc(Br)c(F)cc13)N2C 587771019 DUHXYXLABPXRGY-WOFFXHQBSA-N 411.315 2.973 0 1 HFAF C[C@@]1(C(=O)Nc2nn[nH]n2)CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc21 621478478 VJEJYYUILOBUKR-GOSISDBHSA-N 416.363 2.775 0 1 HFAF CCOC(=O)[C@H]1CN(c2ccc(C)cc2)C[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963557637 YCOGZDULDXWTTH-IMWIBFENSA-N 424.497 2.503 0 1 HFAF CN1[C@@H]2COC[C@H]1C[C@@H](OC(=O)c1cn(-c3cnn(CCF)c3)c3ccccc13)C2 1772623144 SDOGNOXMEIGHPK-ALXJQNPVSA-N 412.465 2.815 0 1 HFAF C=CC(=O)N1CCN(c2ncnc3c2CCN(c2cccc4ccc(O)cc24)C3)CC1 1857591973 OXCJEOQZAFLZFZ-UHFFFAOYSA-N 415.497 2.733 0 1 HFAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(F)c1 2356460838 MFAMKOPKRDIIKY-JWWGGVBKSA-N 404.530 2.768 0 1 HFAF COCC(=O)N[C@@H]1[C@@H](c2ccccc2)N(Cc2ccncc2Cl)CC[C@@]1(C)O 2356546234 FIQUYDQOPJNBFA-NJDAHSKKSA-N 403.910 2.564 0 1 HFAF COc1ccc([C@H]2C=C3CNS(=O)(=O)[C@H]3C[C@@H]2OC(=O)c2cccs2)cc1 13830717 RJCSJNITFSDJLI-RYRKJORJSA-N 405.497 2.698 0 1 HFAF CN[C@@H]1CCC[C@H]1CN[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(C)(C)C 45506136 CUGHDZYIPPUBTP-LRXVAGHRSA-N 417.594 2.981 0 1 HFAF O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1 66098497 FCDBCRNHJZQDCG-MSOLQXFVSA-N 408.481 2.648 0 1 HFAF CN(C)c1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1 66100407 NRGIVIQFEJCODW-FVTFTPSCSA-N 416.905 2.563 0 1 HFAF O=C(O)Cc1c2n(c3ccccc13)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 66104025 ZYXLFPFPUDKFET-CQSZACIVSA-N 402.447 2.701 0 1 HFAF COc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccco3)nn4C)C2)cc1 82196054 XCNDBWHMNPCDFP-UHFFFAOYSA-N 404.426 2.729 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C)C1 95865142 NBHSMMWIQUMOOH-FQEVSTJZSA-N 423.488 2.699 0 1 HFAF O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN2CCC[C@H]2C1 113742204 KHIZNEYVKZPOBP-INIZCTEOSA-N 403.479 2.547 0 1 HFAF CC(C)(C)NC(=O)c1cnn2ccc(N3CCC[C@H]3c3cc(F)cnc3CO)nc12 169704177 RBUKDNPGCFVSTN-KRWDZBQOSA-N 412.469 2.626 0 1 HFAF NC(=O)c1ccccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220241369 NJOIVUBTSSODPX-UHFFFAOYSA-N 416.484 2.573 0 1 HFAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@H](CO)C(=O)O)C2=O)cc1 220673276 QNUMWZVNTAHIME-GOSISDBHSA-N 401.459 2.646 0 1 HFAF Cc1cc(C)nc(N[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2c(F)cccc2-n2nccn2)n1 473170613 BWYZQMQGNXYUFM-DJIMGWMZSA-N 407.453 2.671 0 1 HFAF Nc1nc(Cl)c2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2n1 587001431 ZOADFDLEICCNRU-UHFFFAOYSA-N 408.599 2.830 0 1 HFAF COC(=O)C(=O)c1c(-c2ccnn2C)[nH]c2c1c(Br)cc1n[nH]cc12 587622580 DARDZMRFWJZMOE-UHFFFAOYSA-N 402.208 2.563 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2NC(=O)C=C(C(F)(F)F)N2)N1 587716182 CTLPISDEDLBGIQ-CVUUYDKKSA-N 408.193 2.655 0 1 HFAF COCCNC(=O)c1cc([C@@]2(CC(C)C)NCCc3c2c(C(C)C)nn3C)c[nH]1 962921340 SUXVJPOMEWGQNE-JOCHJYFZSA-N 401.555 2.683 0 1 HFAF CCOC(=O)C[C@@]1(Cc2cccc(F)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963474953 XXZOKLDHDWHFDS-HTAPYJJXSA-N 401.434 2.830 0 1 HFAF COc1c(O)cc2c(c1OC)-c1c(cc3c(c1OC)OCO3)C(=O)[C@](C)(O)[C@H](C)C2 2356639245 IXNUVJXELYIQPE-ZQJOYCHOSA-N 416.426 2.940 0 1 HFAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)C1 769558 BADZWYIDIJPGEF-WPYKKVEZSA-N 420.513 2.581 0 1 HFAF COc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)O)CC2)cc1 2928381 ZOZQTQWDZUZYCV-VMPITWQZSA-N 406.460 2.647 0 1 HFAF CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 4546816 SGJUDEXBQXFYDV-DHIUTWEWSA-N 424.541 2.791 0 1 HFAF COc1ccc(C(=O)NCCc2cnn(C)c2)cc1OC1CCN(C(C)C)CC1 20993040 YXOUXJLFNZBOJF-UHFFFAOYSA-N 400.523 2.653 0 1 HFAF C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccncc1 38579307 QECCYZYZCPNCFE-NSHDSACASA-N 413.377 2.732 0 1 HFAF Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4ccc(CN)cc4)c3)cc21 73276772 ZRHPBSFJSCHTOV-UHFFFAOYSA-N 415.497 2.750 0 1 HFAF COc1ccc(C(=O)NCCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC 95580883 GRRWDVUTDJSYAM-SFHVURJKSA-N 413.518 2.959 0 1 HFAF COCC(=O)N1CCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166188171 INQDIJMKEBEUFH-UHFFFAOYSA-N 410.474 2.646 0 1 HFAF O=C(Nc1ccc(O[C@H]2CCN(C(=O)[C@H]3CCOC3)C2)cc1)N1Cc2ccncc2C1 166795484 XQIXTAPBSTXEEA-UWJYYQICSA-N 422.485 2.646 0 1 HFAF CC1=NN(C(=O)c2cc3ccccc3oc2=O)C(=O)[C@@H]1CNc1ccc(C(=O)O)cc1 169351893 QRUPOMJNOWRCFH-QGZVFWFLSA-N 419.393 2.578 0 1 HFAF O=C(N[C@@H]1CCCC[C@H]1O)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 169704222 XCLDJXYOZUVDAT-GUDVDZBRSA-N 424.480 2.638 0 1 HFAF Cn1ncc(NC(=O)c2csc(-c3cccnc3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 221377841 LFFHWSBEWVYLIO-IOASZLSFSA-N 416.482 2.708 0 1 HFAF CC(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261104726 HGDNRYBOAYQHNG-WGSAOQKQSA-N 400.567 2.860 0 1 HFAF CN(Cc1nc2c(F)cnc(Br)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169668 GVHJNBRFDRLMSR-UHFFFAOYSA-N 417.235 2.819 0 1 HFAF COC(=O)N1C[C@@H]2CC[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C[C@@H]2C[C@H]1C(=O)O 587401212 UDTHOYNMNZXRBE-WBBSMDBASA-N 402.447 2.623 0 1 HFAF C=CC(=O)N1CCC[C@@H](n2nc(/C=C\COc3ccccc3)c3c(N)ncnc32)C1 1857770399 PPSUGEOXQINUSA-MRDWYFFCSA-N 404.474 2.850 0 1 HFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccccc1 2356286467 XNPWOHPBNXQDAB-JYAXBFRTSA-N 402.608 2.794 0 1 HFAF CC(=O)O[C@]12CC[C@@](C)(O)C=C[C@@]13CC[C@H]2[C@@](C)(C=CC=C(C)C(=O)O)OC3=O 2356650327 AROWACRIPDBCHW-JDNQWYDXSA-N 404.459 2.688 0 1 HFAF CC[C@H](C)[C@]1(OC)NC(=O)[C@H](Cc2ccccc2)n2c1nc1c(c2=O)C=CC=CO1 2356862797 UNKBGIGJMVVZES-FMKFIRIRSA-N 407.470 2.922 0 1 HFAF NC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1 13656519 NAPPFTPKUGKSKQ-IERDGZPVSA-N 407.422 2.701 0 3 HFAF COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1 36384319 WELRGFCNJKJVDZ-FXAWDEMLSA-N 412.486 2.629 0 3 HFAF N[C@H](Cc1ccc(F)cc1)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1 61907676 LVAUOYZMNDJOEN-MRXNPFEDSA-N 415.494 2.776 0 3 HFAF O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccnc1)CC2 28564120 DQALBJZNLDLJRD-ZJSXRUAMSA-N 406.530 2.640 0 1 HFAF COc1cc(C(=O)c2n[nH]c3c(CCCO)c(OC)ccc23)cc(OC)c1OC 28604097 RLOVRBOUGWZBJG-UHFFFAOYSA-N 400.431 2.753 0 1 HFAF O=S1(=O)C2=CC=CC3=CC=C[C@H]([C@H]32)N1CCCN1CCN(c2ccccc2)CC1 71280897 NHOWEPINPMVVLS-GGAORHGYSA-N 409.555 2.779 0 1 HFAF C[C@@H](CO)n1cnc2c(NCc3cccc(I)c3)ncnc21 95556730 NQKPQDMRLWLHNR-JTQLQIEISA-N 409.231 2.596 0 1 HFAF CN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCCCC1 95880151 OQCCUIMMIVPRNJ-KZKAQZJJSA-N 421.541 2.558 0 1 HFAF Cc1nn(C[C@H](F)CN2[C@H]3CC[C@H]2CC(OCc2cccc(F)c2)C3)c(=O)n1C 143763485 QFPOCCZDNSDJGG-QYZOEREBSA-N 406.477 2.580 0 1 HFAF Cn1c(OC[C@@H](O[C@@H]2CCCCO2)c2ccccc2)nc(-c2ccncn2)cc1=O 146499520 MZKZWPIZMPASPM-TZIWHRDSSA-N 408.458 2.901 0 1 HFAF O=C1C[C@@H](Cc2ccccc2)NC(=O)[C@@H]1C(=O)Nc1ccc(N2CCCCC2)cc1 169727226 XHYMSHCVZKLPBV-KNQAVFIVSA-N 405.498 2.932 0 1 HFAF CCc1ccc([C@H]2NCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1 209527656 PIDQOBZLBVMWFL-GOSISDBHSA-N 404.470 2.554 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(Cl)nc3[nH]2)c1 587229945 DXXIJMRZUYVXIT-UHFFFAOYSA-N 401.854 2.559 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(F)cc(F)c3[nH]2)c1 587230178 FWOQXLUVPMGQOF-UHFFFAOYSA-N 402.401 2.789 0 1 HFAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587259455 HQZVVGZWJBWLPC-HNNXBMFYSA-N 418.475 2.516 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)O2 587395209 LTIOBINNLMCYSO-KDOFPFPSSA-N 417.506 2.674 0 1 HFAF CCCc1c(O)ccc2c1O[C@](CN)(c1ncn(Cc3ccccc3)c1N)CC2=O 587470131 IIJGIQPEOHXLDT-HSZRJFAPSA-N 406.486 2.991 0 1 HFAF C[C@@]1(c2cccc(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607865 OHIIEAQFEKVSOZ-NQIIRXRSSA-N 411.435 2.917 0 1 HFAF CN(C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1)C1CCOCC1 1857580763 HLAZCQCRADSTHS-UHFFFAOYSA-N 403.914 2.775 0 1 HFAF C[C@H](CC(=O)N1CCC(O)([C@@H](C)n2cnn3cccc3c2=O)CC1)c1ccccc1 1857637932 XOTYOXIRFGNVPF-QZTJIDSGSA-N 408.502 2.604 0 1 HFAF N[C@@H](COCc1ccccc1)c1csc(Nc2ccc(C(=O)NCCO)cc2)n1 61895559 PJRDPGBROXXQPO-SFHVURJKSA-N 412.515 2.825 0 3 HFAF O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)c1ccc(Oc2ccccc2)cc1 61895708 JIJVRLSBUNDTMT-GVDBMIGSSA-N 413.455 2.766 0 3 HFAF Cn1cccc1C(=O)N1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1 5396288 BEQNAIZDIPAABU-IBGZPJMESA-N 420.494 2.673 0 1 HFAF biogenic Cc1cccc2c1O[P@@](=O)(OC[C@@H]1CC[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29391353 KBLRFWMWWKRZIA-SHSSRLJWSA-N 418.346 2.840 0 1 HFAF NC(=O)c1c(Nc2cc(F)cc(F)c2)nc(N[C@H]2CCCC[C@H]2N)n2ccnc12 40862638 WTBBLBQFQMOQBJ-KGLIPLIRSA-N 401.421 2.532 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@@H](C)CO2 95689695 PRQHOYZGRSXLAM-GQIGUUNPSA-N 420.554 2.654 0 1 HFAF O=C1CN(Cc2ccccc2)C[C@H]2[C@@H](c3ccc(Br)cc3)[C@H](CO)N12 95795385 ACSAQYGTITWZNF-CMKODMSKSA-N 401.304 2.620 0 1 HFAF CO[C@H]1CC[C@@H](CN2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 113195620 KXDXRGGNJRTDPF-KOMQPUFPSA-N 411.506 2.730 0 1 HFAF Cc1ncccc1Oc1ncnc(O[C@H]2[C@H]3CO[C@@H]2CN(C(=O)OC(C)C)C3)c1C 169347433 CUSGJPDCMHXABC-NXHRZFHOSA-N 414.462 2.904 0 1 HFAF NC(=O)c1c(N)n(-c2cccc(NC(=O)NC3CC3)c2)c2nc3ccccc3nc12 299834380 XJPBPKXDLBGCMY-UHFFFAOYSA-N 401.430 2.539 0 1 HFAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 299880812 MWXJPWOYAHGKPL-GUDVDZBRSA-N 400.475 2.529 0 1 HFAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(O)ncnc2[nH]1 587140047 ADXDVTFMURLUAU-LBPRGKRZSA-N 413.862 2.917 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N(CCO)CCO)cc1 587568811 DUMGTDIIIDXDSM-ZJSXRUAMSA-N 421.449 2.886 0 1 HFAF COc1cccc2c3c(cnc12)CCN[C@@]31CCCc2c1nn(-c1ccccc1)[n+]2[O-] 963049977 XKPLZIPFQDGLGC-DEOSSOPVSA-N 413.481 2.788 0 1 HFAF Oc1ccc(N2CCN(CCCCOc3ccn4nccc4c3)CC2)c2c1OCCO2 1772630510 ASSMUHYHXZFLKM-UHFFFAOYSA-N 424.501 2.792 0 1 HFAF CC(=O)N1CCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C1(C)C 1772654012 OPFFFTZIWQSCID-UHFFFAOYSA-N 412.881 2.606 0 1 HFAF COc1ccccc1COc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1 1857585881 GUUVWZOCADVBNT-UHFFFAOYSA-N 402.414 2.897 0 1 HFAF S=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCCC1)Nc1ccc(-n2cccn2)cc1 2356286014 IWDHIAQPCGINPU-KNKQGSTJSA-N 424.618 2.965 0 1 HFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C[C@H](O)[C@@H](O)CCC1 2356728688 SCJLXYAZSYMPRD-QAFYXSFHSA-N 419.562 2.883 0 1 HFAF CN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccccc1 2356744851 MGLANNZNCGNTTA-FKBYEOEOSA-N 413.587 2.807 0 1 HFAF O=S(=O)(NCc1cn(Cc2ccccc2)nn1)c1ccccc1Br 96019976 LNXSUMQKKFAGBF-UHFFFAOYSA-N 407.293 2.567 0 3 HFAF Cc1ccc(N2C(=O)CC(=O)N(NC(=O)[C@@H](C)Oc3ccccc3C)C2=S)cc1 6522535 UHEKFFPRIAJIKL-OAHLLOKOSA-N 411.483 2.652 0 1 HFAF CN(C)C(=O)[C@H](c1ccc(-c2ccc(F)cc2)cc1)[C@@H](N)C(=O)N1CC[C@H](F)C1 14959007 YPGNHGMZLLVIHB-XUVXKRRUSA-N 401.457 2.562 0 1 HFAF COc1ccc(CCc2noc3cc(OCCCS(=O)(=O)O)cc(O)c23)cc1O 27430417 QYZKDTJRCQISSZ-UHFFFAOYSA-N 423.443 2.690 0 1 HFAF N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(Cl)cc1Cl 28820815 DHJHUJLYMKNWHR-LLVKDONJSA-N 422.238 2.906 0 1 HFAF O=c1ccc2cc(OC[C@@H](O)CN3CCN(c4ccc(Cl)cc4)CC3)ccc2[nH]1 117793728 MOVHEMVZXCWLLK-IBGZPJMESA-N 413.905 2.743 0 1 HFAF CC[C@@H](CO)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704250 OJEYPUNKJUVVID-KBXCAEBGSA-N 415.444 2.850 0 1 HFAF COc1cc(Nc2nccnc2NS(=O)(=O)c2cccc(N)c2)cc(OC)c1 299820941 ISLARFWIZBJRBF-UHFFFAOYSA-N 401.448 2.620 0 1 HFAF [C-]#[N+]c1ccc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)NC(=N)O[C@@H]4C[C@@H]43)n2)nc1 473213500 SGZYRTFSHSWPSV-QSOSSPEWSA-N 402.336 2.822 0 1 HFAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H](N)CCCNC(N)=O)[nH]c4c3)o2)cc1 587260506 XVCLFPCUIMAPOF-HNNXBMFYSA-N 421.461 2.737 0 1 HFAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(=O)(=O)NCCCO)cc1)CC2=O 587485150 JJMCKYVANGJENN-HXUWFJFHSA-N 419.499 2.712 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(C(F)(F)F)N1 587708203 ZYMICFISQCRUGI-JVXZTZIISA-N 404.223 2.925 0 1 HFAF Cc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 5026280 NKTSGBMHBMXHEB-UHFFFAOYSA-N 418.563 2.990 0 3 HFAF CC(C)C[C@H](C(=O)NC1CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8235468 GIBHYPWRHVQSIL-JPYJTQIMSA-N 408.502 2.897 0 1 HFAF biogenic COc1ccccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3n2)CC1 12356410 PPJBKDPFCCVNFU-UHFFFAOYSA-N 419.529 2.971 0 1 HFAF COC(=O)c1c(Cl)ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4N(C)C3=O)cc12 13587921 YLWZZRRLQSIWPX-MRXNPFEDSA-N 411.845 2.925 0 1 HFAF CN1[C@H]2CC(NC(=O)c3nn(C)c4ccccc34)C[C@@H]1CN(Cc1ccccc1)C2 26393973 WXIHABAOYWVVAM-IHWFROFDSA-N 403.530 2.650 0 1 HFAF CCCCCCS(=O)(=O)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29310065 OGRLFOWFICWPGH-RDTXWAMCSA-N 401.479 2.828 0 1 HFAF CN[C@H]1CCC[C@@H]1CN[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(C)(C)C 45506133 CUGHDZYIPPUBTP-ZWCUEREDSA-N 417.594 2.981 0 1 HFAF O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1 49088461 XATUHDUVAWBHDD-VWLOTQADSA-N 418.541 2.982 0 1 HFAF COc1cc2nc(N3CCC(O)CC3)nc(NCCCOC(C)C)c2cc1OC 82136529 ODJRTZIQBVUJIU-UHFFFAOYSA-N 404.511 2.835 0 1 HFAF Cc1cccc2cc(Cn3cnc4c(N)ncnc43)c(N(C)C[C@@H]3CCCN3C)nc12 95564545 VFXTZCPBDJHFLR-SFHVURJKSA-N 416.533 2.844 0 1 HFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccc(O)cc3)C(C)(C)C2=O)cn1 116676232 JJZBCIBHJJAOJZ-UHFFFAOYSA-N 409.446 2.989 0 1 HFAF O=S(=O)(NCc1nc2cccc(Br)c2[nH]1)c1ccc2c(c1)OCCO2 586941079 DQWOCWKTDFERQU-UHFFFAOYSA-N 424.276 2.575 0 1 HFAF Nc1ncc(Cl)nc1-c1nc2c(I)cnc(Cl)c2[nH]1 587086885 NSGUWBKPIUHMIQ-UHFFFAOYSA-N 407.002 2.909 0 1 HFAF NC(=O)c1cccc(C[C@H](N)c2nc3cccc(I)c3[nH]2)c1 587259948 KBOMEIBPHHZTMW-LBPRGKRZSA-N 406.227 2.509 0 1 HFAF COC(=O)N1C[C@@H]2CC[C@]3(C[C@@H]2C[C@@H]1C(=O)O)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 587440986 CIKUKMISPZRCDD-IZBMWXIMSA-N 415.442 2.523 0 1 HFAF COc1cc(/C=C/C(=O)OCCc2cc(OC)c(O)c(OC)c2)cc(OC)c1O 653857513 NHHFSKUXDNCGQB-AATRIKPKSA-N 404.415 2.931 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(C(C)C)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962625938 DIIZPSONOASCQG-KDOFPFPSSA-N 417.380 2.558 0 1 HFAF O=S(=O)(Nc1cc2c(O)nccc2cc1F)c1ccc(N2CC[C@H](O)C2)s1 1772620133 DSUZLJDXUJUTGI-NSHDSACASA-N 409.464 2.513 0 1 HFAF COc1ccc(C2=NN(C(N)=S)[C@H](c3cc4cc(C)ccc4n4nnnc34)C2)cc1 1857555148 AMCCTUXIWAEZII-IBGZPJMESA-N 417.498 2.989 0 1 HFAF CCCCOCCCNC(=O)C[C@@H]1C[C@]2(C(=O)OCC)CCC3=C2N(CCC3)C1=O 203472434 VASIEVXLXNJPNX-WZONZLPQSA-N 420.550 2.939 0 3 HFAF Cc1c(CC(N)=O)c2cc(OCCCS(=O)(=O)O)ccc2n1Cc1ccccc1 13445995 JBFWUJYGQFOCSQ-UHFFFAOYSA-N 416.499 2.683 0 1 HFAF CC(=O)OCC(=O)n1c2c(c3ccccc31)CCN1C[C@H]3[C@H](C)OC=C2[C@H]3CC1=O 15269099 GKGRAAGFOZVDKO-KKXDTOCCSA-N 408.454 2.625 0 1 HFAF biogenic CN(C)c1nccc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1 26835991 GRDIERHLRNEIEH-UHFFFAOYSA-N 410.497 2.935 0 1 HFAF O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccc(Cl)cc2)o1 35878726 LAZZOIXXILTNMF-UHFFFAOYSA-N 400.826 2.951 0 1 HFAF CCSc1cnc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc1 64559244 ZGAKKVHNIKKUHR-PKOFMYQESA-N 424.950 2.765 0 1 HFAF CS(=O)(=O)N1CCC(C(=O)N[C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72103651 KHFDHNMQJOZVQR-GOSISDBHSA-N 407.923 2.612 0 1 HFAF O=C1CCc2cnccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 84687605 ZXSQHQBOVYMVGJ-UHFFFAOYSA-N 405.502 2.731 0 1 HFAF CCCN(C)C[C@@H]1Oc2ncc(-c3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95711080 BPESNTJMOWBTKP-FVJLSDCUSA-N 412.534 2.706 0 1 HFAF NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc1ccc2c(c1C(=O)O)OCO2 95920904 OWTQVNFBKGWMJL-MSOLQXFVSA-N 410.470 2.610 0 1 HFAF in-vitro Cc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccccc3)C2)nc(C2CC2)c1Cl 96173850 ROYCEFARUPDTED-YCRPNKLZSA-N 410.909 2.644 0 1 HFAF CS(=O)(=O)Oc1ccc(CCCCCC[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1 101226387 BZGGPIUEBLFMLY-UWUNEBHHSA-N 400.493 2.982 0 1 HFAF O=C(c1cccc(S(=O)(=O)Nc2cccc(F)c2F)c1)N1CCN2CCC[C@@H]2C1 113733062 XKTRDYJWOIDEBL-OAHLLOKOSA-N 421.469 2.686 0 1 HFAF CCCc1nc(C)cc(N2C[C@@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1 167073834 SWCKPKKKCDCFBM-QZTJIDSGSA-N 417.517 2.527 0 1 HFAF C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219960486 CQOIGQHIJMHXGX-HMPZBHLVSA-N 404.544 2.986 0 1 HFAF in-vitro CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OC(=S)c1ccccc1 254143448 IKZDKHCUTFBVAG-XVMXLUHGSA-N 402.468 2.594 0 1 HFAF COC(=O)[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)C(F)(F)F 261184473 WYKLHPLHMITGIE-CQSZACIVSA-N 408.340 2.554 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299886559 XJGDDBFRDQCDSW-RZFNWQHOSA-N 421.497 2.914 0 1 HFAF COC(=O)c1ccc(Oc2ccc3nc(CCS(=O)(=O)N(C)C)[nH]c3c2)cc1 586931483 FDSDFUWRAXVTMG-UHFFFAOYSA-N 403.460 2.576 0 1 HFAF O=S(=O)(c1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1)N1CCOCC1 587035453 QJDZAAMYTYKEAG-KRWDZBQOSA-N 419.528 2.502 0 1 HFAF COC(=O)C[C@@]1(C(OC)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351514 UVLRFWUFIQSUFM-WIYYLYMNSA-N 404.390 2.811 0 1 HFAF CCN(C(=O)CN1CCOCC1)c1ccc(OC2CCN(C3CCC3)CC2)cc1 1857542868 JRAULUZYXCYHLC-UHFFFAOYSA-N 401.551 2.767 0 1 HFAF COc1cc2c(cc1OC)[C@H]1C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@@H](C(C)(C)O)O4 14954457 UJRXJHPYROZVGI-SLFFLAALSA-N 412.438 2.898 0 3 HFAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N)c2=O)c1 13553286 AYPFBVKPMHZLON-CYBMUJFWSA-N 415.440 2.668 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1Cc2ccccc2C1 26985676 FICXRFUBZSZAJC-SREUMPOQSA-N 400.515 2.878 0 1 HFAF CCOCCOC(=O)C(=O)Nc1nc(-c2cc(Br)no2)c(CC)s1 27657174 LBIUAUDRELJGQW-UHFFFAOYSA-N 418.269 2.641 0 1 HFAF NS(=O)(=O)OCCCCCCCCCCCCCCCCOS(N)(=O)=O 28359023 HZFWMHWDIQYXCO-UHFFFAOYSA-N 416.606 2.888 0 1 HFAF in-vivo CCc1c(O)ccc2nc3c(c(CC)c12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC 28522615 HRCWOHOYMPXFHQ-DEOSSOPVSA-N 420.465 2.910 0 1 HFAF CCN(CC)c1nc(NCCCN2CCCC2=O)nc(Oc2ccc(OC)cc2)n1 82066952 YNWCMPDEFHDFJZ-UHFFFAOYSA-N 414.510 2.943 0 1 HFAF O=C(NCc1ccco1)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085113 PWAWNSCFNXSWGA-MRXNPFEDSA-N 409.398 2.584 0 1 HFAF O=C(NCC1CCC1)c1nc(OCCO)ccc1NC(=O)c1ccnc2ccccc12 95593889 GYVSQNBUFKWWPG-UHFFFAOYSA-N 420.469 2.783 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)NC[C@@H]1C 95667848 KEOHYABIBOQBRE-QYWGDWMGSA-N 417.550 2.909 0 1 HFAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)c1 95797517 ZYPUCDRWDCVNHM-WMTXJRDZSA-N 420.509 2.660 0 1 HFAF CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)[C@H](C)O4)CC2)c(C)c1 96274111 VSEUBTHLHOCRIW-KRWDZBQOSA-N 422.529 2.705 0 1 HFAF COCCNC(=O)c1c(NC(=O)C23C[C@H]4CC2C[C@@H](C4)C3)sc2c1CCOC2 101500824 YYIXFVUXOLEZEW-AVNUGABDSA-N 404.532 2.962 0 1 HFAF O=C(Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C2(CC2)OC3)cc1)NC1CC1 114972639 OHEACBBCQASIDC-UHFFFAOYSA-N 407.474 2.783 0 1 HFAF O=C(O)c1cc(=O)c2c3c(ccc2[nH]1)S(=O)(=O)c1ccc(Br)cc1-3 169319955 OBMXCLQCQUFDQJ-UHFFFAOYSA-N 406.213 2.802 0 1 HFAF Cc1cc2ccccc2n1CC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)C(C)C)CC1 261155328 PUWCYBNDYFZZAJ-UAPYVXQJSA-N 405.564 2.953 0 1 HFAF CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC1CC1 299836271 NAZUFIZPNVHKBW-UHFFFAOYSA-N 404.536 2.572 0 1 HFAF NS(=O)(=O)c1ccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2c1 586914511 SBLQASXCFMPMBQ-UHFFFAOYSA-N 409.423 2.979 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(-n2cnnn2)cc1 587869108 BLQXHYUVHJWIMT-UHFFFAOYSA-N 415.335 2.637 0 1 HFAF CCc1ccc2c(c1)[C@@]1(NCCc3cc4cccc(OC)c4nc31)C(=O)N2CC(=O)O 963046978 NNQLMDSCGKEGAN-DEOSSOPVSA-N 417.465 2.626 0 1 HFAF Cc1c(-c2cc[nH]n2)sc2c(N3CCOCC3)nc(N3C[C@H](C)O[C@H](C)C3)nc12 1772620720 XDZQUDSFDVBLAQ-BETUJISGSA-N 414.535 2.840 0 1 HFAF O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccncc2)CC1 1857569686 HMICOAPNPVHAAY-UHFFFAOYSA-N 415.515 2.695 0 1 HFAF Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@@H]1CNCC(F)(F)C1 1911571555 UVAXKFSIMJQCBG-VIFPVBQESA-N 415.326 2.784 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2ccc(Cl)cc2)C[C@H]1O 2356397784 IKVZJSNCJSWPBO-FNAHDJPLSA-N 424.932 2.882 0 1 HFAF CC[C@@H](C)NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1 101727387 GQAMUJDYCYMDEK-LLVKDONJSA-N 400.508 2.673 0 3 HFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4154502 PQTSJGQZCHGVPG-CBQOVEMMSA-N 421.497 2.962 0 1 HFAF CN(C)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1ccc2c(c1)OCCCO2 7097061 HXSRQLBKEUMWQV-UHFFFAOYSA-N 400.387 2.862 0 1 HFAF biogenic Cc1c(C(=O)NCCCN2CCOCC2)sc2ncnc(N3CCCC[C@H]3C)c12 20757043 OPFIAGQTFLFJNL-OAHLLOKOSA-N 417.579 2.831 0 1 HFAF Cc1noc2ncnc(N3CCC[C@H](C(=O)N4CCC(N5CCCCC5)CC4)C3)c12 20945292 IXAHYQODNJYNLN-KRWDZBQOSA-N 412.538 2.620 0 1 HFAF CCOC(=O)c1cc(NC(=O)c2ccsc2)ccc1OC[C@@H](O)CNC(C)C 25979965 XSPNZWPWUVILJF-INIZCTEOSA-N 406.504 2.915 0 1 HFAF CCCOc1c[nH]c(CN/C=C2\C(=O)NC(=O)c3ccc(C(C)(C)C)cc32)cc1=O 40917489 CFJGSVKNNIFWEA-PDGQHHTCSA-N 409.486 2.862 0 1 HFAF COC[C@@H](NS(=O)(=O)c1ccc(Br)cc1F)[C@@H](O)c1ccccc1 72137922 TVGHBNBGAAIZPH-ZBFHGGJFSA-N 418.284 2.615 0 1 HFAF CC(C)C(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1 84706954 SUQAFIXJGXICDH-UHFFFAOYSA-N 417.466 2.599 0 1 HFAF Cc1cc(C)c(-c2c(OC(=O)C(C)(C)C)n3n(c2=O)CCS(=O)(=O)CC3)c(C)c1 103276912 ALLBBIALUZNDJO-UHFFFAOYSA-N 420.531 2.622 0 1 HFAF CS(=O)(=O)c1cccc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)c1 114105637 NOCJOZDXNWGPTN-UHFFFAOYSA-N 424.457 2.893 0 1 HFAF Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(F)c(F)c(F)c2F)[C@H]3C)n1 218913971 OWGILKMONFDDTK-LURJTMIESA-N 412.372 2.878 0 1 HFAF COc1ccncc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220229427 IJASFADUIAWVTI-UHFFFAOYSA-N 404.473 2.878 0 1 HFAF COC(=O)CC[C@@H]1C(=O)CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)N[C@@H](C)C(=O)O 238730841 JEZJXAGKBYFVTH-HIQOFOAQSA-N 409.523 2.957 0 1 HFAF CN1CCN(c2nc3ccsc3c(=NC3CCN(Cc4ccccc4)CC3)[nH]2)CC1 473128407 ZLEZOOLRTPYRMT-UHFFFAOYSA-N 422.602 2.942 0 1 HFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(F)cc3[nH]2)cc1 586940407 PJTYVWWIXLEIRX-SFHVURJKSA-N 416.478 2.652 0 1 HFAF CCOC(=O)C1=C[C@H]([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)N(C)C1=N 587516856 FOEMIVBXZVLJGM-SBUREZEXSA-N 410.470 2.844 0 1 HFAF CC(C)c1nn(C)c2c1[C@@]1(CC(=O)Oc3c1c(=O)n1c4c(cccc34)CCC1)NCC2 962921645 PFGXKLRNOOLXEG-XMMPIXPASA-N 418.497 2.503 0 1 HFAF COc1ccc2c(c1OC)[C@](C)(c1nccn1C)N(C(=O)c1ccccc1N)CC2 963141121 JRRBFYUCJTUVMB-HSZRJFAPSA-N 406.486 2.982 0 1 HFAF COc1ccc(-c2c(C)nc3c(N4CC[C@H](NC(C)=O)C4)cc(C)nn23)cc1OC 1911584053 FLIMRTXUPYBMEM-KRWDZBQOSA-N 409.490 2.745 0 1 HFAF CC(=O)O[C@@H]1C[C@H](C[C@@H]2CC=CC(=O)O2)O[C@H](C=Cc2ccccc2)[C@@H]1OC(C)=O 2356337824 DNLFPYLWKUTPFH-YDLBFBONSA-N 414.454 2.983 0 1 HFAF COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@]3(OC)c2cc(OC)c(O)c(OC)c2)ccc1O 2356396822 WZWOURQOSSCHSL-SDVFQCAASA-N 418.442 2.957 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 13808731 SRAUODURYYKAAX-CYBMUJFWSA-N 402.822 2.622 0 1 HFAF O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCN3CCNCC3)cc(O)c12 40380726 GZTAZHKDXNQNKY-UHFFFAOYSA-N 410.470 2.935 0 1 HFAF COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1C 40762552 LIUNJVOSPPFGRN-UHFFFAOYSA-N 423.441 2.934 0 1 HFAF Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(C(F)(F)F)c2)c1 40919161 GBPMVSCCYQKGHL-QFBILLFUSA-N 407.484 2.501 0 1 HFAF CN(C[C@@H]1C[C@@H](F)CN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1 66098502 QBQKDVXZHPPBDJ-MOPGFXCFSA-N 422.508 2.990 0 1 HFAF COC(=O)CCCC(=O)O[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)/C=C/[C@@H](O)[C@@H]2C1 101048625 DQTOEHRRZHWKST-PRZXDKJUSA-N 408.491 2.857 0 1 HFAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@@H]2c2cccnc2)c1 103191272 NDBDUPYLUQKERC-MRXNPFEDSA-N 408.277 2.772 0 1 HFAF CN(C)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 113079614 JCEWJUMZDNLSMP-HXUWFJFHSA-N 409.465 2.625 0 1 HFAF COc1cc2c(cc1CO)nc(-c1nccs1)n2-c1ccc2c(N)nc(N)nc2c1 169706541 AKOLUXJGSSGNIO-UHFFFAOYSA-N 419.470 2.758 0 1 HFAF CCOC(=O)C1=C(COC)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc(-n2ccnc2)c1 169714475 LZJQGHANHHDMBC-MOPGFXCFSA-N 411.458 2.683 0 1 HFAF Cn1cnc2ccc(-c3nccc(NC[C@@H](O)CN4CCc5ccccc5C4)n3)cc21 220111157 KAKNPSALNJUISF-HXUWFJFHSA-N 414.513 2.861 0 1 HFAF CN(C)CCOc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCC=CCO2 253680404 ZIALIEWJOUMCJI-UHFFFAOYSA-N 424.461 2.650 0 1 HFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(C)=O)CC(C)(C)O2 299878500 JEPIPIUNLLHRON-NLWGTHIKSA-N 418.534 2.817 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCC(=O)NC[C@@H]3CCCO3)cc1)O2 587385368 CHXNSQZBSQWMNP-LAUBAEHRSA-N 410.470 2.958 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@]14CCNC4)[C@@H](C2)C3=O 587440472 ABHRQHILPGIHNK-FNVCAUGXSA-N 414.502 2.802 0 1 HFAF CCOC(=O)C1=C[C@H]([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)N(C)C1=N 587516854 FOEMIVBXZVLJGM-GAJHUEQPSA-N 410.470 2.844 0 1 HFAF CC(=O)Nc1ccc([C@]2(C(O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575148 BIEIIJMPQMVZQG-CVDCTZTESA-N 421.405 2.518 0 1 HFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N[C@H]1CCS(=O)(=O)C1 587867456 ZTZUHLRLCSHXTO-ZDUSSCGKSA-N 417.409 2.712 0 1 HFAF COCC(=O)N1CCCCCCCCN(C(=O)Cn2cncn2)Cc2ccccc21 618018362 ZMQUWEDTGAKLNA-UHFFFAOYSA-N 413.522 2.641 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4c(F)cccc4F)C3)n2)c1 1772576459 YMSUUFPKSFHWOA-UHFFFAOYSA-N 412.400 2.521 0 1 HFAF OC[C@H]1CCc2c(sc3nc(-c4ccc(CN5CCOCC5)cc4)nc(O)c23)C1 1772579314 LVJAJQGONTZSAZ-HNNXBMFYSA-N 411.527 2.993 0 1 HFAF NS(=O)(=O)NCCC1CCN(c2cc(-c3cccc4ccccc34)ncn2)CC1 1772638873 CGLORUDKMAWBIB-UHFFFAOYSA-N 411.531 2.696 0 1 HFAF O=C(NCc1ccc(S(=O)(=O)c2cccc(F)c2)cn1)N1Cc2ccncc2C1 1772640115 VQUDBVVVCVYOIW-UHFFFAOYSA-N 412.446 2.674 0 1 HFAF Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(F)c(S(N)(=O)=O)cc21 1857617097 ZINMJQDHWFIZDR-UHFFFAOYSA-N 411.458 2.644 0 1 HFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@@H](CO)[C@@H]2Cc2ccnc(-c3ccccc3)n2)cc1 2356288969 NKXDZKQXSLQPAD-XQUALCHDSA-N 419.525 2.842 0 1 HFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCC3)[C@H](O)[C@H]2[C@H]1C 2356321985 LJXAILDTKAXIEE-XWBDIEDOSA-N 408.583 2.590 0 1 HFAF Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c2c1C[C@@H](C(C)(C)O)O2 2356519293 VOISZAZWZMMJKL-HNNXBMFYSA-N 402.399 2.706 0 1 HFAF O=C1NCCCN(C(=O)C=Cc2ccccc2)CCCCN[C@H](c2ccccc2)[C@@H]1O 2356689310 FEFXJQOBIJQEHW-RPWUZVMVSA-N 421.541 2.520 0 1 HFAF COc1cc(C[C@]2(Cc3ccc4c(c3)OCO4)CO[C@H](O)C2)cc(OC)c1OC 2356786943 TVGVNHRRRDJIGA-UNMCSNQZSA-N 402.443 2.951 0 1 HFAF CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C=CN=C3C2)c1 2356823139 GJHDTWXEQZECTL-AZUAARDMSA-N 414.502 2.700 0 1 HFAF COc1ccc(CNC(=O)c2cn(Cc3ccc(OC(C)=O)cc3)c(=O)s2)cc1 61926315 FWGCBWYIRKXELR-UHFFFAOYSA-N 412.467 2.822 0 3 HFAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCOCCO 4310634 DMKWVKHOVUCENY-NHCUHLMSSA-N 422.522 2.843 0 1 HFAF COc1cc(OC)c2c(c1)C(=O)c1cc(C)cc3c1c-2nn3CCN1CCN(C)CC1 28712753 WYBZOSRNMTUZRI-UHFFFAOYSA-N 420.513 2.821 0 1 HFAF O=C(NC[C@H]1NCC[C@@H]1F)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1 66098494 JBWQSZRIVRLVMJ-ZWKOTPCHSA-N 408.481 2.648 0 1 HFAF O=C(Nc1cnn(Cc2ccncc2)c1)c1ccc2cc3n(c2c1)CCCNC3=O 73224364 WKUUMSASAHOWGZ-UHFFFAOYSA-N 400.442 2.667 0 1 HFAF CN1CC[C@](Cc2ccccc2)(c2cccc(CNS(=O)(=O)c3cnn(C)c3)c2)C1 114245933 MXWWAZZLJCLTPJ-HSZRJFAPSA-N 424.570 2.715 0 1 HFAF COC[C@@H](NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1 143573298 TYKVIJVZIDLTAG-CQSZACIVSA-N 410.352 2.836 0 1 HFAF C[C@H](NC(=O)CO)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709627 PHKZILNACYHFNG-KSSFIOAISA-N 421.444 2.553 0 1 HFAF NS(=O)(=O)c1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1 586998244 HVGBRPKAXLRLCZ-DAFODLJHSA-N 422.260 2.872 0 1 HFAF C[C@@]1(Cc2ncccc2C(=O)O)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699273 IHIOZEMBDUSSHG-KSSFIOAISA-N 412.339 2.995 0 1 HFAF CN1C(=O)C[C@@H]2CN[C@](C(=O)O)(c3ccc(Br)s3)c3cccc1c32 963027514 OJFZRETVBSRPSQ-XLFHBGCDSA-N 407.289 2.892 0 1 HFAF CCOC(=O)C[C@@]1(c2ccc(OCC)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963492390 QMSKHTBFBUIPDN-CVDCTZTESA-N 413.470 2.895 0 1 HFAF COC(=O)c1c(Cc2ccccc2)nc(-c2ccccn2)nc1CN1CCN(C)CC1 1772627650 DQWKUSRHLNFEKU-UHFFFAOYSA-N 417.513 2.663 0 1 HFAF COc1ncc(-c2cc3c(c(-c4nnc(C)o4)c2)COC3)cc1NS(C)(=O)=O 1857620523 ILVGVDFTLIQTIE-UHFFFAOYSA-N 402.432 2.517 0 1 HFAF C[C@H](CC(=O)N1CCC(O)([C@@H](C)n2cnc3cc[nH]c3c2=O)CC1)c1ccccc1 1857751431 FGARYGIHRMNYCL-IAGOWNOFSA-N 408.502 2.833 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@H](OC=O)C[C@@]12O 2356626399 WPPUBSWJDJKYDK-QXQROAJQSA-N 418.530 2.756 0 1 HFAF COc1ccccc1N1CCN(CCc2ccc(CN3CCCCC3=O)n2C)CC1 12356362 GWLNFZHDKJSSLQ-UHFFFAOYSA-N 410.562 2.911 0 1 HFAF O=C(O)CCNC(=O)[C@H](Cc1ccccc1)C[P@](=O)(O)OCCc1ccccc1 13734463 LTGXFYBDMIBQLQ-LJQANCHMSA-N 419.414 2.881 0 1 HFAF Cc1ccc2c(c1)SCC(=O)N2C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 45348687 MFRZTTZTCXWEOK-FQEVSTJZSA-N 416.453 2.891 0 1 HFAF CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4C)n3)cc2)CC1 49037499 ZBYYPNTVDDUJTC-UHFFFAOYSA-N 409.519 2.903 0 1 HFAF O=C1CC(=O)[C@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1 72118354 HOVQMBSPXMVMFY-MRXNPFEDSA-N 405.903 2.952 0 1 HFAF CCOc1cc(CCNc2nc(N3CCC[C@H](C(N)=O)C3)ncc2C)ccc1OC 82204341 YOPJWOCGUMQWNT-KRWDZBQOSA-N 413.522 2.549 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CC2)[C@@H](C(=O)Nc2ccccc2)[C@@H]1CO 95879028 JUVJMHOQFOBGGL-QVNVUMTNSA-N 419.525 2.894 0 1 HFAF COc1cc(C(=O)O[C@@H]2CC(C)=C[C@@H](O)[C@@]3(C)C(=O)C[C@](O)(C(C)C)[C@H]23)ccc1O 95912665 OBKNOQAROVHENZ-DCPIRQFCSA-N 418.486 2.620 0 1 HFAF biogenic,in-vitro CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O 96170056 OWSWQJZAAMXRDV-MRXNPFEDSA-N 420.469 2.832 0 1 HFAF COc1ccc(Cn2cc(C(=O)N3CCOCC3)c(=O)c3c(F)ccc(F)c32)cc1 96906817 KQYCCQMKUGSDLE-UHFFFAOYSA-N 414.408 2.809 0 1 HFAF NC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21 103242162 VETWTFKXJFDZKC-YADHBBJMSA-N 407.562 2.924 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4nc(C)no4)C[C@@H]3C2)n1 116824776 WGQYHISUHMQGGA-IAGOWNOFSA-N 404.474 2.660 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]2C1 116828492 JKNAOJPRRVFIDN-IYBDPMFKSA-N 400.442 2.617 0 1 HFAF O=C(Nc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1)c1cccnn1 219738199 LUWACMKNDCXSOW-HXUWFJFHSA-N 404.470 2.527 0 1 HFAF Cn1ccc2c(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)ccnc21 221448486 UEZNKBMUHAOFPO-UHFFFAOYSA-N 407.518 2.764 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCSCC3)nc3ccccn3c1=O)O2 587415315 QZSQMNJBSGOFBM-QGZVFWFLSA-N 422.510 2.845 0 1 HFAF CCOC(=O)[C@]1(c2cnc(OC)nc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588231 PXNUCFFQHJZVMJ-HTAPYJJXSA-N 422.393 2.611 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2ccncc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587778424 NBPPKJLPNQFJMQ-WYRIXSBYSA-N 421.266 2.893 0 1 HFAF CN1CCN(c2ccc3nc(-c4ccc5c(c4)OCO5)c(-c4ccncc4)n3n2)CC1 653751782 YIIPWHGYGYYCFZ-UHFFFAOYSA-N 414.469 2.939 0 1 HFAF CCOc1ccc([C@@]2(CN)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962677222 ZMLRFLFWVICSNF-ZEQRLZLVSA-N 405.498 2.934 0 1 HFAF CC1(C)C=C[C@]2(C1)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963688838 WUJVDUOASCDCKW-WATLYSKOSA-N 420.509 2.982 0 1 HFAF CC=CC=CC(=O)O[C@@H]1CCC=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CCC)OC1=O 2356723097 YIEDBQBSGKLDQQ-RCLSDMTESA-N 422.474 2.956 0 1 HFAF CC(=O)NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1 13470493 HSTYENZAXRTDNP-JYRVWZFOSA-N 414.468 2.526 0 1 HFAF in-vitro NC(=O)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1 13582445 TYPRYKUBSLGLEL-UHFFFAOYSA-N 419.529 2.511 0 1 HFAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1scnc1C)CC2 28011742 DSVXRVCIFCSOJG-UHFFFAOYSA-N 417.575 2.961 0 1 HFAF CCN1C[C@H](C)n2c(c(O)c3c(=O)n(Cc4ccc(F)c(Cl)c4)ncc32)C1=O 34641878 ZKBHYAVUEJLUAR-JTQLQIEISA-N 404.829 2.781 0 1 HFAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NCC(C)C)c2cc1OC 82127390 VAZOBNYSKZXLSG-UHFFFAOYSA-N 423.521 2.832 0 1 HFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ncc(-c3ccccc3F)cc2C1=O 95716859 BAHHXHYBMMJGFL-SIFCLUCFSA-N 401.482 2.669 0 1 HFAF CCCCNC(=O)c1onc(CS(=O)(=O)c2ccccc2)c1C(=O)NCCCC 103211242 ZLICSFFRJAWZJV-UHFFFAOYSA-N 421.519 2.708 0 1 HFAF O=C(c1ccc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc1)N1CCOCC1 114772190 JAHBIRWMGWGVNL-UHFFFAOYSA-N 408.458 2.655 0 1 HFAF C[C@@H]1CN(Cc2c[nH]nc2C2=CCNCC2)CCN1c1ccc(C(F)(F)F)cn1 115171400 FPNPJJLRTVLQQY-CQSZACIVSA-N 406.456 2.911 0 1 HFAF CS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F 146293527 WCNKFDYACPTVPO-UHFFFAOYSA-N 417.401 2.808 0 1 HFAF Cc1nc([C@@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5F)c34)CCO2)no1 224895189 TYXCXAZJXKGUQS-HNNXBMFYSA-N 405.393 2.905 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299886920 YANMBDZEPNMJMS-DSKINZAPSA-N 407.470 2.572 0 1 HFAF O=S(=O)(NCCc1nc2cnc(Cl)[nH]c-2n1)c1c(Cl)cccc1Cl 586942743 HTLJQRCRTMNIHM-UHFFFAOYSA-N 406.682 2.786 0 1 HFAF CC(=O)Nc1ccc([C@@H]2Nc3cc(F)cc4c(O)nnc(c34)[C@H]2c2ncnn2C)cc1 653798079 LDOZYNZAILTQCF-ROUUACIJSA-N 419.420 2.860 0 1 HFAF Cc1cc2c(cc1O)[C@H](c1c[nH]nc1-c1ccc3c(c1)OCCCO3)N[C@H](C(=O)O)C2 963512511 WZOMPORSNMUYMS-HTAPYJJXSA-N 421.453 2.940 0 1 HFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cnn(C4CC4)c3)cs2)CO1 1772604514 WXZKFRXDHNGWPE-RSNWOKGLSA-N 418.548 2.818 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C)c(C)c4)CC3)n2)c1 1772612637 LGAYURMSDWAZEW-UHFFFAOYSA-N 417.517 2.918 0 1 HFAF CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C(N)=O)cs4)[nH]n3)cc2)CC1 1857579662 HLXHCCWHWXALFP-UHFFFAOYSA-N 424.530 2.996 0 1 HFAF COc1ccc(C(=O)Nc2cc(Br)ccc2-c2nn[nH]n2)cc1OC 1857631744 QTUJYPVWVKRRMB-UHFFFAOYSA-N 404.224 2.899 0 1 HFAF COC1=C(C)C(=O)OC1=C1O[C@@H]2CCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@H]3[C@@H]2[C@H]1C 2356390716 JDGNFRYDHRYXNL-RQNKTFBLSA-N 417.502 2.905 0 1 HFAF CC(=O)O[C@]12CC[C@](C)(O)C=C[C@@]13CC[C@H]2[C@](C)(C=CC=C(C)C(=O)O)OC3=O 2356650328 AROWACRIPDBCHW-QTQOVQFESA-N 404.459 2.688 0 1 HFAF CN1Cc2nnn(Cc3ccccc3)c2-c2cc(N3CCCC3)ccc2S1(=O)=O 96019364 FUJOFGGLFBBIQD-UHFFFAOYSA-N 409.515 2.728 0 3 HFAF CCOC(=O)[C@@]12CCC3=C1N(CCC3)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2 203472427 XGLZNTZDADXHNX-OPAMFIHVSA-N 400.475 2.834 0 3 HFAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCOCCO 4055190 KQHDBEFJTFHJDX-UYAOXDASSA-N 418.877 2.566 0 1 HFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 4545974 YBKFQMSWLKTWKU-KRQVXIAISA-N 414.502 2.918 0 1 HFAF C[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)C1 11841273 WSXFRKLYUNYXGG-CLOONOSVSA-N 419.525 2.970 0 1 HFAF COC(=O)c1c(OC)cc([C@@H]2OC(c3ccc(N)c(C)c3)=NN2C(C)=O)cc1OC 27519036 YOKIUZDMJBZYTO-FQEVSTJZSA-N 413.430 2.620 0 1 HFAF COc1cc(C(=O)O[C@@H]2CC(C)=C[C@@H](O)[C@@]3(C)C(=O)C[C@@](O)(C(C)C)[C@H]23)ccc1O 32296223 OBKNOQAROVHENZ-YPBQMLHOSA-N 418.486 2.620 0 1 HFAF CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC[C@@H]2O)C(=O)Nc2cnccn2)cc1Cl 38730895 LAJNDONYHWQOLP-FMKPAKJESA-N 423.922 2.807 0 1 HFAF CN(C)Cc1cc(S(N)(=O)=O)ccc1[S@](=O)c1ccc(C(F)(F)F)cc1 40935893 BPTUECTWLFZRON-VWLOTQADSA-N 406.451 2.581 0 1 HFAF CCCCOCCOC(=O)CNC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82089341 JCFIDEGQECFJAF-UHFFFAOYSA-N 422.503 2.917 0 1 HFAF O=C1CCc2ccncc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 84687606 ZPKJXRKLWNWXHG-UHFFFAOYSA-N 405.502 2.731 0 1 HFAF COc1ccccc1CN1[C@H](CO)[C@H]2c3ccccc3N(C(=O)C3CCOCC3)C[C@H]21 95893792 QDCNMSDOXYJOGJ-AKFKNWHVSA-N 422.525 2.797 0 1 HFAF O=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CCCc2ccccc2)[C@@H]1O5 224035258 MVYRSLWRYWSTAP-KTJVCJKDSA-N 405.494 2.748 0 1 HFAF CO[C@@]12CC[C@@]3(CO1)[C@@H](CC[C@@H]1[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]13O)C2 255211938 GFPPTQYNSHRMQH-IMVRBGBTSA-N 418.530 2.567 0 1 HFAF COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@H](C)NC(=O)CCC(=O)O)[C@@H](C2)C3=O 587429162 OBKYLVVMKQLLAX-SJZFEPBNSA-N 409.438 2.708 0 1 HFAF CCOC(=O)CNc1ncc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587754491 JTJYIZFOCBNMBC-QGHHPUGFSA-N 423.286 2.977 0 1 HFAF Cc1sc2ncnc(SCC(=O)N3CC(=O)N(CC(F)(F)F)C3)c2c1Cl 1911576733 GZEFMCFOTZOIMD-UHFFFAOYSA-N 424.857 2.936 0 1 HFAF CC[C@@H]1CN2CC[C@]3(O)C(=Nc4cccc(OC)c43)[C@H]2C[C@H]1C(=COC)C(=O)OC 2356416394 RYENLSMHLCNXJT-GYUQRCGZSA-N 414.502 2.793 0 1 HFAF CCOC(=O)C1=C(C)c2ccccc2N(S(=O)(=O)C(F)(F)F)[C@@H]1C(=O)OCC 13814043 QRWJXHRRQAKUBT-AWEZNQCLSA-N 421.393 2.625 0 3 HFAF O=C(N[C@@H]1CCc2ccccc21)C1=COC2=NC(=O)N(Cc3ccccc3)CCN12 205224897 ISHYXDMWSSUIHW-LJQANCHMSA-N 402.454 2.956 0 3 HFAF C[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 3815610 NKLLJHHXLIXFBM-CYBMUJFWSA-N 416.865 2.852 0 1 HFAF CCN1C(C)=C(C(=O)NC(C)C)[C@H](c2ccccc2Cl)C(C(=O)O)=C1C(=O)O 13553488 OAVAPCQUXMEVTP-HNNXBMFYSA-N 406.866 2.981 0 1 HFAF C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28967362 OEMLVLZERHBEJW-WCBMZHEXSA-N 421.345 2.578 0 1 HFAF Nc1ccc(Cl)cc1C(=O)NCC(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1 29125898 ZUYRKOKWJXYTBM-MRXNPFEDSA-N 421.328 2.696 0 1 HFAF C[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccc(F)cc1 40430238 COTDGHSAHNTADR-INIZCTEOSA-N 412.465 2.593 0 1 HFAF CCNC(=O)Nc1cn2c(-c3nccc(C(=O)OC)n3)cc(-c3cccnc3)cc2n1 45321362 LPYHBQXASYFYSZ-UHFFFAOYSA-N 417.429 2.781 0 1 HFAF Cc1cc(O)c(C(=O)CCCCC(=O)Nc2c3sscc-3[nH]c2=O)c(=O)o1 95581867 SLFBKPAZDBVBFE-UHFFFAOYSA-N 408.457 2.952 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95679867 MGHCISXFIZHWHF-WCJKSRRJSA-N 417.550 2.861 0 1 HFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95866128 JYVWDYFMTQIIBZ-AKFKNWHVSA-N 413.477 2.560 0 1 HFAF CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5cc(OC)c(OC)cc5c4CCN([C@H]2O)[C@@H]13 101703216 XGCPCTTUHAFXHF-OTBVKMOJSA-N 414.502 2.591 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C#N)nc1 146122434 NRDWSCBIOFXMCA-HNAYVOBHSA-N 421.501 2.791 0 1 HFAF COc1c(F)cc(OC2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1F 207239441 IOZNLIPWTQWGLJ-UHFFFAOYSA-N 415.462 2.556 0 1 HFAF Nc1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c2ccccc2c1 587251330 CTGLCKXGHGPGDR-UHFFFAOYSA-N 415.497 2.715 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(CN3CCCC3)OCC2=O)N1 587769941 ZRYWCTMHDRLNJV-HXPMCKFVSA-N 409.299 2.897 0 1 HFAF CCOC(=O)c1[nH]cnc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925976 KUDYSYKAQLQWRS-ROUUACIJSA-N 423.425 2.773 0 1 HFAF CCOC(=O)C1=C[C@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc2O1 963229753 PYJZTOYRRRYDHX-DVECYGJZSA-N 416.433 2.917 0 1 HFAF Cn1ncc(CO)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1 1857556773 VOSLWRJFABCTGN-DLBZAZTESA-N 414.506 2.656 0 1 HFAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(O)C(C)(C)CC[C@H](O)[C@@]21C 2356754724 UQNOSWRXLARWGA-VYCPBLOBSA-N 420.502 2.578 0 1 HFAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356803172 WUKQFRXLEVCBFW-BKJKAFPFSA-N 422.562 2.977 0 1 HFAF CCOc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 3591433 UVQHGZDUSVOXFT-UHFFFAOYSA-N 405.454 2.734 0 1 HFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4(C)CC4)c3c2F)C1 5843389 IPQMSQPETCRJAK-LBPRGKRZSA-N 405.445 2.923 0 1 HFAF O=C(CNC(=O)c1coc(-c2ccc3ccccc3c2)n1)NCCCN1CCCC1 82084905 NNLRPHKLODDVCG-UHFFFAOYSA-N 406.486 2.827 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(F)cc1 82141637 JURYFECSMGSYHE-UHFFFAOYSA-N 407.449 2.761 0 1 HFAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1)NCC1CCCCC1 95677804 PGYGWAGYUXBZHY-AABGKKOBSA-N 419.497 2.718 0 1 HFAF O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3cccc(C(F)(F)F)c3)cc12 114873524 WTTRLRBNAWJQPR-UHFFFAOYSA-N 407.300 2.999 0 1 HFAF CCNc1nc(C)c2cc(CCC(=O)Nc3ncc[nH]3)c(=O)n(C3CCCC3)c2n1 117700437 XKEYMNYWZFGZDQ-UHFFFAOYSA-N 409.494 2.941 0 1 HFAF Cc1cc(C(=O)N2CCC3(CC2)Cc2cnn(C(C)(C)C)c2C(=O)N3)cc2cn[nH]c12 167262287 CPYQAPRHOQDIPQ-UHFFFAOYSA-N 420.517 2.784 0 1 HFAF C[C@@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F)C1CC1 205799533 OXVITYRHECHDDO-APBUJDDRSA-N 404.873 2.992 0 1 HFAF COC/C=C1\CN2[C@@H]3C[C@]45C(=Nc6c(OC)cc(OC)c(OC)c64)OC[C@@H]3[C@@H]1C[C@@H]25 238762746 RIMDDIPKIZTBHU-NJLAXGDNSA-N 412.486 2.689 0 1 HFAF CC(C)NC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)C1 299810113 HZMTWDKYVOPDON-OLZOCXBDSA-N 403.454 2.617 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C)nc1CN1C(=O)c3ccccc3C1=O)O2 587392008 QCEWIECLEOOILP-HXUWFJFHSA-N 416.437 2.813 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)O2 587395211 LTIOBINNLMCYSO-RDTXWAMCSA-N 417.506 2.674 0 1 HFAF Cc1ccc([C@]2(CC(=O)C(=O)O)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962966331 LWKWZUVCCUIOTD-XOBRGWDASA-N 423.799 2.813 0 1 HFAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cccc(-c4ccsc4)c3)N2C(=O)[C@@H]2CCCN12 963220054 KZGMYIRKPLAVRC-BJLQDIEVSA-N 404.495 2.986 0 1 HFAF O=c1cc(-n2cc(Cn3cnc4c(Cl)nc(Cl)nc43)nn2)c2ccccc2o1 1857575324 HOCQXHRVVWEATN-UHFFFAOYSA-N 414.212 2.869 0 1 HFAF CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1 8479548 OZBIOVFZYZEZFZ-NQIIRXRSSA-N 407.514 2.816 0 3 HFAF COC(=O)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1 7096832 VSXFIZWUMUXFJN-UHFFFAOYSA-N 420.487 2.520 0 1 HFAF biogenic C[C@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)C(=O)NC3 13367926 NAYYHXFGJRKHMB-SHUQBGPJSA-N 401.503 2.513 0 1 HFAF COc1cc(O)c(/C=C/C(=O)NC2CCCCC2)c(OC)c1C[C@H](O)C(C)(C)O 14767827 LPYWPLVBVKPZIA-VYENPZKTSA-N 407.507 2.546 0 1 HFAF C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)c2cccc(N)c2)CC(=O)O1 27308823 SNQFDHZTBOVQLH-NQCYIFMGSA-N 421.559 2.555 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 32017120 LSXMZVQPXHYPJJ-LEHFNCSKSA-N 416.330 2.616 0 1 HFAF CNc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cs1 49067235 GQMWHWAKKXESKL-IBGZPJMESA-N 411.531 2.627 0 1 HFAF CC[C@@H](C)Nc1ncc(C(=O)NCCOC)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144906 CYKULRFNXOJDQJ-CYBMUJFWSA-N 418.494 2.756 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95795417 SWSDLRUKDZMMNR-RZUBCFFCSA-N 411.477 2.583 0 1 HFAF COc1ccccc1N1C[C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)C[C@H]2C1 114416913 UOKVKWPGQXGMKN-IYBDPMFKSA-N 421.476 2.563 0 1 HFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N(C)CCO)cn3)nc2n1C1CCCC1 117721868 HMSQFXRNYXMJHY-UHFFFAOYSA-N 423.521 2.815 0 1 HFAF COc1c(N2CCC(=C(F)CN)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 136182203 RWUSHHPVVCXZCU-UHFFFAOYSA-N 419.428 2.965 0 1 HFAF CN(C)c1cc(C(=O)O)nc2c(-c3cccc4[nH]ccc34)nc(N3CCOCC3)nc12 143030702 KAKAGRFPASRODL-UHFFFAOYSA-N 418.457 2.774 0 1 HFAF Cn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(N)c2ccccc21 169312692 OGWLQWKNOZWLAF-UHFFFAOYSA-N 404.514 2.763 0 1 HFAF O=C(c1ccc(-c2ccc(Cl)cc2F)cc1)N1CCN(C(=O)C2(O)CC2)CC1 218578074 NBLJFIOBIPULHX-UHFFFAOYSA-N 402.853 2.955 0 1 HFAF C/C=C(/C)C(=O)OC[C@](O)(COC(C)=O)c1ccc(COC(=O)[C@H](C)CC)cc1O 238770359 ZTELBTFOOYVYJN-FSNFPOGJSA-N 422.474 2.742 0 1 HFAF C[C@@H](CCCC(O)O)[C@H]1CC[C@@H]2[C@H]1[C@@H](O)C[C@@H]1[C@H]2[C@H](O)C[C@H]2C[C@H](O)CC[C@@]21C 255272067 USCOGWNSMMJTRS-UWXRACSGSA-N 410.595 2.675 0 1 HFAF CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 299866426 OYLFTUYKYJJIPG-SFTDATJTSA-N 410.514 2.962 0 1 HFAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(Br)c(O)c2[nH]1 586953414 NTDYILSREXUWNL-UHFFFAOYSA-N 403.283 2.834 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430036 FNYWFZLMFBMVFS-VOIUYBSRSA-N 419.433 2.962 0 1 HFAF Cc1[nH]c2ccc(F)c(Cl)c2c1CCCN1C(=O)[C@H]2[C@@H](N=CN2C)N(C)C1=O 587632130 POLVWDDBNYMGGJ-SJORKVTESA-N 405.861 2.764 0 1 HFAF CCN(CC)c1ccc(-c2nn(C(=O)CCC(N)=O)c(=O)c3ccccc23)c(O)c1 587666216 BPGCOAMXYWWHBH-UHFFFAOYSA-N 408.458 2.521 0 1 HFAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)COC3=C(F)F)c2)cn1 1857747445 UQVVDBVREMLAII-GOSISDBHSA-N 407.352 2.797 0 1 HFAF Cn1ccnc1CN1CC[C@](C)(O)[C@@H](NC(=O)C2CCCC2)[C@@H]1c1cccs1 2356288344 BBDMFPBISXYYCL-ZJOUEHCJSA-N 402.564 2.855 0 1 HFAF CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4[C@@]5(C(=O)OC)CCC[C@]43[C@@H](O)OC5)[C@H](C)C1=CC(=O)O2 2356334077 YYHHIADJWFSLJF-GGDKYERLSA-N 420.502 2.563 0 1 HFAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@]12Cc1c(O)cc(C=O)c(C(=O)O)c1O2 2356803598 XGUFMAUYGBDFJS-SVMYHMPZSA-N 418.486 2.781 0 1 HFAF Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)c3c4ccccc4n(C)c3c2=O)cc1 58042688 BNUOWZBUWGKAOS-UHFFFAOYSA-N 415.497 2.573 0 3 HFAF O=C(NCCCn1ccnc1)C1=CNN2C1=N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 104013315 FXBSDPWBHZJIOR-SJORKVTESA-N 418.423 2.568 0 3 HFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2ccccc2OC)C(=O)[C@@]31C 2091108 LCVHUDRPZRSJNX-XMMPIXPASA-N 419.481 2.827 0 1 HFAF biogenic CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153979 YKWCPCFHHDCLNI-NBHGPNQESA-N 411.458 2.507 0 1 HFAF COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ocnc1C)CCO2 11788290 MBFWUIGPFVRQEI-SFHVURJKSA-N 413.474 2.545 0 1 HFAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1 13671671 ZWMSFNHMNBRVKZ-NFQUHZNNSA-N 415.921 2.591 0 1 HFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4cccc5ccccc54)cc3)C[C@H]12 26282959 BPMXTRAKDFBNOK-UJUVCNOISA-O 415.469 2.583 0 1 HFAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2S[C@H](C)C4)C1 27101691 TWZCLORSRXCLRX-VXGBXAGGSA-N 405.495 2.769 0 1 HFAF Cc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(N)=O)CC[C@@H]12 28711096 NZIQBXDCBXMMDX-AJMRNRSSSA-N 408.520 2.897 0 1 HFAF O=C1OC2(CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)CN1c1ccccc1 28763397 DTZCSVVAHAJVCF-RXVVDRJESA-N 410.470 2.679 0 1 HFAF Cn1c(C(F)(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NCCO)cc21 34804716 VNEPKNYRKAZFEP-UHFFFAOYSA-N 421.354 2.590 0 1 HFAF COC1=CC(=O)O[C@@H](/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)[C@H]1C 40874079 UOKHPGKOHRBIRQ-LMJSDXAWSA-N 404.503 2.982 0 1 HFAF CC(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(O)cc3)[C@@H]2O)c1 71296985 YJFRNEHCLIEELY-HJNYFJLDSA-N 403.544 2.622 0 1 HFAF CCc1nc(C(=O)N[C@@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)cs1 82070688 VEOCJRVPFGVCTE-HNNXBMFYSA-N 400.548 2.605 0 1 HFAF O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccccc2Cl)o1 84709896 SDCLISMNZTVBNB-UHFFFAOYSA-N 400.826 2.951 0 1 HFAF CSc1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1 95574395 YCFSCWCCZHATDT-MRXNPFEDSA-N 410.536 2.979 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCCC1)CC31CN(C(C)=O)C1 95666642 QEBOZBSAUNFTMS-NRFANRHFSA-N 411.546 2.826 0 1 HFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C 95732968 VRPITXDQEALDAT-FIKGOQFSSA-N 418.559 2.684 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(Cc3cncnc3)C23CN(C(=O)CC2CC2)C3)cc1 95796471 CEWJYQYGXCECNS-FRKXHHAISA-N 418.541 2.851 0 1 HFAF Cc1cccc(-c2oc(C)nc2C(=O)Nc2cnn(Cc3nc(C4(O)CC4)co3)n2)c1 200768423 WGENOZQJJCPCMR-UHFFFAOYSA-N 420.429 2.820 0 1 HFAF CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1F 253634284 QDUKTTRIWBBFKU-SANHOHIDSA-N 420.481 2.543 0 1 HFAF O=S(=O)(c1ccc2nc(CNc3ccccc3Cl)[nH]c2c1)N1CCOCC1 587062509 UKWCNOQSYMZDHY-UHFFFAOYSA-N 406.895 2.849 0 1 HFAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@]1(CF)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421710 ABSXBIOCRJAHSD-VWVPQACVSA-N 423.437 2.607 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2ccnc(Br)c2[nH]1 587566230 BJERVXWUICHEGL-UHFFFAOYSA-N 400.273 2.639 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cc2ccccc2cn1 653803753 VBKDWWCBBFOKJE-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF Cc1c(C(=O)CSCCNC(=O)c2cccs2)[n+](=O)c2ccccc2n1O 653838520 LQIQLNZNGBCQAR-UHFFFAOYSA-O 404.493 2.509 0 1 HFAF O=C([C@@H]1CCCN(c2ccc3nc(C4(n5cccn5)CCC4)[nH]c3n2)C1)N1CCCC1 1772623866 BTLXTQPPZFOYGB-QGZVFWFLSA-N 419.533 2.921 0 1 HFAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(=NC4CC4)[nH]c13)C(=O)N2C 1857599169 BXLYCOAELGHYBW-UHFFFAOYSA-N 424.482 2.630 0 1 HFAF CCCCNC(=O)c1ccc2c(c1)NC(=O)CN2C(=O)c1ccc(OC)c(OC)c1 1857651666 AXSHSBIPUWXIFW-UHFFFAOYSA-N 411.458 2.833 0 1 HFAF CC[C@@H]1Cc2cc(OCCOCCOC)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 1857768809 JEHNOISLYIEIDP-OAHLLOKOSA-N 417.458 2.771 0 1 HFAF C[C@H](CCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356558340 WDFCEBWMCPQIFZ-HDZJJSNZSA-N 404.544 2.985 0 1 HFAF CN(Cc1ccc(OC[C@H](O)CN(C)Cc2ccccc2)cc1)Cc1nccn1C 13636701 BEAKDGWGIAEJMN-JOCHJYFZSA-N 408.546 2.924 0 3 HFAF O=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 28772012 OSHGUWBLWDVATJ-UHFFFAOYSA-N 402.328 2.885 0 1 HFAF CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc21 29055472 GAWJBBKIZMQUCV-UHFFFAOYSA-N 410.453 2.613 0 1 HFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(OC)c4)c3)nc2n(CCC)c1=O 36124068 RUBSVJWXHRWCSY-UHFFFAOYSA-N 422.489 2.627 0 1 HFAF O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCN(c2cccc(Cl)c2Cl)CC1 102896587 WINHSRXXJRLLIK-ZIAGYGMSSA-N 424.328 2.817 0 1 HFAF Cc1ncccc1Oc1ncnc(O[C@H]2[C@@H]3CO[C@@H]2CN(C(=O)OC(C)C)C3)c1C 169347431 CUSGJPDCMHXABC-JQHSSLGASA-N 414.462 2.904 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(Cl)s4)nc23)N1 205017213 IJJYBMVKJBLOER-WZUFQYTHSA-N 400.851 2.866 0 1 HFAF CCOc1ccc(S(N)(=O)=O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1 473130114 JVXZMBUDPUAFTH-UHFFFAOYSA-N 424.486 2.540 0 1 HFAF CCOC(=O)CNc1ncc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587754755 KYTJWJAHFHKLRB-BTDLBPIBSA-N 423.286 2.977 0 1 HFAF NC(=O)CNC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O 653705358 XJVMTQBWQRVXIS-UHFFFAOYSA-N 408.435 2.673 0 1 HFAF COC(=O)c1ccc(-n2cccc2[C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963488891 GRPKMFDSIVCRJP-RXVVDRJESA-N 406.438 2.966 0 1 HFAF O=C(c1nnc(N[C@H](CCO)C(=O)O)o1)c1nc2ccc(-c3ccccc3)cc2s1 1772599902 VVEBXPYNTJUXMO-CQSZACIVSA-N 424.438 2.825 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@H](O)[C@H]2O)c1 2356432231 UMHMGSDWQARRLJ-XJNFMUPTSA-N 411.380 2.508 0 1 HFAF COc1cc2c(cc1OC)[C@]13CCN(C)C=C4C=COC[C@@H]([C@@H]1N2C(C)=O)[C@H]4CC3=O 2356627710 SKFHBDOEVPFIHL-OOADCZFESA-N 424.497 2.645 0 1 HFAF COc1ccc([C@@H](O)[C@H]2CO[C@@H](c3ccc(OC)c(OC)c3)[C@@H]2CO)cc1OC 14435800 YHXRGUWLQJECEW-ZXJYCPGTSA-N 404.459 2.751 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1cccc(OCCO[N+](=O)[O-])c1 27629396 KBRHBMIGHCGCJC-XMGGNUPJSA-N 406.391 2.695 0 1 HFAF CCCC[C@H](C[C@H](Cc1ccc(-n2cccn2)cc1)C(=O)NCC(=O)O)C(=O)O 27756959 MFWFHMHGPUVEHJ-SJORKVTESA-N 401.463 2.513 0 1 HFAF COc1cccc(OC)c1OC(=O)[C@H](CC(=O)N1CCCC1)N1CCCCCC1 40465223 SGXNTBURVXJPBN-KRWDZBQOSA-N 404.507 2.866 0 1 HFAF O=C(NCc1cnccc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)n1 64454286 OWOWAFKTRPQGDX-UHFFFAOYSA-N 409.877 2.959 0 1 HFAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95677560 ABKGFAHRWOKBSI-PWIZWCRZSA-N 421.513 2.942 0 1 HFAF O=S(=O)(NC1CCN(Cc2cccc(OCCO)c2)CC1)c1ccc(Cl)cc1 95784663 ZWCXDMKOJQRHIQ-UHFFFAOYSA-N 424.950 2.654 0 1 HFAF O=C(Nc1ccccc1)N[C@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO 95904852 WGZOZTWGDONNAT-FFZOFVMBSA-N 415.465 2.676 0 1 HFAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]1[C@H](C[C@H]23)[C@]1(OC(C)=O)CC[C@@H]2C[C@@H]4[C@@H]1C(=O)O2 100087947 IYIKMJOMHPPBMO-GCSGCXGMSA-N 417.546 2.785 0 1 HFAF in-vitro CCOP(=O)(C[C@H](O)Cn1cc(Cn2cnc3cc(C)c(C)cc32)nn1)OCC 103279886 HRJGSXFPVIILRB-QGZVFWFLSA-N 421.438 2.920 0 1 HFAF C[C@H]1CCCC[C@@H]1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 103691534 TZVKZIGQSJUKFM-GUTXKFCHSA-N 410.561 2.978 0 1 HFAF CCN1CCCN(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 148606851 TZGPNKUBGRYDRK-MRXNPFEDSA-N 423.485 2.706 0 1 HFAF N=c1[nH]c2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)nc-2c(Cl)[nH]1 587154174 LXXZSYLPGPWAQJ-UHFFFAOYSA-N 418.841 2.977 0 1 HFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2c(Cl)c(Cl)cnc2[nH]1 587226681 DVSBCTBQJMDRMC-UHFFFAOYSA-N 408.245 2.807 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@]13N[C@H](C)Cc1cc(Br)c(F)cc13)N2C 587765718 DUHXYXLABPXRGY-CRPHUQOSSA-N 411.315 2.973 0 1 HFAF COC(=O)[C@H](C)[C@@]1(c2cnccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587769529 GOKVEOZIOMIFGT-DDBGAENHSA-N 408.271 2.965 0 1 HFAF CN(c1ccc(S(N)(=O)=O)cc1)c1nc(-c2ccc(O)c(C(=O)O)c2)cs1 1772606746 GNJVBXZLFQRIRF-UHFFFAOYSA-N 405.457 2.629 0 1 HFAF CCOC(=O)c1sc(NC(=O)Cn2cc(-c3ccc(OC)cc3)nn2)nc1C 1857620072 FKHUIPYRVUSJSE-UHFFFAOYSA-N 401.448 2.534 0 1 HFAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CCC[C@]([C@H](C)OC(C)=O)(C1)[C@@H]23 2356658212 KINNGRYIALGMHS-VWPVRHJQSA-N 412.486 2.692 0 1 HFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)c1ccco1 2356712679 KPCNUOONBYRQLX-SJBKTWHCSA-N 408.546 2.542 0 1 HFAF O=C(c1cccc(C(F)(F)F)c1)N1CCC(=O)N([C@@H](CO)Cc2ccccc2)CC1 13121802 ACTPPJYETBPPRZ-LJQANCHMSA-N 420.431 2.984 0 3 HFAF COc1ccc([C@]2(O)c3ccccc3C(=O)N(C)[C@@]2(O)c2ccc(OC)cc2)cc1 1648553 PAGDRAMRAMMAND-BJKOFHAPSA-N 405.450 2.871 0 1 HFAF C[C@H](NCCc1ccc(NCC(=O)O)c(Br)c1)[C@H](O)c1ccc(O)cc1 13862642 PCMBMTRATNNIOQ-BUXKBTBVSA-N 423.307 2.905 0 1 HFAF CNC(=N)c1cc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc2c1oc1ccccc12 26745463 NMOCHANNDCVFOS-QOJFYFMMSA-N 419.437 2.538 0 1 HFAF CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@H](O)C[C@@H]3N)nc21 28756011 RXGQFYCBXVUJTL-KKUMJFAQSA-N 401.902 2.896 0 1 HFAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(C)n2)CC1 40872460 LFIJMLWPBMBHJT-UHFFFAOYSA-N 415.559 2.893 0 1 HFAF COc1ccc(-c2cc3c(=O)n(CCOCCO)c(-c4ccccc4)cn3n2)cc1 72173194 DBXGZCGNDLJREG-UHFFFAOYSA-N 405.454 2.848 0 1 HFAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-n3cncn3)cc12)C(=O)O 73224826 YBSAQCUPLKZQEO-SFHVURJKSA-N 414.443 2.554 0 1 HFAF CCNc1nc(N(C)CCN(C)C(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 82118088 PFYJVJWCSRHXBP-UHFFFAOYSA-N 413.478 2.880 0 1 HFAF O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Br)c(Cl)c1 95595996 RRDLZCIJFYQNPP-UHFFFAOYSA-N 406.063 2.758 0 1 HFAF Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4)ccc2N[C@H]3CO)c1 95877719 OYEHFIBBEDJBPJ-XJABCFGWSA-N 424.526 2.625 0 1 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)C1 299874219 BADZWYIDIJPGEF-KJXAQDMKSA-N 420.513 2.581 0 1 HFAF CS(=O)(=O)Nc1ccc(-c2csc(/C(=C\c3ccccc3O)C(N)=O)n2)cc1 587923781 OAZARRZIRWHQBX-GDNBJRDFSA-N 415.496 2.913 0 1 HFAF COC(=O)C(C)=CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@@H](C1)N2C 2356491124 DFGZBHQWARLLMF-HAGHYFMRSA-N 413.470 2.509 0 1 HFAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)[C@H](C(C)=O)CC(=O)[C@@]32O)C1 2356686489 HXPSOKKZZYEHHD-PSSFJQDYSA-N 402.487 2.559 0 1 HFAF O=C(O)CCC/C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccc(F)cc1 5841747 CVJGVCBPOYDYKS-CIBSWFQVSA-N 408.466 2.681 0 1 HFAF CC(=O)N[C@@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@@]1(C)CO1)[C@H](C)c1ccccc1 14415760 HGSOUJPIFSDBKJ-FPJJKONXSA-N 413.470 2.749 0 1 HFAF endogenous,in-man COCC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 28357848 MGSKCMAFXTVVHJ-HYFFOGBASA-N 414.527 2.743 0 1 HFAF N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccccc1C(F)(F)F 28820775 QBTVSNGUNLMZRT-LLVKDONJSA-N 421.345 2.618 0 1 HFAF CNS(=O)(=O)c1ccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1 45444798 WZCWUJKFAJLIIW-UHFFFAOYSA-N 418.906 2.672 0 1 HFAF O=C(Nc1cnc(N2CC[C@H](O)C2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F 71315851 JOAQPUGHMNETNS-ZDUSSCGKSA-N 419.363 2.974 0 1 HFAF CC(C)(C)c1cc(O)nc(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1 84602488 RKXYDIJRXKLZIZ-UHFFFAOYSA-N 415.924 2.756 0 1 HFAF in-vitro O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO 95677483 HBSXUOUHADHDTK-OGWOLHLISA-N 421.448 2.554 0 1 HFAF CCOc1ccc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1 110751717 FWHGXQIEIKGPCW-UXHICEINSA-N 421.453 2.917 0 1 HFAF O=C(c1nn(C2CCCCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112931617 FDEAQYIYQUZQAJ-UHFFFAOYSA-N 415.515 2.815 0 1 HFAF COCc1ccc(CC(=O)Nc2cncc(C(=O)c3cn(C)c4ncncc34)c2)cc1 169686332 WATGCNDVPMVZLR-UHFFFAOYSA-N 415.453 2.922 0 1 HFAF CC1(O)CN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1 169704140 ZQJUUOXBTWYBJE-QGZVFWFLSA-N 413.428 2.556 0 1 HFAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CNc3cncnc3)c2F)cn1 224549079 IJCSTWWUKCEWFV-OAHLLOKOSA-N 410.453 2.774 0 1 HFAF CC(=O)Oc1cc(OC(C)=O)cc(Oc2c(OC(C)=O)cc(O)cc2OC(C)=O)c1 238755158 HOMCQIQVNDVIEA-UHFFFAOYSA-N 418.354 2.886 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1cnc(O)c(I)c1)[C@@H](C2)C3=O 587428973 RPHGQJUVUGYLMS-ZUZCIYMTSA-N 409.179 2.889 0 1 HFAF COc1ccc(OCC(=O)NCc2ccco2)c([C@H]2NCCc3ccc(O)cc32)c1 963353071 PLVFYGHXDRSHFV-QHCPKHFHSA-N 408.454 2.924 0 1 HFAF O=C(N[C@@H]1COC[C@H]1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772651918 BZBSDLNDXXIWMI-IAGOWNOFSA-N 419.359 2.930 0 1 HFAF Cc1cncc(Oc2cnc3c(c2CCC(C)C)c(=O)n(CCCO)c(=O)n3C)c1 1857568366 HGCKPRBWMOJQIZ-UHFFFAOYSA-N 412.490 2.562 0 1 HFAF O=C(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)C1CCC1 2356288249 ZEEBOBPVWJWREK-GIVPXCGWSA-N 400.475 2.621 0 1 HFAF COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](OC)[C@@H]2OC)cc(OC)c1O 2356528597 APZMLQFLMSYDCT-FVJLSDCUSA-N 420.458 2.850 0 1 HFAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(C)=O)(C1)[C@@H]23 2356658209 KINNGRYIALGMHS-CJENHJMQSA-N 412.486 2.692 0 1 HFAF COc1ccc(CN2CCC[C@H]2c2nc(C3=C[C](N4CCOCC4)NC=C3)no2)cc1 2356872357 DCRBARKICAUXDE-FQEVSTJZSA-N 422.509 2.737 0 1 HFAF COCCNC(=O)[C@@H]1CCCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 61926759 ORXPTNMWQWMPOD-CYBMUJFWSA-N 403.306 2.764 0 3 HFAF COc1ccc(-c2noc(-c3ccc(Cl)cc3F)c2C(=O)NC[C@H](O)CO)cc1 774496 OTCVUIIFAZOIFE-ZDUSSCGKSA-N 420.824 2.893 0 1 HFAF COc1ccc(CN2CC(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@]3(C)C2=O)cc1 2154400 VJXCEZKHQUYGRN-XMMPIXPASA-N 419.481 2.827 0 1 HFAF biogenic C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@H]1C(=O)CO 5735875 YMTMADLUXIRMGX-KUKDQJAXSA-N 410.913 2.998 0 1 HFAF CC(C)COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC(C)C)[C@H]1c1cccnc1 6576668 LMKUOKKDOOIZLE-OZIGNCPNSA-N 405.491 2.520 0 1 HFAF O=C(Nc1ccc2c(c1)CN(Cc1ccc(N3CCNC3=O)cc1)CC2)[C@@H]1CCCO1 12223896 GYCZMZQABJQFLQ-QFIPXVFZSA-N 420.513 2.892 0 1 HFAF COc1cc2ncnc(N3CCN(C(=S)Nc4cccnc4)CC3)c2cc1OC 13491532 BSGFBLYBTKFTTH-UHFFFAOYSA-N 410.503 2.561 0 1 HFAF COc1ccc(OC)c([C@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)c1 40568128 HSOQBDLBZPKDHO-OAQYLSRUSA-N 416.430 2.969 0 1 HFAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCCC(C)C)c2cc1OC 82130986 UAJYQDWTGPGMOW-UHFFFAOYSA-N 401.511 2.807 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(F)cc1 82141435 GMWQINQBKZUEKA-GJZGRUSLSA-N 413.497 2.631 0 1 HFAF Cn1c(-c2ccccn2)nc2ccc(C(=O)NCc3ccc(F)cc3)c(O)c2c1=O 84713106 UKFGBBIKYYKVCU-UHFFFAOYSA-N 404.401 2.770 0 1 HFAF CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)O2 95661006 WKHPIKXTWVSMOS-IFXJQAMLSA-N 419.522 2.910 0 1 HFAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1 95904252 PDDJBPVTKKVUSN-VAMGGRTRSA-N 421.513 2.942 0 1 HFAF C[C@@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CC1 103303167 WFRDHMRQQHNJFI-MADCSZMMSA-N 414.252 2.505 0 1 HFAF Cc1nc2cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)ccc2[nH]1 167311113 LEOPENMCGPJGTF-UHFFFAOYSA-N 406.490 2.610 0 1 HFAF C[C@@H](O)[C@H]1CN(C(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1 224785656 PANIODODGMSTGI-SPLOXXLWSA-N 422.460 2.754 0 1 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)C1 299876680 GCKAISIIGFLDQR-ZHALLVOQSA-N 401.850 2.762 0 1 HFAF COC(=O)c1ccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2n1 587019090 GJLFGXWGNSTDAR-UHFFFAOYSA-N 409.427 2.750 0 1 HFAF O=C(c1ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc2c1)N1CCN(CCO)CC1 587130993 UVSNWSNQDXLJPX-UHFFFAOYSA-N 416.428 2.581 0 1 HFAF Nc1c(C(=O)O)ccc2c1[C@]1(NCCc3nc4ccccn4c31)c1ccccc1C2=O 962985751 GISXTRLUSKWLTF-XMMPIXPASA-N 410.433 2.597 0 1 HFAF c1cc(N2CCSCC2)nc(Nc2ccc(OCCCN3CCOCC3)cc2)n1 1857559872 DKGDOIMTFWHBIG-UHFFFAOYSA-N 415.563 2.875 0 1 HFAF CCOC(=O)N1C[C@@H](O)C(=C2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](O)C1 1911585204 RLKSFKNTDMJPKM-HDICACEKSA-N 414.889 2.829 0 1 HFAF COC1=CC=C([C@]2(O)COc3cc(O)cc(O)c3C2=O)[C@H](OC)[C@H]1CC=C(C)C 2356732605 ZSKWYAYSTFDBSF-UPNLOYSTSA-N 402.443 2.862 0 1 HFAF CC(C)[C@H](NC(=O)c1cccs1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 198921612 ILONMZWJFNUIIH-HKUYNNGSSA-N 413.543 2.810 0 3 HFAF CC(=O)[C@@H](C(=O)NCc1ccccc1)N(CC(C)C)C(=O)C(=O)c1cccs1 205859870 LQINBKZRJAGLOA-SFHVURJKSA-N 400.500 2.689 0 3 HFAF COC[C@H]1CCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1 26974848 YKCZVFYOXMAMHO-LLVKDONJSA-N 420.267 2.585 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2cccc(F)c2)CCO1 27714921 KLPJAMZEKUVCSX-HNNXBMFYSA-N 407.873 2.701 0 1 HFAF NCC[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 28827018 CMZGHUAWHDIMAC-RBUKOAKNSA-N 403.419 2.962 0 1 HFAF Cc1cccc(C)c1NC(=O)[C@H](C)NCCCNC(=O)[C@H]1CC(C)(C)NC1(C)C 40466900 YMQMAYUYGYQZIJ-ZWKOTPCHSA-N 402.583 2.893 0 1 HFAF O=C(NC1C2CC3CC(C2)CC1C3)[C@@H]1SCCN1S(=O)(=O)c1ccccc1 66258886 BKEQTSUDHXZMAQ-UPBOUCHGSA-N 406.573 2.691 0 1 HFAF O=C(NCCN1CCC2(CC1)C(=O)Oc1ccccc12)c1cnc2ccccc2c1 72138165 ZCDFUAZQKJKSMJ-UHFFFAOYSA-N 401.466 2.917 0 1 HFAF CC1(C)C[C@@H](NC(=O)C2=NS(=O)(=O)c3ccccc3N2)c2cc(F)ccc2O1 84652721 RNCXSSGDOSYDTC-CQSZACIVSA-N 403.435 2.757 0 1 HFAF Cc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1 95585599 NOJDPUWRXNTCAX-UHFFFAOYSA-N 412.515 2.804 0 1 HFAF CCC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@@H]1CO 95675142 IVJDFQRYYIVNGV-ARFHVFGLSA-N 417.428 2.652 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4ccn[nH]4)C[C@@H]32)n1 116824746 BZXSLNZHHPKYQK-YWZLYKJASA-N 406.465 2.974 0 1 HFAF O=C1OC[C@H](c2ccc(OCCN3CCNCC3)cc2)N1c1ccc2nc[nH]c2c1 116829030 CFBAEYVNLWKPKT-OAQYLSRUSA-N 407.474 2.545 0 1 HFAF O=c1[nH]c2cnc(-c3cnc4ccc(F)cn34)nc2n1[C@@H]1CC[C@@H](O)c2ccccc21 116868046 IZUPCXUREZVCCM-SJLPKXTDSA-N 416.416 2.990 0 1 HFAF NCc1cccc(-c2cc(NC3CC3)n3ncc(/C=C4\SC(=O)NC4=O)c3n2)c1 144749954 WHTZOSSDLPXHIO-APSNUPSMSA-N 406.471 2.753 0 1 HFAF C[C@H]1Cc2c(ccc(F)c2F)N1C(=O)Cc1nc(N2CCOCC2)c(F)c(=S)[nH]1 147143929 GZDNQFWFASUDHW-JTQLQIEISA-N 424.448 2.913 0 1 HFAF CO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@@H]3CC[C@@](C)(OC(C)=O)[C@@H]4[C@H]3[C@@H]2O[C@@H]4C[C@@]1(C)O 169292949 BFRZTCFDEPTFFN-QGRQUUQOSA-N 424.534 2.620 0 1 HFAF C[C@@H](O)C[C@@H]1C/C=C\C=C/C=C\[C@@H](O)C[C@@H](O)C[C@@H](O)C/C=C\C=C/C=C\C(=O)O1 169293450 FYXXVPQBBFJUET-BEFRUKGWSA-N 418.530 2.663 0 1 HFAF CNC1=NC(=O)[C@H]([C@@H](C)c2cn(C(=O)O[C@H](C)CN(C)C)c3ccccc23)S1 299849117 QXTPGAMKPIJSRE-IGCXYCKISA-N 402.520 2.897 0 1 HFAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 299877018 GPIZCMRDDXXRNZ-OJAHFUOMSA-N 420.550 2.983 0 1 HFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587201595 AABOTBWQSJKMLK-AWEZNQCLSA-N 401.350 2.842 0 1 HFAF CCOC(=O)[C@H](F)[C@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554740 JCROKKFFBUTTFO-UQASEVPWSA-N 418.373 2.557 0 1 HFAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](c1ccccc1)(N1C[C@H](O)C[C@@H]1CO)C(=O)N2 1772583334 GTXKLIRENBGZEF-KHCICDEESA-N 419.481 2.582 0 1 HFAF O=C(N[C@H]1COc2ccccc2N(C2CC2)C1=O)c1cc(Cc2ccccc2)on1 1772606801 NWRTYCXBUOHPGL-IBGZPJMESA-N 403.438 2.952 0 1 HFAF COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O 1857578664 REIUSODTVBSVPQ-WNVHLOTPSA-N 400.427 2.760 0 1 HFAF N=c1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3c(n2)N2CCOC[C@@H]2C3)c[nH]1 1857604708 ZGIKRQIWUKJPFY-LBPRGKRZSA-N 420.439 2.722 0 1 HFAF COCCCC[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356726289 JUBNREDNCJVLEE-RHRGFYEHSA-N 417.502 2.716 0 1 HFAF COc1cc2nc(N[C@H]3CCCC[C@H]3NC(=O)c3ccco3)nc(N)c2cc1OC 27761132 MSGBLZQFUURDGG-KGLIPLIRSA-N 411.462 2.975 0 1 HFAF Nc1cccc2ccc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)cc12 66252780 GBKQNVNYZATRQE-UHFFFAOYSA-N 402.458 2.949 0 1 HFAF Cn1ncc2nc(N3CCN(c4ccccc4)CC3)n3nc(-c4ccco4)nc3c21 73223293 TUNDWJHORKLNNE-UHFFFAOYSA-N 400.446 2.598 0 1 HFAF CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@@H]3CCCOC)ccc21 95604706 VOOBNDVVTJIXRQ-OAHLLOKOSA-N 408.520 2.596 0 1 HFAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1 95677801 PGYGWAGYUXBZHY-SLFFLAALSA-N 419.497 2.718 0 1 HFAF COC(=O)[C@H](CNCCc1ccc(OC)c(OC)c1)Cc1ccc2c(c1)OCO2 98085012 YHQYHKJFIGIULU-KRWDZBQOSA-N 401.459 2.597 0 1 HFAF Cc1ccc2c(c1)-c1c(c(C(=O)N3CCOCC3)nn1-c1ccccc1)CS2(=O)=O 112940995 WULYORMXPUKUKS-UHFFFAOYSA-N 423.494 2.607 0 1 HFAF NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccc4ccccc4n3)CC1)C2 117365220 XGXIIPOUWCBAEN-UHFFFAOYSA-N 400.482 2.954 0 1 HFAF CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CCNCC2)cc1 118258341 YGLOWVNMCDTDRM-PMACEKPBSA-N 424.925 2.833 0 1 HFAF O=C(Cc1cccnc1)N1CC[C@H]2N=Cc3c([nH]n(-c4ccc(Cl)cc4)c3=O)[C@@H]2C1 140083403 JXUDSFIVAUVTDY-RTBURBONSA-N 421.888 2.574 0 1 HFAF CCc1nc(CC)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C)n2)n1 143097690 ZFCQPMZWTXNQBG-UHFFFAOYSA-N 402.506 2.981 0 1 HFAF COC(=O)[C@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437256 YVDRHAINFPIKPT-DOQJBMMISA-N 417.458 2.754 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@]13Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1)N2C 587595653 PSJPSLWVBKYKTP-LTSFDNNQSA-N 409.438 2.748 0 1 HFAF O=C(O)[C@H]1C(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)[C@@H]1C(=O)O 587970946 PCXGKUKIRRALRJ-YUMQZZPRSA-N 409.114 2.723 0 1 HFAF C[C@]1(C(=O)Nc2nn[nH]n2)CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc21 621478479 VJEJYYUILOBUKR-SFHVURJKSA-N 416.363 2.775 0 1 HFAF COc1ccc(-c2c(CO)c(CO)c3c4ccccc4c(N4CCOCC4)nn23)cc1 1857538870 BSEQBQKDMBPIHM-UHFFFAOYSA-N 419.481 2.984 0 1 HFAF CC(C)CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12 2464764 MDJIIDOPKZAWAU-UHFFFAOYSA-N 419.547 2.869 0 1 HFAF NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)[C@H](O)c1nc2ccccc2s1 13587016 NWLJULPLBSEPEW-POAQFYNOSA-N 412.559 2.514 0 1 HFAF CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)cc(OC)c3)n2C)n(CCC)c1=O 13827009 IOYPKGGECGGACP-CMDGGOBGSA-N 412.490 2.904 0 1 HFAF COC(=O)[C@H]1[C@@H](c2ccc(N)c(I)c2)C[C@H]2CC[C@@H]1N2C 29488220 MVPPCIDUAFXDAL-FIXIBIHLSA-N 400.260 2.613 0 1 HFAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCC3CCCCC3)c(-c3ccco3)n2)C1 82141960 XLNFWAAXHLLXOF-INIZCTEOSA-N 411.506 2.748 0 1 HFAF CCOCn1c(Cc2cc(C)cc(C)c2)c(I)c(N)nc1=O 84726990 OMLLFSNKOSBLPP-UHFFFAOYSA-N 413.259 2.632 0 1 HFAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95889109 DMNSWAHRYSFPCK-QRFRQXIXSA-N 424.453 2.794 0 1 HFAF CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2F)n1 96174602 OLGBVGGMHKVNCX-UHFFFAOYSA-N 402.455 2.963 0 1 HFAF Cc1cc(Nc2nc(O[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1 96269740 CYEHXFRTKYDPLR-LBPRGKRZSA-N 417.420 2.902 0 1 HFAF Cc1cccc(C(=O)N[C@@]2(C(=O)O)Cc3ccc(C(=O)O)cc3C2)c1OC1CCC1 168154900 CIWMJTYZCKJKOS-QHCPKHFHSA-N 409.438 2.977 0 1 HFAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CCCCO4)n3)cc(C)n2)c1 205011368 NGZHFHYGDSPZTP-LJQANCHMSA-N 422.489 2.551 0 1 HFAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1Oc1ccc(N3CCOCC3)cc12 223886978 QJHYHSYBJXSVDI-QHCPKHFHSA-N 415.453 2.674 0 1 HFAF CCS(=O)(=O)c1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1 587008661 NAYZNPONUYYNDF-UHFFFAOYSA-N 406.265 2.829 0 1 HFAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc2N1 587122205 AQVVGYAKWARVTH-JMCQJSRRSA-N 401.370 2.981 0 1 HFAF COC(=O)c1ccnc2[nH]c(-c3ccc4ncc(I)n4c3)nc12 587187140 CUHUZEKNNULADI-UHFFFAOYSA-N 419.182 2.664 0 1 HFAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(S(=O)(=O)N2CCCCC2)cn1 587653686 DMIWYYJUHFYHPZ-UHFFFAOYSA-N 404.879 2.609 0 1 HFAF O=C(c1ccc(-n2cnnn2)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661043 LKLGPZKOLIWIBE-UHFFFAOYSA-N 412.384 2.867 0 1 HFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@]2(C=CCCC2)N1 963666924 MEJMKBULFJUREP-HFMPRLQTSA-N 406.482 2.654 0 1 HFAF CCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)C(C)(C)O)nc(CO)c12 1772612344 HQYWWXINHMXAMW-KRWDZBQOSA-N 417.441 2.622 0 1 HFAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC(=O)[C@@H]1[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]12 2356458128 HXLYBWISMCTBNI-JJSWBLKASA-N 419.562 2.984 0 1 HFAF CS[C@]1(Cc2ccccc2)NC(=O)[C@@](Cc2ccccc2O)(SC)NC1=O 2356791589 ISTWVTSUKTVELB-VQTJNVASSA-N 402.541 2.542 0 1 HFAF COc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)NCCOCCO 2480334 RLGKZIANOJWLLS-UHFFFAOYSA-N 400.406 2.895 0 1 HFAF CC(C)OC(=O)[C@H]1C[C@@](C)(O)C(=O)[C@H](C(=O)OC(C)C)[C@@H]1c1ccc(N(C)C)cc1 4004803 NCBVHAIPGVVKHY-RTXPOLOASA-N 419.518 2.696 0 1 HFAF COc1cc(O)ccc1-c1oc2c(OC)c(OC)c(OC)c(O)c2c(=O)c1OC 15271554 WBFHWBRIUFXNAU-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic COc1cc(O)c(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC 15271590 YJDFIUIKTFAMOM-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic COc1ccc(N2C(=O)[C@H](OC(C)=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 26173225 QNGSLMVJMZWFJI-UYAOXDASSA-N 401.415 2.741 0 1 HFAF Cc1ccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CCC(O)CC1 29038102 OEGCGEQYCKTJHY-IEBWSBKVSA-N 420.575 2.793 0 1 HFAF Cn1c(=O)n(CC(=O)N(CCF)Cc2ccccc2)c2nc(-c3ccccc3)ncc21 40918767 UKGQKDFXYMGKDT-UHFFFAOYSA-N 419.460 2.795 0 1 HFAF O=C(C(=O)N1CCN(C(=O)c2occc2Cl)CC1)c1c[nH]c2cccc(F)c12 45318740 BKUYRQUILUBXDT-UHFFFAOYSA-N 403.797 2.721 0 1 HFAF CC[C@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@@H]5OC(C)=O)N3[C@@H]1OC(C)=O 100068200 GSRQQKLTXCUIFV-RGKWUQPDSA-N 410.514 2.696 0 1 HFAF in-vitro COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)NCc2cccnc2)c1 195316054 LQBSLWBPQPYPCZ-WWEWDKITSA-N 407.470 2.792 0 1 HFAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2occc12 203672835 RNDPRUVTGHOKOT-QVKFZJNVSA-N 402.491 2.889 0 1 HFAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccoc1 299878315 IVMXHRWYNFWPBO-JZXOWHBKSA-N 401.850 2.810 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c12 587232738 BGEROSZOCOSSMO-STQMWFEESA-N 408.524 2.974 0 1 HFAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC(N)=O 587575110 APGSLBNFZJOIMF-REWPJTCUSA-N 421.405 2.968 0 1 HFAF COc1ccc(NC(=O)C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cn1 587867523 HSCMOSPEXROBDL-UHFFFAOYSA-N 421.335 2.655 0 1 HFAF CN(c1ccc(-c2csc(-c3cccc(S(N)(=O)=O)c3)n2)cc1)S(C)(=O)=O 587923605 AFCSHUVQAHSQRB-UHFFFAOYSA-N 423.541 2.520 0 1 HFAF CCOC(=O)[C@H](CC(C)=O)[C@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967622 OBMVUHBQDRNFJH-IMQJOWEQSA-N 403.809 2.591 0 1 HFAF Cc1cc(-c2nc3cc(N4CCOCC4)cnc3n2Cc2ccccc2)cn(C)c1=O 1772606210 URJPOISWDPGSFS-UHFFFAOYSA-N 415.497 2.990 0 1 HFAF O[C@@H]1[C@H](NCc2ccc(Cl)c(Cl)c2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(Cl)cn1 2356295389 HHFXUWSMQWBPTC-LJIZCISZSA-N 404.681 2.659 0 1 HFAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)N2CCOCC2)CC[C@]1(C)O 2356444977 PUORSTHUDOCGHR-OPYAIIAOSA-N 423.579 2.619 0 1 HFAF COc1cc2c(cc1OC)C1=C(O)c3c(O)cc(OC)c(OC)c3[C@@H](O)N1CC2 2356825339 HCEADENHVFABCI-OAQYLSRUSA-N 401.415 2.673 0 1 HFAF CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1 13478622 UPPIKFXBIKSZCB-GCJKJVERSA-N 414.506 2.565 0 3 HFAF CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1C 4884828 YVWCREPUVKLHQD-LJQANCHMSA-N 421.544 2.867 0 1 HFAF COCCN1CC(=O)N2[C@@H](c3ccc(C)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15955384 YMMSUZGRTHRIQI-OFNKIYASSA-N 403.482 2.808 0 1 HFAF biogenic CC1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2ccccc2F)[C@@]2(C)CC[C@@H]1C2 26004205 QDUKTTRIWBBFKU-SNNZFYEXSA-N 420.481 2.543 0 1 HFAF CCOC(=O)CC(=O)NC[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1 26189186 VUFOUDGFAOBKKG-NRFANRHFSA-N 408.454 2.917 0 1 HFAF Cc1c(Cc2ccc(F)c(C(=O)N3CCC4(CCCN4C)CC3)c2)n[nH]c(=O)c1C 45354850 NMXVVLRLQGYEPG-UHFFFAOYSA-N 412.509 2.817 0 1 HFAF O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2cc(F)ccc21 49032838 AWYBUVIAIMRQPX-INIZCTEOSA-N 402.389 2.970 0 1 HFAF Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)NCc2cccnc2)cc1 72110132 LVKDQYGWLRMZCF-UHFFFAOYSA-N 406.471 2.618 0 1 HFAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)cs1 82069125 NEUAEVNUCRLJFW-GOSISDBHSA-N 414.575 2.649 0 1 HFAF Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccnn5C)nn4C)ccc3[nH]2)n1 115833659 WIGZTTDUIWQSMT-UHFFFAOYSA-N 416.445 2.590 0 1 HFAF O=C(Cn1ccccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1 139920518 HSUZTUCBYOJAHK-SGIRGMQISA-N 417.509 2.884 0 1 HFAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 263636551 GOOQGTUGASFJCR-WGUOAFTMSA-N 414.502 2.709 0 1 HFAF CNS(=O)(=O)c1cc(-c2nc3c(Br)cc(Cl)cc3[nH]2)n(C)c1 586946751 FUFKYXRXBOJAPF-UHFFFAOYSA-N 403.689 2.892 0 1 HFAF CS(=O)(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cc1 586950443 HDWLRJKYFXWSCK-UHFFFAOYSA-N 419.406 2.895 0 1 HFAF CNS(=O)(=O)N1CCC(c2nc3cc(Br)c(C)c(C)c3[nH]2)CC1 586954767 OTMDCENGJHLTHN-UHFFFAOYSA-N 401.330 2.586 0 1 HFAF COC(=O)c1ccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2c1OC 587127117 MKODFXGJQWORBO-UHFFFAOYSA-N 415.349 2.714 0 1 HFAF O=S(=O)(NCc1nc2ccnc(Br)c2[nH]1)c1ccc(F)c(F)c1F 587134051 JKVGGGYOVCBCIX-UHFFFAOYSA-N 421.198 2.616 0 1 HFAF CS(=O)(=O)c1ccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1 587148635 JCZZRKJMBBSEMV-LBPRGKRZSA-N 405.426 2.761 0 1 HFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cccc(Br)c2[nH]1 587227793 XSOWVFCMFDYZHH-UHFFFAOYSA-N 417.263 2.868 0 1 HFAF CCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587395461 MHBBRFFSKOGLQG-UZUQRXQVSA-N 408.454 2.503 0 1 HFAF CCOc1ccc(-c2nn(C(=O)CCC(N)=O)c(=O)c3ccccc23)cc1OCC 587668766 DAJWDSCGMFNRMH-UHFFFAOYSA-N 409.442 2.767 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N(C)CC(=O)O)nc2)N1 587738662 BYUBQNPKMWUIKB-ABKXIKBNSA-N 409.259 2.523 0 1 HFAF COC(=O)[C@H](C)[C@]1(c2cnccn2)N[C@H](C)Cc2cc(Br)c(F)cc21 587770890 KGGZBZDJZRMBFQ-DDBGAENHSA-N 408.271 2.965 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c1 587958650 DNRJZRWHFATTMN-UHFFFAOYSA-N 401.488 2.811 0 1 HFAF COC(=O)c1[nH]c2ccc(OC)cc2c1C(=O)c1cc(OC)c(OC)c(OC)c1N 653715501 VQMXZRYBEUFKFM-UHFFFAOYSA-N 414.414 2.802 0 1 HFAF NC(=O)CC[C@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962909431 XHQKLPORFZGJCR-QFBILLFUSA-N 421.266 2.696 0 1 HFAF CC(C)N1Cc2cc(c(F)cc2F)OCCCNC(=O)c2cnn3ccc1nc23 1857550931 QGGXHLDONRQJQK-UHFFFAOYSA-N 401.417 2.935 0 1 HFAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccccc1 2356286466 XNPWOHPBNXQDAB-IZZBFERCSA-N 402.608 2.794 0 1 HFAF CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(OC)c(OC)cc2c1=O 4101407 QTNJYUMLYBLDJE-UHFFFAOYSA-N 410.426 2.697 0 3 HFAF Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C)c3C)CC1)OCCN2C 6792440 OUWAPYUQLOCVIU-UHFFFAOYSA-N 415.559 2.951 0 3 HFAF CCCNC(=O)c1cc([C@@H]2CCCN(C(=O)c3cc(C(C)(C)C)nn3C)C2)on1 61908989 DCULOKSAFQVWIL-CQSZACIVSA-N 401.511 2.865 0 3 HFAF Cc1c(C)c2c(c(C)c1OC(=O)CCCN)C[C@@H](CCn1ccc(=O)c(O)c1C)O2 26974841 VIDLWPUWNBUVBX-QGZVFWFLSA-N 414.502 2.826 0 1 HFAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cccc2C=O)CC1 27900352 LQPOQLYZGKXMMB-UHFFFAOYSA-N 411.502 2.751 0 1 HFAF O=C(O)/C=C/C/C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 28475049 UFUOLMNCLCRFJP-XUKVHLHZSA-N 422.905 2.971 0 1 HFAF Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@]2(=O)OCc3ccccc3O2)C[C@@H]1F 29392137 RGTPCJQKGORYNJ-WJKGTDIZSA-N 421.325 2.768 0 1 HFAF CC[C@]12C=CCN3CCc4c(n(c5cc(OC)c(OC)cc45)[C@@](O)(C(=O)OC)C1)[C@@H]32 35241600 GYAJLKRIHSRXQY-PUHATCMVSA-N 412.486 2.746 0 1 HFAF biogenic Nc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1OCc1ccc2ccccc2c1 84652211 QMXNLODXJZOJQY-SFHVURJKSA-N 408.410 2.659 0 1 HFAF O=C(c1ccccc1-c1nnc[nH]1)N1C[C@H]2CN(c3nc4ccccc4o3)C[C@@H]2C1 116823181 UVDLYFSCZYKSSB-GJZGRUSLSA-N 400.442 2.821 0 1 HFAF CCn1cc(-c2cc3c(-c4cccc(N5CC[C@H](F)[C@@H](N)C5)n4)n[nH]c3cn2)cn1 205251352 BUCZZJIVGARTQA-HOTGVXAUSA-N 406.469 2.779 0 1 HFAF Cc1c(-c2cccc(C(=O)N3CCN(C)CC3)c2)c(=O)oc2c(C=O)c(O)ccc12 221057352 OUCBTCPOFMKYPT-UHFFFAOYSA-N 406.438 2.674 0 1 HFAF COc1cncc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c12 586951247 RWRUBJWZRXUIEU-UHFFFAOYSA-N 401.492 2.899 0 1 HFAF O=S(=O)(c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)N1CCOCC1 587006958 SOTGGBMTDOZZJL-UHFFFAOYSA-N 412.265 2.606 0 1 HFAF COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2N)cc(OC)c1OC 653859572 IUMSWMMPXIWRAW-UHFFFAOYSA-N 414.487 2.968 0 1 HFAF CNCCN[C@H]1[C@H]2CCC[C@]23C[C@@]24C[C@@H]1C=C[C@]32[C@H](O)C[C@@]1(C)CCC[C@@]4(O)C1 2356360858 PXJDZVSXEYQEIE-UTKHSEPWSA-N 400.607 2.993 0 1 HFAF CC1(C)C[C@@H]2OC(=O)[C@H](Cc3ccccc3)N=C2[C@]23C(=O)O[C@@H]4OCC(=CC[C@@H]12)[C@H]43 2356722832 RBSOENWVDSWYOE-CIDFPDHMSA-N 407.466 2.856 0 1 HFAF O[C@H]1[C@H](Oc2ccccc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccc(OC(F)(F)F)cc1 2356826404 HWZKNAMCTMDLTH-LFDJNIOPSA-N 411.376 2.607 0 1 HFAF CC(=C[C@H](C)C[C@@H](C)c1ccc(C)cc1C=CC(=O)O)C(=O)N[C@@H](CO)C(=O)O 2356866814 WHPABSRLCAOWCN-CLCXKQKWSA-N 403.475 2.731 0 1 HFAF COc1cc(OC)c(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O 15271505 KJOFQICZXFCNGZ-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic COC(=O)c1cc([C@@H](O)CNC(C)(C)CCc2ccc3c(c2)OCO3)ccc1O 26997864 UZNXVTZGQUKWBI-SFHVURJKSA-N 401.459 2.942 0 1 HFAF CCN(CC)C(=O)N1CC[C@]2(C1)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C 28529357 OMWUVHJDHIJODW-NRFANRHFSA-N 413.478 2.712 0 1 HFAF C[C@@H]([C@@H](O)c1ccc2c(c1)OCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1 28952073 KMTMWUFYNBUHOB-LHSJRXKWSA-N 400.450 2.562 0 1 HFAF COC(=O)CCCCCNC[C@@H]1CCN(C(=O)Nc2ccc(COC(C)=O)cc2)C1 64446655 AVEOBGQDCJDOMU-IBGZPJMESA-N 419.522 2.927 0 1 HFAF COc1ccc(-n2c(Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc3c2=O)cc1 66258410 ASMSGTJHNPCTSJ-UHFFFAOYSA-N 422.466 2.785 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F 95555952 ONQYZCIVDNVJRE-UHFFFAOYSA-N 411.384 2.762 0 1 HFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1)c1ccc(F)cc1 95676221 UXWKWPDPCRHNPI-XUVXKRRUSA-N 406.498 2.551 0 1 HFAF COc1cccc(CN2CC3(CN(C)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)c1 95867574 GNIDWYRZNCPJRK-NRFANRHFSA-N 407.514 2.918 0 1 HFAF CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccccn3)nc2N1c1cnn(C)c1 96272665 LBJBUWVRDHIUEP-MRXNPFEDSA-N 415.461 2.555 0 1 HFAF CC[C@H](C)NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(OC)c1 137508880 KXNDVICDLKOFBA-NSHDSACASA-N 400.508 2.673 0 1 HFAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(OC)n1 169705158 VJALLJMSQJVTFY-UHFFFAOYSA-N 412.368 2.729 0 1 HFAF O=C1/C(=C/c2c[nH]c3nc(Cl)ccc23)Oc2c1ccc(O)c2CN1CCNCC1 219743969 DMSYFHDBYSACBT-MFOYZWKCSA-N 410.861 2.943 0 1 HFAF CCc1ccc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)cc1 221671228 WWQSBBFDNJQGEO-XJKCOSOUSA-N 424.461 2.968 0 1 HFAF COc1cc(OC)c2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)[nH]c2c1 586946140 HCHRLLOTEKBHMN-CQSZACIVSA-N 417.487 2.704 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cnc(C(F)(F)F)[nH]c-2n1 586964951 OYTRJWWYKTYSDR-UHFFFAOYSA-N 423.428 2.780 0 1 HFAF COc1cc(Br)c([C@@H](N)c2nc3ccc(CCO)cc3[nH]2)cc1OC 586974706 GGAGOANELQBOKF-QGZVFWFLSA-N 406.280 2.926 0 1 HFAF NC(=O)c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587189007 ZGMMEHCFMURRNL-UHFFFAOYSA-N 403.183 2.581 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C[C@H](N)C(=O)O)(c2ccccc2N)N1 587746360 MSTOJNYEQZKIAT-XVWMFJGMSA-N 422.298 2.750 0 1 HFAF NCc1ccc2c(n1)CCC[C@]21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962672076 SPRDHNJLSMPSDS-BJKOFHAPSA-N 402.498 2.767 0 1 HFAF C[C@H](O)c1ccnn1-c1nnc(N2CCC(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)s1 1857605539 HTOMCFFSHIGVOM-OFQRWUPVSA-N 418.567 2.688 0 1 HFAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@H]1O 2356317921 AWDYXNBPRAPBDO-DHZSWZKLSA-N 416.566 2.559 0 1 HFAF CCC(=O)CC[C@H](O)C=C[C@@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O 2356838670 MBXXYWAZPLLEGI-HGJUEJDCSA-N 410.507 2.793 0 1 HFAF CC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)OCc1ccc(S(C)(=O)=O)cc1 49113681 RLLKYDIQAAEVAE-QFIPXVFZSA-N 415.511 2.757 0 1 HFAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2N)cs1 82069002 SQMFWAMOIMINCK-SFHVURJKSA-N 408.527 2.945 0 1 HFAF O=C(C1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1cncnc1 95667134 LRVWOOIYRPBFGS-FCHUYYIVSA-N 406.530 2.598 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95693075 IMTXHMNNEPVREU-MRUHUIDDSA-N 417.550 2.861 0 1 HFAF CCNc1cnc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175462 YXGHTVUKAHARIS-UHFFFAOYSA-N 415.461 2.863 0 1 HFAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118924470 LZWRAFYETDCSJK-RWRBFAGBSA-N 422.562 2.628 0 1 HFAF C[C@]12CC[C@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@@]12O 118932482 IBXGFVOYNLQTCB-SNKZJHOHSA-N 418.530 2.756 0 1 HFAF CN(C)Cc1ccc(C(=O)Cn2ncc(OCc3ccc(Cl)cn3)cc2=O)cc1 474609793 VFUNTQYESAEXRV-UHFFFAOYSA-N 412.877 2.815 0 1 HFAF CN(Cc1nc2nc(Br)c[nH]c-2n1)S(=O)(=O)c1ccc(Cl)cc1 586929551 VKZXDFJRSRDMTG-UHFFFAOYSA-N 416.688 2.541 0 1 HFAF COC(=O)c1cc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2cn1 586952823 IEDQTBBBWQSSGU-UHFFFAOYSA-N 415.456 2.669 0 1 HFAF O=S(=O)(Nc1ccccc1-c1nc2c(O)ncnc2[nH]1)c1cc(F)ccc1F 587140922 JIIZHFWMGBWZJX-UHFFFAOYSA-N 403.370 2.805 0 1 HFAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2cc(Cl)cc(Br)c2)c1O 587940022 ITAZUFQFYIZAIV-JTQLQIEISA-N 404.600 2.947 0 1 HFAF COc1ccc(Cl)c2c1CCN[C@@]2(CCN1CCOCC1)c1cn(C)nc1C 963256837 GAZAEOGPVWIQAV-NRFANRHFSA-N 404.942 2.502 0 1 HFAF COc1cc(-c2noc(C)c2C(=O)NCCCn2ccnc2)cc(OC)c1OC 61969117 WBBFBRTZNAZNLB-UHFFFAOYSA-N 400.435 2.692 0 3 HFAF C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 5068252 FAPAXAGLBKCCNA-GUTXKFCHSA-N 408.549 2.539 0 1 HFAF COc1cc2c(c(CCC(C)(C)O)c1OC)O[C@H]1c3ccc(O)cc3OC[C@]21O 14713078 WBVOLBHXLNDIRL-UNMCSNQZSA-N 402.443 2.827 0 1 HFAF biogenic C[C@H](Oc1cccc2c(=O)[nH]ccc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45318068 YGOXZGSCGTYEBU-SJORKVTESA-N 419.481 2.669 0 1 HFAF COc1cccc(-c2ccc([C@@H]3[C@H](CO)N(C(=O)C4CC4)C34CN(C(C)=O)C4)cc2)c1 95796745 HQHSKBWLUMIXTE-XZOQPEGZSA-N 420.509 2.660 0 1 HFAF COc1cccc(NC(=O)N2CC3(C2)[C@@H](c2ccccc2)[C@@H](CO)N3C(=O)C2CC2)c1 95869153 KLAIXVDEDYYJPI-RTWAWAEBSA-N 421.497 2.678 0 1 HFAF O=C(Nc1ccccc1)N[C@@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95904847 WGZOZTWGDONNAT-DBVUQKKJSA-N 415.465 2.676 0 1 HFAF COC(=O)c1ccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2ccco2)cc1 100276090 UURRNQJKOHUFFC-QZTJIDSGSA-N 407.378 2.811 0 1 HFAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C1=C[C@@H]2CCC[C@@H]2N1 101280774 LLLZMXAUGGNSJN-DJPFJPOOSA-N 419.481 2.707 0 1 HFAF C=CC(=O)Nc1cccc(Sc2c(OC)nc(N3CCOCC3)nc2OC)c1 103254903 VFCBTNAYSQXMKK-UHFFFAOYSA-N 402.476 2.606 0 1 HFAF O=C(c1cccc(NS(=O)(=O)CC(F)(F)F)c1F)c1c[nH]c2ncncc12 113490236 NRXHTFQLPJYTDJ-UHFFFAOYSA-N 402.329 2.632 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4c(Cl)ncnc4[nH]3)cccc12 586941249 IAQQKUVQPMUQOW-UHFFFAOYSA-N 416.894 2.704 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N3CCN(C)CC3)nc2)N1 587769671 ZDBOIYPRVAKIHG-XIKOKIGWSA-N 420.330 2.754 0 1 HFAF COC(=O)[C@H](C)n1cccc1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962675460 XAWPGPGAIUNMFM-LEDSTXDGSA-N 407.470 2.958 0 1 HFAF CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)C4=Nc5ccccc5[C@@]4(O)CCN([C@H]2CC(C)=O)[C@@H]13 1857640040 JDTQVVZJQRDTST-LIUHBDBHSA-N 410.514 2.992 0 1 HFAF C[C@@H]1CCC[C@@H](O)CCCC=Cc2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1 2356822881 GGQQQXLRDPSYCR-OCCSQVGLSA-N 400.449 2.847 0 1 HFAF COCC(=O)N1CCC(Oc2ccc(C(=O)N(C)[C@@H](C)c3ccon3)cc2)CC1 12475042 RBLLDQKTGBLNIZ-HNNXBMFYSA-N 401.463 2.524 0 3 HFAF Cc1ccc(C)c(NC(=O)Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3ccccc32)c1 4906956 CKPMHIXEHZOSIJ-KRWDZBQOSA-N 407.470 2.598 0 1 HFAF COC(=O)/C=C/c1cc(OC)c2c(c1)[C@H](C(=O)OC)[C@H](c1ccc(O)c(OC)c1)O2 5837485 TUMXSJCAHHPAFR-XKVCFHCCSA-N 414.410 2.986 0 1 HFAF COc1cc(F)ccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1 13764559 ONPBIKNDHFIIGZ-UHFFFAOYSA-N 415.513 2.555 0 1 HFAF CCOC(=O)[C@]1(C)c2[nH]c3ccccc3c2CCN1C(=O)N[C@@H](C(=O)OC)C(C)C 16032416 NWEDVUIFUWYRJU-VGSWGCGISA-N 415.490 2.712 0 1 HFAF biogenic C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4ccc5ccccc5c4)cc3)C[C@H]12 26282955 WHBSGHHAHBXOLE-UJUVCNOISA-O 415.469 2.583 0 1 HFAF COc1cc(-c2nnc(S(=O)(=O)Cc3ccccc3F)o2)cc(OC)c1OC 28649047 IKGASUJAZURTIY-UHFFFAOYSA-N 408.407 2.875 0 1 HFAF Cc1ccc(S(=O)(=O)NCCN[C@]2(c3ccccc3)OC(=O)c3ccccc32)cc1 29329437 DAJOKVSLVAAJLL-HSZRJFAPSA-N 422.506 2.935 0 1 HFAF CC(C)S(=O)(=O)NC[C@@H](C)c1ccc(-n2cc(CO)c(C(F)(F)F)n2)cc1 58633608 JXMBLTBPIRRCAZ-GFCCVEGCSA-N 405.442 2.815 0 1 HFAF in-vitro O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2ccccc2O)CC1 64513644 UKKJAWDABGCVEC-UHFFFAOYSA-N 424.526 2.894 0 1 HFAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCCC(C)C)c2cc1OC 82130974 RJQVDQNYTQGXOK-HNNXBMFYSA-N 401.511 2.820 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1C(=O)O[C@@H](C)C(=O)c1ccccc1 104348771 NBLNBGWFTPQTBZ-RGNAGUPPSA-N 401.415 2.755 0 1 HFAF Cc1cnn(-c2ccc(C)nc2C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ncc(F)cn2)C3)c1 226041950 MTCZCONPQRILTI-SZMVWBNQSA-N 422.464 2.885 0 1 HFAF CCOC(=O)CCCC(=O)NC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573612 TUHMHCKBGIQFOL-PXNSSMCTSA-N 413.426 2.572 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(CN3CCCC3)OCC2=O)N1 587769933 ZRYWCTMHDRLNJV-BUXKBTBVSA-N 409.299 2.897 0 1 HFAF Cc1ccccc1-n1c(O)nnc1-c1cc(C(=O)N(C)C[C@@H]2CCCO2)c(O)cc1O 1772588412 NXIBPXVCVOYEMZ-AWEZNQCLSA-N 424.457 2.611 0 1 HFAF O=C(c1n[nH]c2c1CCN(C1COC1)C2)N1CCC(c2cccc(F)c2Cl)CC1 1772597953 XAOAHPTWAZHDLT-UHFFFAOYSA-N 418.900 2.979 0 1 HFAF C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)Cc1ccc(Cl)cc1)CC2 1772606677 YUHCFAHZFAQSKC-KGLIPLIRSA-N 403.914 2.622 0 1 HFAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(O)C(C)(C)CCC(=O)[C@]21C 2356406444 WRVBJIVZZAJHJM-VMKZJOOMSA-N 418.486 2.787 0 1 HFAF COc1ccc([C@@H]2[C@H](C(=O)N3CCOCC3)CC(=O)N2c2ccc(OC)cc2)cc1 4800104 KYXLHHSTHPUPSW-IFMALSPDSA-N 410.470 2.657 0 3 HFAF COc1ccc(CN2C(=O)CC[C@@]2(C)c2nnnn2Cc2ccccc2)cc1OC 199214027 WDGDNXMOSFEAOW-QFIPXVFZSA-N 407.474 2.776 0 3 HFAF CCCCNS(=O)(=O)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NCCCC(C)C 26647613 DXPCCBQTUUWERI-PWRODBHTSA-N 420.660 2.793 0 1 HFAF CCOC(=O)CN(C(C)=O)c1nc2ccnc(-c3cccc(C(F)(F)F)c3)n2n1 28242065 DBQQJECZBWXJGN-UHFFFAOYSA-N 407.352 2.726 0 1 HFAF O=C(N[C@H]1Cc2ccccc2N(CCCO)C1=O)c1cc2cc(Cl)sc2[nH]1 28818319 MPSSPROHBINMSR-AWEZNQCLSA-N 403.891 2.953 0 1 HFAF COc1ccc(CN(C)/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O 40952322 HXHDANBBZJXJAF-GDNBJRDFSA-N 417.259 2.906 0 1 HFAF CNCC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 63539716 BGYVWFZMYBWCNY-UHFFFAOYSA-N 413.913 2.732 0 1 HFAF O=C(O)CCN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O 72105024 PYELMOFQPMMHKM-UHFFFAOYSA-N 407.470 2.836 0 1 HFAF CC(C)c1ccc(NC(=O)c2cncnc2)c(N2CCN(c3cnccn3)CC2)c1 84633891 HVYUEZDJJCLUKA-UHFFFAOYSA-N 403.490 2.969 0 1 HFAF C[C@@H](C(=O)NCc1cc(C(C)(C)C)nn1C)c1ccc(NS(C)(=O)=O)c(F)c1 113487781 BTNVIUSDNGHALT-GFCCVEGCSA-N 410.515 2.648 0 1 HFAF C[C@@H]1Cc2c(ccc(F)c2F)N1C(=O)Cc1nc(N2CCOCC2)c(F)c(=S)[nH]1 147143731 GZDNQFWFASUDHW-SNVBAGLBSA-N 424.448 2.913 0 1 HFAF O=C(C[C@@H]1CCOC1)N1CCC(CCCCNC(=O)N2Cc3ccncc3C2)CC1 165784697 UPKWMQLSHDWUNY-IBGZPJMESA-N 414.550 2.942 0 1 HFAF C[C@@H]1CCC/C=C\[C@@H]2O[C@H](C[C@@H](O)C/C=C\C=C/[C@@H](O)C/C=C\C=C/C(=O)O1)[C@H]2O 169356691 YWWAYEWLZVNRNN-JLGIATFRSA-N 418.530 2.903 0 1 HFAF CNS(=O)(=O)c1ccc(CCc2nc3cc(Br)c(C)nc3[nH]2)cc1 586947134 UIFVECZUYILZRD-UHFFFAOYSA-N 409.309 2.722 0 1 HFAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3C3(CCN(c4cnccn4)CC3)N12 962674258 VYIJTBFQDDTEKG-QHCPKHFHSA-N 403.486 2.619 0 1 HFAF COc1ccc2c(c1)c(/C=C1\C[C@@](CO)(COC(=O)C(C)(C)C)OC1=O)cn2C 1857745601 NPSIUNUHCPZEFG-NGANZDCNSA-N 401.459 2.838 0 1 HFAF CC(C)(O)[C@H](O)C=C[C@](C)(O)[C@@H]1CC[C@@](C)(O)[C@H](OC(=O)C=Cc2ccccc2)C1 2356634288 DRYXTBFDXUXKCP-DQERWOJASA-N 418.530 2.602 0 1 HFAF COc1ccc(S(=O)(=O)NC[C@@H]2Cn3c(-c4ccc(F)cc4)cnc3CO2)cc1 2356648178 QCZUQMRCYQWRAD-QGZVFWFLSA-N 417.462 2.575 0 1 HFAF OC[C@@H]1[C@H](O)C[C@H](NC2CCC(F)(F)CC2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356651459 OHRSPNZXNACJCT-FUMNGEBKSA-N 418.488 2.607 0 1 HFAF COCCOc1ccc(C(=O)N[C@@H]2CN(CC3CCCCC3)CCC[C@@H]2O)cc1 2356834102 JZKWERWIPGGKIC-YADHBBJMSA-N 404.551 2.847 0 1 HFAF CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO 13657299 MOIHRLNBDRVGHM-JCEJCQQGSA-N 413.470 2.821 0 3 HFAF COc1nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)nc2c1CCO2 13756061 OQVTWUJKWGKZHT-GOSISDBHSA-N 422.437 2.842 0 1 HFAF CN1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cccs3)c2=O)CC1 25230880 BJVUBAXNCPPWCH-CVEARBPZSA-N 412.559 2.675 0 1 HFAF biogenic C[C@]12CCC(=O)C=C1CC[C@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCNCC1 40466967 GJTROIMIHOJIPQ-NZOQOVMFSA-N 412.574 2.644 0 1 HFAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 40897355 PHYNPPKGIMSOMR-UHFFFAOYSA-N 407.469 2.721 0 1 HFAF O=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F 43207320 BDZQIZJQADZWHE-UHFFFAOYSA-N 421.429 2.846 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 82191174 PXWCFOMFIUCOFP-UZODDGQASA-N 422.525 2.989 0 1 HFAF Cc1ncsc1CCn1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@H](C)CN2 82210890 KZEWUAPITKEKKU-LLVKDONJSA-N 403.533 2.678 0 1 HFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C 95701479 GXGOFMFIUNYHNH-CBGDNZLLSA-N 422.591 2.974 0 1 HFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C 95711090 XAOCIXPYQVKKOC-STXHMFSFSA-N 401.482 2.669 0 1 HFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O2 95712854 TVGOSNOHOGGIBP-VWKPWSFCSA-N 413.518 2.539 0 1 HFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1 95716837 DRYIZASVXTYFJQ-CKJXQJPGSA-N 413.518 2.539 0 1 HFAF COCCc1nc([C@H]2CCCO2)c(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)s1 103247058 OVVKSNLMLNTODV-CMXFWFIGSA-N 406.548 2.853 0 1 HFAF Cn1cc(-c2cc(OC[C@@H](O)CO)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144894119 CEAFWNBEZRZHCD-RNODOKPDSA-N 420.387 2.598 0 1 HFAF O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OCC2C[C@H]3C[C@@H]3C2)cc1F 261093183 DWDKHLLQQPTRGJ-RYUDHWBXSA-N 402.875 2.584 0 1 HFAF CC[C@H](C)[C@@H](C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NC(C)C)cs2)C1)N(C)C 473149157 IGAUSBJRGBDGDA-DIECFANBSA-N 410.584 2.594 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2c1 587091991 KHBHHEWUNAILDW-SNVBAGLBSA-N 406.430 2.723 0 1 HFAF CS(=O)(=O)c1ccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1 587148634 JCZZRKJMBBSEMV-GFCCVEGCSA-N 405.426 2.761 0 1 HFAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(C5COC5)C[C@H]43)n(C3CC3)n2)cc1C(F)(F)F 653668769 CMOINDSAYHUONO-UOIKSKOESA-N 405.424 2.925 0 1 HFAF O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc2C1 5066928 ZVVNHGCZSHVFOA-HXUWFJFHSA-N 421.522 2.973 0 3 HFAF aggregator COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CC=C(c4ncccn4)CC3)CN(C)[C@@H]1C2 28950418 DVMFXFNOCDQDLS-KCZVDYSFSA-N 418.541 2.836 0 1 HFAF Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1-c1ccccc1 58568605 KDGPFASOCRGLCV-UHFFFAOYSA-N 406.461 2.961 0 1 HFAF CC[C@H](Cn1cc(Cl)cn1)n1cnc2cc3c(cc2c1=O)O[C@H]1CCCN1C3=O 72128508 VBIWGZQYZLTTCS-ACJLOTCBSA-N 413.865 2.852 0 1 HFAF CC(=O)N1CCN(C(=O)c2cnc(N3C[C@H](C)C[C@@H](C)C3)nc2-c2ccccc2)CC1 82133283 UIDOIHRNJQLIAO-QZTJIDSGSA-N 421.545 2.930 0 1 HFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1)NCC1CCCCC1 95677798 PGYGWAGYUXBZHY-ZCNNSNEGSA-N 419.497 2.718 0 1 HFAF CC(C)(C)COCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 143062700 DFIYXVFBAYHFHF-SFHVURJKSA-N 414.502 2.823 0 1 HFAF O=c1n(Cc2ccc(CNC[C@@H]3CCc4ccccc4O3)cc2)c(O)c2n1CCC2 169725375 ANLXKXZPJFWNAG-FQEVSTJZSA-N 405.498 2.833 0 1 HFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4nc(Cl)c[nH]c-4n3)c2)o1 586923851 YNNLIWRBLYGPRL-UHFFFAOYSA-N 404.839 2.544 0 1 HFAF COC(=O)c1cccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c12 587024273 SFXWDMLXPISHJO-UHFFFAOYSA-N 408.443 2.834 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2c1 587250666 VXGYIUGSESSBAF-UHFFFAOYSA-N 402.476 2.518 0 1 HFAF CN(c1ccc(-c2csc(-c3ccnc(-n4cncn4)c3)n2)cc1)S(C)(=O)=O 587924008 YLJOODCLGWCJCX-UHFFFAOYSA-N 412.500 2.849 0 1 HFAF O=C(NCCc1ccccc1)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3 618005094 WHNMEBOWQXNHHQ-CTVDGRRTSA-N 422.912 2.981 0 1 HFAF Cc1cccc(C)c1NC[C@@H](O)CN1CCN(c2cccc3c2CCC(=O)N3)CC1 1857580700 KOPXNTZLLLJVAM-LJQANCHMSA-N 408.546 2.783 0 1 HFAF CCCc1cc(N2CCC[C@@H](C(=O)Nc3ccc(OC)cc3OC)C2)n2ncnc2n1 4388745 GEJCMSIRBLWCCA-OAHLLOKOSA-N 424.505 2.949 0 3 HFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cnccn2)C1 4546901 SDRGBTCBYWBRRC-QSFXBCCZSA-N 414.481 2.893 0 1 HFAF CCC(=O)NC(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)(C(=O)O)C(=O)O 40584994 CSCNBCRFGMDUPO-UHFFFAOYSA-N 410.426 2.724 0 1 HFAF COc1ccc(C(=O)c2ccc(N3CCN(c4ccccn4)CC3)c(N)c2)c(O)c1 40950084 UINJHMIKHXGXMI-UHFFFAOYSA-N 404.470 2.936 0 1 HFAF C[C@@H]1CN(Cc2ccc(F)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1 95572326 GGDJPBJMQBKBTC-AUUYWEPGSA-N 411.481 2.846 0 1 HFAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1 95874938 DQONZGXXCUBKLF-YTFSRNRJSA-N 414.571 2.846 0 1 HFAF O=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1 95900887 BVUMLAQBIXIYMI-ODZKNYGOSA-N 404.463 2.610 0 1 HFAF COCC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccc(OC)cc4)cc3)[C@@H]2C1 100122209 DBAXGKQCDLOEIZ-SONWIMMPSA-N 424.541 2.760 0 1 HFAF O=C(c1ccc(F)cc1)N1CCN2C(=O)c3cc[n+]([O-])cc3[C@@]12c1ccc(Cl)cc1 140911820 XCMNIDOWDVFSGT-QFIPXVFZSA-N 423.831 2.925 0 1 HFAF CCS(=O)(=O)N[C@H]1CCc2c(-c3cc4c(cc3F)N(C)C(=O)CC4)cncc21 205005699 ZXBMXHVGJUPJTE-SFHVURJKSA-N 403.479 2.723 0 1 HFAF O=C(Nc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1)c1ccnnc1 219744525 ZIZBAZJEZAGFJH-OAQYLSRUSA-N 404.470 2.527 0 1 HFAF O=C(N[C@@H](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)O)OCc1ccccc1 587203075 NDXPWGSTUSLITM-ZDUSSCGKSA-N 408.336 2.899 0 1 HFAF COC(=O)C[C@@]1(CCNC(=O)OC(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429156 OALDUNCRHFYIRR-SPLOXXLWSA-N 405.447 2.659 0 1 HFAF CCOC(=O)c1cnn(-c2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cn2)c1 587430359 DOQCDMLELHDTHO-IIBYNOLFSA-N 405.410 2.941 0 1 HFAF COc1cc2c3c(c1)O[C@@](CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)[C@@H](C2)C3=O 587449702 RBHVYDQHYFPIGM-KKSFZXQISA-N 416.451 2.606 0 1 HFAF O=C(NCCCCN1C(=O)c2ccccc2C1=O)c1coc(-c2ccccc2O)n1 653754310 IKWHJKLDBOYEPL-UHFFFAOYSA-N 405.410 2.853 0 1 HFAF O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCC[C@@H]1c1nccs1 1772628295 ZMTPEIQAERZMKN-QGZVFWFLSA-N 414.535 2.839 0 1 HFAF CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC=C3C2)c1 2356843956 NRASTTIBHXPMEX-ICSRJNTNSA-N 414.502 2.700 0 1 HFAF Cc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCN(C)CC3)[C@H](O)[C@@H]1[C@@H]2C 2356866576 WFVUWTNDBYLXCG-MQMAVFMJSA-N 405.608 2.915 0 1 HFAF CCn1ccnc1CNC(=O)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12429827 GREGXHUAETYZBN-OAHLLOKOSA-N 408.424 2.977 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cccc3ccccc23)C1 61898390 WEJBPXODEQQQHS-NRFANRHFSA-N 402.516 2.938 0 3 HFAF CC[C@@H](C)NC(=O)c1sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c2c1C 2922502 WKKIQAAXCMPMIQ-CHWSQXEVSA-N 404.536 2.696 0 1 HFAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 5069856 AFBROXAAKQYLPY-GOSISDBHSA-N 421.538 2.733 0 1 HFAF Cc1noc(C)c1Cn1cc(NC(=O)c2scc(S(C)(=O)=O)c2Cl)cn1 6417829 BOEDEYZBMLWUJW-UHFFFAOYSA-N 414.896 2.907 0 1 HFAF O=C(CCc1ccc(F)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 7284061 MWBYPHPGPXKCDV-SFQUDFHCSA-N 402.491 2.903 0 1 HFAF C/C=C(\C)C(=O)N1CCc2c(cnc(C)c2CNS(=O)(=O)Cc2ccccc2)C1 12078344 YOJZPTBCWIJYTL-AYSLTRBKSA-N 413.543 2.861 0 1 HFAF COc1ccccc1S(=O)(=O)c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)cc1 13760157 LGRLMPIDAKSZDI-INIZCTEOSA-N 403.378 2.780 0 1 HFAF CN(C)C(=O)c1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1 13797424 YZZGIFYOGPXJKP-UHFFFAOYSA-N 418.457 2.936 0 1 HFAF COC(=O)[C@@H]1N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21 28764245 XUHFWCDSFPXZOX-VVLHAWIVSA-N 419.264 2.985 0 1 HFAF NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)c3c2ncn2nc(S)nc32)cc1 29132196 FNQFVZRIQAOJCD-UHFFFAOYSA-N 422.495 2.671 0 1 HFAF O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1 84704934 YKMMIZDDGKTHST-UHFFFAOYSA-N 424.476 2.921 0 1 HFAF COc1ccc(C[C@@H]2CCn3cc(nn3)COC[C@@H](Cc3ccccc3)NC2=O)cc1 95663081 DGLSYQHHAPLUOV-LEWJYISDSA-N 420.513 2.793 0 1 HFAF O=C(Nc1ccccc1N1CCNCC1)c1csc(-n2nnc3ccccc32)n1 96269618 GYHNRCKMLHUURF-UHFFFAOYSA-N 405.487 2.539 0 1 HFAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCCO)c31)[C@H]1CC[C@H](C2)N1 100633151 HEXOVKAUKMTFBJ-RDTXWAMCSA-N 412.511 2.731 0 1 HFAF COCCn1c(=O)nc(-c2ccc(NC(=O)CN(C)C)cc2)c2oc3ccccc3c21 103135385 CBDNOJTXNUFYMM-UHFFFAOYSA-N 420.469 2.956 0 1 HFAF C[C@@H]1CC[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O 103237844 RUBLIKRGQGISNL-QVCQCSCRSA-N 401.503 2.513 0 1 HFAF CC[C@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](C[C@H](O)CC)CC[C@@H](O)[C@@H](C)C(=O)O1 136989629 LCVDIZRTXONOQH-PVVXXXPESA-N 414.539 2.746 0 1 HFAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnc2cnc(N3CC[C@@H](F)C3)nc12 148195147 SSVZZXHRPGVZLR-CQSZACIVSA-N 407.453 2.912 0 1 HFAF COCCOc1ccc([C@@H](C)NC(=O)n2sc3ncccc3c2=O)cc1OC 169711349 JKYHGSIBUKOQJC-GFCCVEGCSA-N 403.460 2.811 0 1 HFAF Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 586892986 UBPRLCLLOYTARR-QRWLVFNGSA-N 415.515 2.729 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CNS(=O)(=O)c3ccsc32)N1 587845663 RNTNURDJRQQZTH-VXJOIVPMSA-N 417.325 2.719 0 1 HFAF NS(=O)(=O)c1ccc2c(c1)[C@@]1(CCC2)c2c(Cl)ccc3c2CCN1[C@@H]3C(=O)O 962577102 VPFMUMSNICIWOJ-ICSRJNTNSA-N 418.902 2.565 0 1 HFAF CC1(C)C[C@@H]2OC(=O)[C@H](Cc3ccccc3)N=C2[C@]23C(=O)O[C@@H]4OCC(=CC[C@H]12)[C@H]43 2356722833 RBSOENWVDSWYOE-FETFPFRCSA-N 407.466 2.856 0 1 HFAF CC1CCN(CCCNC(=O)CN2CCN(Cc3ccc(Cl)cc3)C2=O)CC1 4931284 AWDQLAZEVFJFJQ-UHFFFAOYSA-N 406.958 2.816 0 3 HFAF COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2)cc1OC 600719 XRQNFWDZTCXAMI-UHFFFAOYSA-N 408.520 2.629 0 1 HFAF Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1Cc1cccc2ccccc12 605279 MSNSVWMURXYFQD-UHFFFAOYSA-N 415.497 2.963 0 1 HFAF CC(C)CC(=O)[C@H]1CCCN(C(=O)[C@H]2CC(Cc3ccc4c(c3)OCO4)=NO2)C1 11840674 PLOIDCYSIKCPMZ-HRAATJIYSA-N 400.475 2.957 0 1 HFAF Nc1ccncc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 13760424 XFUBOVYBCDSIHJ-UHFFFAOYSA-N 410.547 2.606 0 1 HFAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC[C@@H](C)O)c2cc1OC 82129797 HIZOYWDTESDEAL-MRXNPFEDSA-N 423.517 2.766 0 1 HFAF Cc1cc2cnn(CCO)c2cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1 116986011 GARXFKOAJYYJSB-KRWDZBQOSA-N 408.433 2.602 0 1 HFAF Cn1cc(-c2cc(OC(CO)CO)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144913377 UQDRVFSVGDQUKL-FQEVSTJZSA-N 420.387 2.598 0 1 HFAF O=c1[nH]c(Cc2cc(Cl)ccc2-n2cccn2)nc2c1cnn2C1CCOCC1 169699899 JVCRASCWWMFLBH-UHFFFAOYSA-N 410.865 2.901 0 1 HFAF COC(=O)c1cc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2cn1 587185853 OPKYHXLWULQNHD-LLVKDONJSA-N 422.226 2.592 0 1 HFAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 587258502 LPTBIUFYPHGGDY-INIZCTEOSA-N 423.498 2.782 0 1 HFAF NCc1cc(OCc2cccc(C(=O)N3CCc4c([nH]c5ncccc45)C3)c2)ncn1 1857600431 SLCOVCBHYSMJSI-UHFFFAOYSA-N 414.469 2.589 0 1 HFAF COC(=O)C1=C(C)N=C(C)C(=C(O)OC)[C@H]1C(=O)O[C@H](C)C(=O)c1ccccc1 1857626946 NBLNBGWFTPQTBZ-CXAGYDPISA-N 401.415 2.755 0 1 HFAF C[C@@]1(C(=O)NCCc2ccccc2)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1 61904539 IIURFISNSISIHH-DEOSSOPVSA-N 401.466 2.900 0 3 HFAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758531 ZFWSFHDQWYZUED-ICSRJNTNSA-N 416.518 2.789 0 1 HFAF CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 760315 VTWJFGDOCPBMRG-NVXWUHKLSA-N 405.564 2.976 0 1 HFAF COc1cc2[nH]c([S@](=O)Cc3nccc(OC)c3OC)nc2cc1OC(F)F 13452118 BQVXGSRXVUXJPR-NDEPHWFRSA-N 413.402 2.893 0 1 HFAF COc1cc(OC)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1 13860785 PXPRYTKMANVQTH-UHFFFAOYSA-N 411.439 2.699 0 1 HFAF COc1cc2oc(-c3cc(O)c(OC)c(OC)c3)c(OC)c(=O)c2c(OC)c1O 15271639 PUQUTQSJJJMRPS-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic CO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@@H]3CC[C@@](C)(OC(C)=O)[C@H]4[C@H](C[C@@]1(C)O)O[C@H]2[C@@H]34 38249817 BFRZTCFDEPTFFN-BKQXXILRSA-N 424.534 2.620 0 1 HFAF O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 40394317 FSACXLQYORFFJK-QFIPXVFZSA-N 421.497 2.540 0 1 HFAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C 53298178 LBKSCCKSZTUSFX-QHCPKHFHSA-N 406.438 2.787 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82213140 RSYMPSJWQROMIJ-NVXNTROTSA-N 406.567 2.939 0 1 HFAF CCOC(=O)[C@H]1C(COC(=O)c2ncc(Cl)c(Cl)c2Cl)=NC(=O)N[C@@H]1C 169691822 KBPSLUOZGOXVMZ-HZGVNTEJSA-N 422.652 2.931 0 1 HFAF COc1cc(C#N)ccc1N1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21 220250415 KTTGQIQYWNVMGC-UHFFFAOYSA-N 423.454 2.688 0 1 HFAF CN(C)CCOc1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1 587008721 NMZBAHVHMRGKAQ-UHFFFAOYSA-N 401.268 2.976 0 1 HFAF CCOC(=O)c1scnc1[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962976669 NSQCCXAECBELCW-JOYOIKCWSA-N 402.806 2.940 0 1 HFAF COC(=O)C[C@@H]1C(=O)N(C2CC2)C=C[C@@]12c1cccc(Br)c1CCN2C 963289921 RTONYHMUQTXKPT-OXQOHEQNSA-N 419.319 2.830 0 1 HFAF COC(=O)C[C@@]1(c2ccc(C(=O)OC)cc2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963631279 CQQVAMSAEZAFSE-PSLXWICFSA-N 413.470 2.831 0 1 HFAF CSCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12 2356867453 WRYJBSGACXCXQR-FPOVZHCZSA-N 421.522 2.871 0 1 HFAF CCCCN(CC)CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2 6839753 JCEUFOXCDQVXJF-UHFFFAOYSA-N 418.563 2.616 0 1 HFAF Cc1cc(I)c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)c1 13444473 JJQSAOKOKMOWPQ-UHFFFAOYSA-N 410.215 2.863 0 1 HFAF O=C(NCc1nnc2n1CCN(Cc1cc(F)cc(F)c1)CC2)c1cccc(F)c1 19839471 NEBHKVKMMWSJTF-UHFFFAOYSA-N 415.419 2.684 0 1 HFAF Cc1ccc(C)c(COc2ccc(C)nc2NC(P(=O)(O)O)P(=O)(O)O)c1 33818247 VRNLNPMWYDLJLP-UHFFFAOYSA-N 416.307 2.637 0 1 HFAF Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1 40915352 KCRUDDASSAEKRZ-AGHHOFFYSA-N 420.575 2.961 0 1 HFAF CCOC(=O)C1=NO[C@@H](c2ccc(N3CCN(C(=O)OCC(C)C)CC3)cc2)C1 40918061 PCFHYMJNQRWJOS-LJQANCHMSA-N 403.479 2.982 0 1 HFAF C[C@@H]1CC[C@H]2[C@@](C)(COC=O)[C@@H](OC=O)CC[C@@]2(C)[C@]12CC[C@]1(COC(=O)C1)O2 82077786 DMAUEZXPKXXMOS-MZFQVPLLSA-N 408.491 2.788 0 1 HFAF O=C([C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1)N1CCNCC1 82085398 YEIGORSHZWNSIU-HXUWFJFHSA-N 404.470 2.531 0 1 HFAF CC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4n3)[C@H](C)CNC5=O)cnc21 117711894 MOAVQHGMQJPAOO-GFCCVEGCSA-N 403.446 2.919 0 1 HFAF O=C(NCc1cc2ccccc2[nH]1)N1CCc2cnc(NC3CCOCC3)nc2C1 202129984 OCGBQTYNLPSKET-UHFFFAOYSA-N 406.490 2.817 0 1 HFAF N#CC1(NC(=O)[C@@H]2Cc3ccc(cc3)OC/C=C/COc3ccccc3C(=O)N2)CC1 205144422 BXLRKKYYFVSXCF-YADGQWAMSA-N 417.465 2.527 0 1 HFAF O=C(c1ccc(N2CCOCC2)nc1)c1c(CO)oc2cc(Br)cnc12 587275620 FFVJYXNSKBHTGB-UHFFFAOYSA-N 418.247 2.545 0 1 HFAF CC[C@@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587450067 RLSYYOOFZODLLZ-IIBYNOLFSA-N 418.515 2.606 0 1 HFAF O=C(O)c1cc2c(cc1C(=O)O)[C@]1(NCCc3ccc(O)cc31)c1ccccc1C2=O 963340004 DTKWXPIQKMSSMT-DEOSSOPVSA-N 415.401 2.771 0 1 HFAF C[C@@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1 36388159 OOCRIJFZUQRVCB-QGZVFWFLSA-N 403.486 2.863 0 3 HFAF COc1ccc(OC)c(CN2C(=O)CSC[C@]2(C)c2nnnn2C2CCCC2)c1 203465359 JTGLDOBEMDTYBS-HXUWFJFHSA-N 417.535 2.796 0 3 HFAF CCN(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1OC 13493909 VETCZJKUAKLERV-GOSISDBHSA-N 420.513 2.985 0 1 HFAF COc1cccc(OC)c1OC(=O)[C@@H](CC(=O)N1CCCCC1)N1CCCCC1 40465131 VYPLSAWIRKLETH-QGZVFWFLSA-N 404.507 2.866 0 1 HFAF COc1ccc2c(c1)cc(CNS(=O)(=O)c1cc3ccccc3o1)n2CC(=O)O 58633685 WZHKFPDZEVEAJG-UHFFFAOYSA-N 414.439 2.959 0 1 HFAF in-vitro CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NC)ncn2)c1F 84712314 HYUUFSNRHUEFLM-UHFFFAOYSA-N 400.411 2.592 0 1 HFAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95892260 NZAUZBATINCGFL-SUMDDJOVSA-N 416.474 2.671 0 1 HFAF CC(=O)O[C@H]1CCC(C)(C)[C@@H](C(=O)O)[C@@]12COC(=O)[C@@]13C[C@@H](CC[C@H]12)[C@H](C)C3=O 95913445 NDVGKUAYWRDOLB-NUHZLCRCSA-N 406.475 2.604 0 1 HFAF biogenic,in-vitro O=C(c1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1)N1CCN(CCO)CC1 586908070 QDSKSHCNTYYSHU-UHFFFAOYSA-N 418.497 2.844 0 1 HFAF O=S(=O)(NCc1nc2cncc(Cl)c2[nH]1)c1ccc(Br)s1 586942995 UPQFLYSCDKCZAO-UHFFFAOYSA-N 407.702 2.914 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c12 587075874 LSULSDFLDIYSRI-UHFFFAOYSA-N 402.867 2.714 0 1 HFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 587228515 NFQGWKCAGCLMAP-UHFFFAOYSA-N 408.340 2.822 0 1 HFAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5CC[C@@H]5N)[nH]c4c3)cc2)CC1 587247028 SOTQHEILXLPRPY-PMACEKPBSA-N 418.545 2.767 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=C(CN1CCCC1)OCC2=O 587595599 PDWJHDIHMQAGOK-NZQKXSOJSA-N 407.422 2.672 0 1 HFAF O=S(=O)(c1ccccc1-n1nc2cc1Oc1ccc(F)cc1-2)N1CCOCC1 587876699 WDIWBSWZFZXFPW-UHFFFAOYSA-N 401.419 2.805 0 1 HFAF C[C@@H]1CCCN1c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1 653671298 XTJLDEZGJQNOEW-XBFCOCLRSA-N 418.448 2.688 0 1 HFAF C[C@H]1CO[C@@H](c2ccc(=N)[nH]c2)CN1C[C@@H]1C[C@H]1CNC(=O)c1cc2ccccc2[nH]1 1857556895 QKMCUEOKZNEZFG-SXTKRDDTSA-N 419.529 2.803 0 1 HFAF Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc(O)c2c(n1)CC(C)(C)C2 1857576935 YECYHZNURYLXNB-UHFFFAOYSA-N 403.433 2.672 0 1 HFAF CC1(C)CN(C(=O)NCc2ccccc2)C[C@H]2CN(C(=O)Cc3ccccc3)CCN21 2356321363 JMMAJWCPMYLHJH-JOCHJYFZSA-N 420.557 2.746 0 1 HFAF O=C(NCc1cccnc1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccc(F)cc2)nn1 2356823643 GNBAKWASWREXJD-SESVDKBCSA-N 420.492 2.506 0 1 HFAF C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1 5068186 ZOCVRUICZCXAIR-BBRMVZONSA-N 416.528 2.722 0 3 HFAF CCCCCCNC(=O)[C@H]1CSCCS(=O)(=O)N1Cc1ccc(F)cc1 96020313 FKRCGVIWVAFAEY-QGZVFWFLSA-N 402.557 2.769 0 3 HFAF CCN(C(=O)[C@@H]1CCC=C1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(OC)c1 13493944 FFHJFWSSUJWFKR-OAQYLSRUSA-N 420.513 2.985 0 1 HFAF Nc1nc(NC[C@H]2CCCN2Cc2ccc(Cl)o2)nc2nc(-c3ccco3)nn12 13612539 OVXMBPFNWCSOMP-LLVKDONJSA-N 414.857 2.684 0 1 HFAF N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1 26281721 VTMNQCDKDGOLDD-OWOJBTEDSA-N 414.465 2.885 0 1 HFAF O=C(Cc1cccnc1)N1CC[C@H]2N=Cc3c(nn(-c4ccc(Cl)cc4)c3O)[C@@H]2C1 27082909 FBBGZDOIPFFHLI-RTBURBONSA-N 421.888 2.986 0 1 HFAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1ccccc1 28768612 HYOHKXGCEWCBKE-GSCXFELJSA-N 404.503 2.630 0 1 HFAF COC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 33821514 LHCNZPLAATYYPI-SLFFLAALSA-N 408.539 2.866 0 1 HFAF in-vivo CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2cc(F)ccc2CN1 58569482 XVAYRHMEOGCOQX-NRFANRHFSA-N 423.492 2.809 0 1 HFAF CSCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82220079 YVHAAYAHCOQCCT-HKUYNNGSSA-N 420.579 2.526 0 1 HFAF NCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CCNCC1 84688807 GDMUNCVNIGIONQ-UHFFFAOYSA-N 405.502 2.554 0 1 HFAF COC1=C(c2cccc(F)c2)C(=O)O[C@H]1[C@@H](O)c1ccc(N2CCOCC2)c(F)c1 95594497 ZZRYEVFXQBBSJU-FPOVZHCZSA-N 417.408 2.818 0 1 HFAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95894396 PANARSZMCJQOBV-LQWHRVPQSA-N 418.415 2.884 0 1 HFAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCN(Cc3ccccc3)CC1)=N2 101803651 LKNZGUXYICNOJG-LJAQVGFWSA-N 414.531 2.979 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2[C@@H](C1)CN2c1nccc(-c2ccccc2)n1 116826102 UIAYSTIWMICWGB-PGRDOPGGSA-N 423.480 2.685 0 1 HFAF OCC(CO)c1noc(-c2cc(F)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)n1 144936688 ZTGUEDVGPUIKDO-SFHVURJKSA-N 410.323 2.723 0 1 HFAF CC(C)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 149144587 SIAMUZKKFKRSAU-UHFFFAOYSA-N 412.509 2.545 0 1 HFAF Cc1nn(C)cc1C(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707929 DGPSZMOOXBWHTN-UHFFFAOYSA-N 403.446 2.932 0 1 HFAF Cc1ccc([C@H](Nc2c(Nc3cccc([C@H](C)O)c3O)c(=O)c2=O)C2(C)COC2)o1 207335406 QIVRDQOBLZBYIE-QKVFXAPYSA-N 412.442 2.876 0 1 HFAF O=C(O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C\[C@H](O)COc1ccc(F)cc1 261087595 CVJGVCBPOYDYKS-FJDULNOXSA-N 408.466 2.681 0 1 HFAF in-vitro O=C(NCCN1CC[C@H](n2c(=O)[nH]c3ccccc32)[C@@H](F)C1)c1ccc(F)c(F)c1 299819582 AQTISJBZVLTTCT-WMZOPIPTSA-N 418.419 2.623 0 1 HFAF COc1cc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)nn1-c1ccccc1F 587156881 VGLCLCVEPCWCCP-UHFFFAOYSA-N 415.450 2.814 0 1 HFAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C(=O)OCC)[C@H]1CCS(=O)(=O)C1)CC2=O 587494811 YUEUCNGMUIUYBB-NVMYHKGLSA-N 424.515 2.683 0 1 HFAF CCOC(=O)[C@@]1(c2csc(N)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587614368 SEALTIJAUKDZHS-QRWLVFNGSA-N 412.423 2.851 0 1 HFAF NCCCCC(=O)Nc1ccc2nc(N3CCNCC3)nc(-c3ccccc3)c2c1 653727808 IJJGERXYADEIQJ-UHFFFAOYSA-N 404.518 2.774 0 1 HFAF C[C@@]1(c2ccc(-n3ccnc3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857560667 HLQHZJPZNHSUQD-NRFANRHFSA-N 410.380 2.800 0 1 HFAF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)N(CCO)CC2 1857750096 IJBQESKMXJWZBZ-NRFANRHFSA-N 403.475 2.669 0 1 HFAF C[C@H](CCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356753468 AHNZPQNYGMNACV-QRHIZYOOSA-N 405.447 2.849 0 1 HFAF COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O 2356775739 AHXPKSKSYBVQBI-RYRKJORJSA-N 420.458 2.657 0 1 HFAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccccc4)n3)CO[C@H]12 2356839427 LUHQKTIVKUNPRR-VURPSTOHSA-N 422.510 2.511 0 1 HFAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1cc(CC2CCCCC2)nn1 2356852689 QSMLPIOKYOVWFY-QCFAMHMHSA-N 416.547 2.529 0 1 HFAF CN(C(=O)CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)C1CCCCC1 6893361 LIMSVVMVDDFWLW-UHFFFAOYSA-N 414.911 2.626 0 3 HFAF CN1[C@H](Cc2ccccc2)COc2cccc(N3CCSCC3)c2S1(=O)=O 96020523 WKINJRCYERPZIV-QGZVFWFLSA-N 404.557 2.864 0 3 HFAF COCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CC[C@@H](O)C1 199271035 LUBBRAYHJTWYQN-QFBILLFUSA-N 405.539 2.850 0 3 HFAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1 4205433 ACJAGOOECCNMRR-TZIWHRDSSA-N 413.905 2.880 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(Cl)nccc12 28826964 LXWTXPDNOXWULE-CYBMUJFWSA-N 418.906 2.752 0 1 HFAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCC2=C(C1)[C@@H](O)CCS2 49035543 ZOFNMEBAUMKRDE-SFHVURJKSA-N 413.499 2.579 0 1 HFAF CCCN(CC)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 49124624 OHYNPZLGAUPNPP-SFHVURJKSA-N 416.493 2.796 0 1 HFAF O=C(C[C@@H]1CCNC1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177836 YKRPNJBYSIGQJA-YOEHRIQHSA-N 420.521 2.611 0 1 HFAF COc1ncncc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1 103249672 ZLVZNPRGPNGYIO-GFCCVEGCSA-N 407.409 2.989 0 1 HFAF C[C@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 103257207 VTPWDZUDVNYYBU-NZTPSJBJSA-N 416.521 2.719 0 1 HFAF Cc1ccc(N2CCN(C[C@@H](O)COc3cc(=O)oc4ccccc34)CC2)c(C)c1 299837550 RGEKHBODRSCGNZ-LJQANCHMSA-N 408.498 2.972 0 1 HFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)s2)cs1 299882484 PUXYEWBZLKDJBQ-WZRBSPASSA-N 413.952 2.760 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3c(O)ncnc3[nH]1)C(=O)OC2 586916232 XCMRQFKLFNJCJD-ONNFQVAWSA-N 410.430 2.873 0 1 HFAF O=C(c1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1)N1CCN(CCO)CC1 587163550 RGIZGPONHOGZPU-MOPGFXCFSA-N 408.477 2.723 0 1 HFAF CC(C)(C)OC(=O)N(Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C[C@@H]1CCCO1 587197134 JOPZQTCMNCNMHE-LBPRGKRZSA-N 411.480 2.726 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3c2cnc(O)c3C(N)=O)N1 587744954 DQCUAPWITPUMDH-UGZDLDLSSA-N 420.282 2.902 0 1 HFAF NC(=O)CN1C=C(C(=O)O)[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc21 963100489 BGJHARONDMSMGF-FQEVSTJZSA-N 418.280 2.657 0 1 HFAF COc1cc(C=C2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)c(OC)c2c1OCO2 2356503777 SLCHSELEGNFUPF-AWEZNQCLSA-N 412.394 2.960 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(CNc5cc(OC)c(OC)cc54)[C@H]3C[C@H]12 2356652882 TVGWKEGHPRMQLA-PACXOEMJSA-N 414.502 2.553 0 1 HFAF CCN(CC)C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1 5068388 OKQFURBRUOEYTG-UHFFFAOYSA-N 410.565 2.644 0 3 HFAF O=C(NCCO)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049199 TXYAYGMASPPZFX-WBVHZDCISA-N 407.239 2.789 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)O)O4 6031950 UJRXJHPYROZVGI-AQNXPRMDSA-N 412.438 2.898 0 1 HFAF biogenic CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(F)c3c1c2CCC3 26385157 CQGHVDWXJGPRMN-QHCPKHFHSA-N 424.403 2.847 0 1 HFAF CCOP(=O)(OCC)[C@@H](c1cc(OC)c(O)c(OC)c1)N1CCN(C)CC1 26829295 FYXIRPAHYNBVDR-SFHVURJKSA-N 402.428 2.922 0 1 HFAF CC(=O)O[C@H]1C[C@@H](C(=O)O)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 28525801 JFOYNIOEQMKAOX-REMVLUENSA-N 418.442 2.912 0 1 HFAF CCCC[C@@H](CC)CN(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 28875131 VYTGWQYKJDMFQU-XRNRSJMDSA-N 415.571 2.894 0 1 HFAF O=C1CNC(=O)N1CCN1CC[C@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 36093057 WLXLYOASLYSUJJ-PXNSSMCTSA-N 412.440 2.826 0 1 HFAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc([N+](=O)[O-])c3)cc2N1 59203432 IHHUCXRAMDFEAC-JOCHJYFZSA-N 417.377 2.780 0 1 HFAF CC(C)N(CCCNC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21 64559045 GGEFENXSNPXALI-UHFFFAOYSA-N 403.479 2.805 0 1 HFAF COCCOc1cc2nc(-c3ccccc3O)nc(N[C@H]3CCNC3)c2cc1OC 66112236 QKSHDJRZCWSGOJ-AWEZNQCLSA-N 410.474 2.810 0 1 HFAF CC1(C)Oc2cc(O)ccc2[C@@H]2C1=CCn1c(=O)n(-c3ccccc3Cl)c(=O)n12 72108140 NRIWNEQWWPVDPF-GOSISDBHSA-N 411.845 2.860 0 1 HFAF COC(=O)N1C[C@H](Oc2cccc(F)c2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1 72181466 HBAYELCLYQCKKQ-UXHICEINSA-N 419.497 2.501 0 1 HFAF COC(=O)N(C)[C@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 72318359 MVECJPKRCUIDAB-SFHVURJKSA-N 418.501 2.906 0 1 HFAF COc1ccc([C@@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1 110685119 YNTFAISGINVKIV-RBUKOAKNSA-N 423.494 2.995 0 1 HFAF O=C(COc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CCC(O)CC1 144834959 MZCRVUNDUSBFTF-HXUWFJFHSA-N 407.388 2.827 0 1 HFAF COc1cc(O)c2c(c1)/C=C\CC(=O)NCCCCNC(=O)CCC[C@H](C)OC2=O 169290462 OHKYYPKUAJKKED-LYASGUKUSA-N 418.490 2.546 0 1 HFAF NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1N[C@H]1CCc2ccccc21 209017252 HYCVHVOZJGSFTR-NSHDSACASA-N 418.462 2.935 0 1 HFAF in-vitro O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccccc4[nH]3)c2c1)N1CCOCC1 586962808 ZPUIWRAICWKFCK-UHFFFAOYSA-N 410.455 2.505 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc3c(cc2[nH]1)OCCO3 587129082 RSJRZDZSKFMDGK-UHFFFAOYSA-N 419.363 2.758 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(O)c(C(N)=O)cc32)N1 587745755 GMTIHTZFPCZFSD-HOGDKLEQSA-N 420.282 2.902 0 1 HFAF Cc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c2cc1F 1857611796 GTVBRWMCCNVMJV-UHFFFAOYSA-N 413.522 2.708 0 1 HFAF CC[C@@H]1C[C@@H]2C[C@@]3(C(=O)OC)C4=Nc5ccccc5[C@@]4(O)CCN([C@H]2CC(C)=O)[C@@H]13 1857640041 JDTQVVZJQRDTST-MEVGPWJASA-N 410.514 2.992 0 1 HFAF COc1ccc(S[C@]2(C(=O)N(C)C)CC(=O)N[C@@H]2c2ccc(OC)cc2)cc1 203470034 UDGHJNCQICVLBW-TZIWHRDSSA-N 400.500 2.884 0 3 HFAF COC(=O)[C@@H](Cc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 6933080 JUGNIVKPCKWALS-NTKDMRAZSA-N 417.465 2.988 0 1 HFAF biogenic COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1[C@H](OC)OC3=O)OC2=O 14715873 HQNHVWVEYNXZBJ-HXUWFJFHSA-N 400.339 2.970 0 1 HFAF biogenic O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)C1Cc2ccccc2C1 26987576 FICXRFUBZSZAJC-OETZFWHPSA-N 400.515 2.878 0 1 HFAF CC(C)NC(=O)c1cc([C@H](O)CN[C@@H](C)CCc2ccc3c(c2)OCO3)ccc1O 26992122 SJJYEXTXIRCXTN-MGPUTAFESA-N 414.502 2.903 0 1 HFAF C[C@H](C(=O)NCC(F)(F)F)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824913 QFXOFAZGWOMTPP-SJKOYZFVSA-N 419.403 2.802 0 1 HFAF CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)NCCCCO[N+](=O)[O-])O2 28876813 ZNJZBFIWGULDPK-HXUWFJFHSA-N 408.451 2.726 0 1 HFAF COc1c(C)nc(C)nc1C(=O)NCCCN1CCN(c2cccc(C)c2C)CC1 64527440 BIYBXCMHLFYVRC-UHFFFAOYSA-N 411.550 2.661 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)OCCN)C2)cs1 82069544 CHJPPOMIHXSPQC-AWEZNQCLSA-N 403.504 2.563 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C2=O 95688464 KXQBGTLFJGTYSJ-TWOQFEAHSA-N 420.554 2.654 0 1 HFAF CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(N3CCCC3)ncc2C(N)=O)cc1 96938251 HNUYVYNJLWTNEA-UHFFFAOYSA-N 410.522 2.624 0 1 HFAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(O[C@@H]4COC[C@@H]4O)ccc3F)nnc12 145751562 OOKPOAVUCNJJLK-RBUKOAKNSA-N 421.432 2.803 0 1 HFAF CC(C)COC(=O)NC[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 169305598 GNHMVTNVKQLOBK-ASKKUZCQSA-N 404.850 2.535 0 1 HFAF Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4c(F)cccc34)CC2)c1Cl 169350022 ATSYODSMUJCMMJ-UHFFFAOYSA-N 403.845 2.771 0 1 HFAF O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2C[C@H]21)Oc1ccc(Br)cc1 195340514 YXLOWKBVOAIKOB-GQBYMUMSSA-N 416.271 2.798 0 1 HFAF C[C@H]1CN(c2cccc(-c3n[nH]c4cnc(-c5cnn(CCF)c5)cc34)n2)CCN1 205243405 NXUDAQNZZZTJRO-AWEZNQCLSA-N 406.469 2.651 0 1 HFAF O=C(NCc1c(Cl)cc(Cl)cc1COCCO)[C@@H]1COc2ncsc21 220860808 JFJGBPVPVZWNQH-GFCCVEGCSA-N 403.287 2.751 0 1 HFAF Cc1ccc(N2CCOCC2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccccn2)C3)n1 473162852 ULGGVMFLBKUIIK-QYZOEREBSA-N 408.502 2.694 0 1 HFAF COC(=O)c1cc2[nH]c(CCC(=O)c3ccc(S(C)(=O)=O)cc3)nc2cc1OC 586927035 SORIIQJMMJEXQP-UHFFFAOYSA-N 416.455 2.577 0 1 HFAF COC(=O)c1ccc2nc(CNS(=O)(=O)/C=C\c3ccc(C)cc3)[nH]c2c1OC 586941952 YDIOCLZMBFMGRG-KHPPLWFESA-N 415.471 2.757 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)C1(C)CN3CCN(C1)CC2(C)C3 587796043 ZQAYCBWKIQHDFX-PWWNIICYSA-N 408.359 2.975 0 1 HFAF Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NNc3ccccc3)cc2s1 653764984 NTTCVKDMUQWRBT-UHFFFAOYSA-N 400.489 2.882 0 1 HFAF O=C1c2ccccc2[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)c2cc(CO)ccc21 962905411 DTBVVURAOMICQT-RDPSFJRHSA-N 403.409 2.753 0 1 HFAF C[C@H]1CN(Cc2ccc(Cl)o2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772588515 ZSTHLCRVPMHGFU-SWLSCSKDSA-N 417.897 2.794 0 1 HFAF COc1cc([C@H]2Oc3c(OC)cc(C=CC(=O)O)cc3[C@H]2CO)cc(OC)c1O 2356543252 MXADFNHTWMJYES-JLTOFOAXSA-N 402.399 2.725 0 1 HFAF O[C@@H]1[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@H]2CO[C@@H](O2)[C@H]1Oc1ccccc1 2356826406 HWZKNAMCTMDLTH-QQXKLLMISA-N 411.376 2.607 0 1 HFAF O=C(Nc1ccc(N2CCC(NCCOc3cccnc3)CC2)cc1)c1cnccn1 12242818 FJUFGLFVNRNBNB-UHFFFAOYSA-N 418.501 2.761 0 1 HFAF COc1cc(NC(=O)[C@](C)(O)C(F)(F)F)ccc1S(=O)(=O)c1ccccc1 13760155 AROQPSZAXZCVAD-INIZCTEOSA-N 403.378 2.780 0 1 HFAF CN1CCC(N2CCN(C(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 40424115 VILOXEIUKQLLOD-UHFFFAOYSA-N 417.557 2.937 0 1 HFAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H](c3ccccc3)C3CC3)nc(Cl)nc21 95554935 NSOKXABWNKYUGW-YRKZSDTESA-N 411.893 2.956 0 1 HFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccccc1 95675740 SDPGYCOKVZGVFV-PWIZWCRZSA-N 415.465 2.562 0 1 HFAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95889110 DMNSWAHRYSFPCK-XKGZKEIXSA-N 424.453 2.794 0 1 HFAF Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)c(F)c1=O 113088978 VCXGITARFZUUIW-MRXNPFEDSA-N 402.376 2.838 0 1 HFAF OCC1CCN(c2nccnc2C2CN(c3ncc4cccc(Cl)c4n3)C2)CC1 144788463 PAUAPUATVFGWQA-UHFFFAOYSA-N 410.909 2.886 0 1 HFAF Cc1cnc(-c2ccnc(N3CCN(C(=O)CN4C[C@H](C)O[C@H](C)C4)CC3)c2)c(C)c1 166329774 RBSWSFFXAZCNIF-BGYRXZFFSA-N 423.561 2.518 0 1 HFAF CC[C@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2O 238734656 ZPRKRBDMVCYLBR-CZRZZEONSA-N 418.486 2.529 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587041643 OKOCLKMRJQEUGY-ROUUACIJSA-N 402.545 2.760 0 1 HFAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(Cc3cccnc3)C2=O)cc1 1772617629 KQUVKMFDDUYTPO-UHFFFAOYSA-N 402.454 2.909 0 1 HFAF N=c1nc(N2CCC(N(CCc3ccc(Cl)cc3)C[C@@H]3CCCO3)CC2)[nH][nH]1 1857593839 YWLYLZBGUFBPHR-SFHVURJKSA-N 404.946 2.563 0 1 HFAF Nc1ccccc1S(=O)(=O)NCCNC/C=C/c1ccc(-c2cccnc2)cc1 1857600892 KGHYYLODOFRPEK-HWKANZROSA-N 408.527 2.912 0 1 HFAF COc1cc(N2CCN(C)CC2)ccc1N=c1[nH]c(N)c(C(=O)c2ccccc2)s1 1857630817 FAJIIOCNEPZQTR-UHFFFAOYSA-N 423.542 2.882 0 1 HFAF CC[C@@H](c1ccc(Cl)cc1)n1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)nn1 1857752588 OPIQYFCICQIWDQ-HNNXBMFYSA-N 415.837 2.513 0 1 HFAF CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCc1cccs1 203472588 CZWVVXLJNZELHU-IIBYNOLFSA-N 402.516 2.994 0 3 HFAF CCOC(=O)CCc1nc2nc(N(C)[C@H](C)[C@@H](O)c3ccccc3)ccc2nc1O 766645 MYODWVNQQRBIFM-JLTOFOAXSA-N 410.474 2.784 0 1 HFAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1scc(C)[n+]1CC 4821877 NATFSQIDCSKTEV-CZIZESTLSA-N 416.617 2.744 0 1 HFAF O=C1CS(=O)(=O)[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccccc1 8597572 XVLJODQHBXEDJL-QHCPKHFHSA-N 418.474 2.848 0 1 HFAF aggregator Cc1nn(CCC(=O)NCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12 20563481 VGUBALNEPCTAFM-UHFFFAOYSA-N 401.470 2.906 0 1 HFAF CC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 27641216 JCKSZKYQNYTZKL-UHFFFAOYSA-N 403.958 2.834 0 1 HFAF CN1CCN(c2nccn3cc(C(=O)N4CCC[C@@H](c5ccccc5)C4)nc23)CC1 28882273 IYADPDYKAQPUJD-LJQANCHMSA-N 404.518 2.501 0 1 HFAF COc1cc2nc(NC3CCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC 36382564 IGIDCTOTCHPZRK-UHFFFAOYSA-N 414.554 2.659 0 1 HFAF CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)[C@@H]2CCCC[C@@H]21 40917308 PJRZQQXWGYRGCW-VQTJNVASSA-N 405.502 2.871 0 1 HFAF Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(F)sc2n1 45385393 UZTSXMYKBVZFOC-UHFFFAOYSA-N 421.885 2.794 0 1 HFAF CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1NCCc2ccccc21 58580915 JIGCFQXHDZCNKK-QFIPXVFZSA-N 405.502 2.843 0 1 HFAF COc1ccc2nc(NC(=O)Cn3cnc4c(nc5n4CCCCC5)c3=O)sc2c1 71928009 OPOCISRSDDHGAU-UHFFFAOYSA-N 424.486 2.576 0 1 HFAF COc1ccc(CNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1OC 95578039 MWVVPKMOFGWWBE-UHFFFAOYSA-N 405.418 2.900 0 1 HFAF COc1ccccc1NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CC1 95893519 ZQZYYNKPHQFEGN-QKNQBKEWSA-N 407.470 2.813 0 1 HFAF C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc(CO)c(C=O)c1O2 103241330 NZIVCAVTGFEAJT-IOGQRBCJSA-N 404.503 2.575 0 1 HFAF CN(C)C[C@H](Cc1ccccc1)c1cccc(CNS(=O)(=O)c2cnn(C)c2)c1 114247696 QGGAKKSZEJBICI-NRFANRHFSA-N 412.559 2.787 0 1 HFAF Cn1c(N2CCN[C@@H](c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncn2)cc1=O 200684784 VSFMADRHPOWOQZ-QGZVFWFLSA-N 417.300 2.695 0 1 HFAF CC(C)C[C@@H]1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)CCO1 221599539 OQAGESCIURROBL-GOSISDBHSA-N 407.518 2.981 0 1 HFAF CC(C)(C(N)=O)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224790136 WHAIGTSYRNLHCE-UHFFFAOYSA-N 414.462 2.570 0 1 HFAF N=C(N)c1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1 587184399 RWQCQRQECOSPJL-LBPRGKRZSA-N 405.243 2.694 0 1 HFAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1N1CCS(=O)(=O)CC1)CC2=O 587494472 XKYIUYLPPQYJFY-CTNGQTDRSA-N 407.532 2.722 0 1 HFAF COC(=O)C[C@@]1(C(C)(OC)OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587798404 ZWCJENZUDZJAEV-BMLIUANNSA-N 404.276 2.890 0 1 HFAF NCc1nnc(-c2cc(S(N)(=O)=O)c(SCc3ccccc3)cc2Cl)o1 1772576950 CZTHKTMCKDLQBD-UHFFFAOYSA-N 410.908 2.788 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)n2)c1 1772617649 LNKONGDEWSTKRP-UHFFFAOYSA-N 422.493 2.865 0 1 HFAF Cc1cc(-c2nc3cc(N4CCOCC4)ccc3n2CC2CCOCC2)cn(C)c1=O 1857548805 ZQLRDCUONPMTAX-UHFFFAOYSA-N 422.529 2.974 0 1 HFAF CCOC(=O)/C=C\CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1857644848 YJAMYIMDDMCOHO-VHNWJRSRSA-N 410.470 2.760 0 1 HFAF COc1cccc(CCC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)c1 1911578016 VUFIFOKQKITIHQ-IBGZPJMESA-N 400.475 2.766 0 1 HFAF COCCOc1ccc(C(=O)N[C@H]2CN(CC3CCCCC3)CCC[C@H]2O)cc1 2356834100 JZKWERWIPGGKIC-FCHUYYIVSA-N 404.551 2.847 0 1 HFAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@H](OC(C)=O)[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@@H](O)[C@@H]2O 61906402 UOLLWPKEKVQFPK-DDUKPARYSA-N 408.535 2.834 0 3 HFAF C[C@@H]1O[C@H](OCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@@H]1O 2356344633 CQOIGQHIJMHXGX-HZKQSDJQSA-N 404.544 2.986 0 1 HFAF CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCC(C)CC3)c(C)c2c1=O 2500405 JZVFBGAFUSCYLF-UHFFFAOYSA-N 404.536 2.507 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4040637 GDSFUGRKVZURRA-YROCYRMSSA-N 424.545 2.919 0 1 HFAF OCCNC[C@@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 103213872 UFNURCGIVYGJMH-LJQANCHMSA-N 423.300 2.847 0 1 HFAF CCCCC(=O)O[C@@H]1CN2Cc3c(cc4c(c3OC)OCO4)[C@@]13C=C[C@H](OC)C[C@H]23 1911582218 OQSJBILTOFUHPZ-GFBHRSBTSA-N 415.486 2.936 0 1 HFAF C[C@H]1CNC[C@H](C)N1c1nc2c(C(=O)N[C@H]3C[C@@H]4CCC[C@H](C3)N4C)cccc2o1 103266995 BTAHQEQRFWNWKD-KFGODFMUSA-N 411.550 2.760 0 1 HFAF CO[C@@H]1C=C(CC[C@]2(O)[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@@H]3C(C)(C)CCC[C@]32C)C(=O)O1 2356611929 NXRPMVSGYGPUIP-RPCYKYKUSA-N 424.534 2.728 0 1 HFAF O=C(O)c1cc(CN2CCC(n3nnc4ccccc43)CC2)c2ccccn2c1=O 66073935 BGBSDFHJQKEGSO-UHFFFAOYSA-N 403.442 2.580 0 1 HFAF C[C@@H]1c2nnc(-c3nc(CC(F)(F)F)no3)n2CCN1C(=O)c1ccc(F)cc1 218565468 BGZYIPYUGYCEIV-SECBINFHSA-N 410.331 2.789 0 1 HFAF COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C3CCOCC3)n2)CC1 222707421 RNRPHSIIFXHBMJ-UHFFFAOYSA-N 409.494 2.932 0 1 HFAF O=C1Nc2ccccc2[C@]12[C@@H]1CCCN1[C@]1(C(=O)Nc3ccccc31)[C@H]1CCCN12 49125170 MOIOYUABCCJQGW-KZTDQWPFSA-N 400.482 2.624 0 1 HFAF O=C(CC(F)(F)F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95894394 PANARSZMCJQOBV-OPYAIIAOSA-N 418.415 2.884 0 1 HFAF CCc1cc(=O)c2ccc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2o1 299840360 VEIVDLLLORMWHG-UHFFFAOYSA-N 414.395 2.602 0 1 HFAF Cn1nc(C(=O)O)c2c1CC[C@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583152 TXGBKUUCOLTTSO-HTAPYJJXSA-N 406.394 2.713 0 1 HFAF COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cccs3)s2)cc1 5200505 XHEMMLCQDZYTEL-UHFFFAOYSA-N 409.514 2.877 0 3 HFAF aggregator COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)csc4c3=O)C[C@@H]21 13863014 YJZIBDJFLKZMFA-WMLDXEAASA-N 411.527 2.730 0 1 HFAF CCN(Cc1ccccc1Cc1c2c(n(CC(=O)O)c1C)CCNC2=O)C(=O)C1CC1 205438125 DTOPAFQVLZEENR-UHFFFAOYSA-N 423.513 2.516 0 1 HFAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381351 RYBMVIVSXVHFNX-LEAZDLGRSA-N 414.502 2.603 0 1 HFAF CC(C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O 13528021 BIVDXKUVGNOBJF-WZONZLPQSA-N 417.465 2.990 0 1 HFAF c1cncc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)c1 13794055 AZZSQWLCJMOLKZ-IBGZPJMESA-N 401.518 2.798 0 1 HFAF CC[C@@]12CC[C@@H]3N(C(C)=O)c4c(ccc(OC)c4OC)[C@@]34CCN(CC[C@@H]1O)[C@@H]24 14850354 BZZIFKDRFKCMCT-GZEZKRSXSA-N 400.519 2.706 0 1 HFAF CCOc1cc(O[C@H]2CCOC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1 14953424 PGYOHIAQCFZQDK-IFXJQAMLSA-N 417.437 2.914 0 1 HFAF COc1ccc2cc(S(=O)(=O)[C@@H]3SC(=O)NC3=O)ccc2c1Br 29213950 XLYUTVSMFGZBEV-ZDUSSCGKSA-N 416.274 2.694 0 1 HFAF Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2ccc(F)cc2)c1 64746416 IFVHOVCZGYECQL-BEFAXECRSA-N 408.468 2.640 0 1 HFAF in-vitro O=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95677556 ABKGFAHRWOKBSI-VDGAXYAQSA-N 421.513 2.942 0 1 HFAF O=S(=O)(c1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(Br)cc3[C@@H]21 95878785 PXTOKMABBRVFCH-ZTFGCOKTSA-N 423.332 2.987 0 1 HFAF COc1ccc(-c2cc3ncn(C)c(=O)c3c(NOCc3ccccn3)n2)cc1OC 115624333 SETNOADSBUVPKF-UHFFFAOYSA-N 419.441 2.951 0 1 HFAF COCCOc1ccc2c(c1)[C@]1(N=C(N)N(C)C1=O)C1(CCc3ccccc3CC1)C2 142021290 POLZCCUTPWPTRJ-RUZDIDTESA-N 419.525 2.815 0 1 HFAF CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C1 169341610 LBFCHIWHUQGVMJ-MOPGFXCFSA-N 415.534 2.941 0 1 HFAF Cc1cc(CN2CC(O)C2)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O 169711352 PEJKVSLDYULAKT-UHFFFAOYSA-N 418.493 2.795 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2nc(-c4ccccc4)ncc2C[C@@]3(O)[C@H]1C5 253637759 XUUWKSLSKQMXRE-CLIRFAGPSA-N 413.477 2.768 0 1 HFAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@@H]2[C@H](NC(=O)/C=C/c3ccccc3)C(=O)N12 299848166 HDXGAYBGCZWOMV-LHNGCWNJSA-N 404.466 2.515 0 1 HFAF Cc1c(C(=O)c2c(-c3cnn(C)c3C)[nH]c3ccc(S(C)(=O)=O)cc23)cnn1C 587651145 LRAMSYBJJJLKHH-UHFFFAOYSA-N 411.487 2.553 0 1 HFAF CN1C(=O)C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(Cl)ncc21 962772371 WBTBRIJIPUZIHL-FZKQIMNGSA-N 409.795 2.991 0 1 HFAF COCCCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc1OC 963529336 XCVLWURKPYEBRK-UWJYYQICSA-N 401.459 2.813 0 1 HFAF CC(=O)O[C@@H]1C=C(C)[C@]2(C)CC[C@H](C(=O)O)[C@](C)(CCC3=CC(=O)O[C@@H]3O)[C@H]2C1 2356577870 VLLZYGFUBOFCFZ-GAIYGECRSA-N 406.475 2.973 0 1 HFAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN(C)CCN(C)C)c1 2356871199 XYKRIRZNNBNNRT-QWFCFKBJSA-N 419.639 2.734 0 1 HFAF COc1ccc(CN2C(=O)CSC[C@]2(C)C(=O)NCc2ccccc2)cc1OC 95603072 SWRZEOSHNKOLJA-JOCHJYFZSA-N 414.527 2.854 0 3 HFAF CC(C)(C)NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 6363827 FMKUPABCJCGWBV-UHFFFAOYSA-N 401.326 2.825 0 1 HFAF CCOC(=O)c1cc2c(c(CCn3cnc4c3NC=NC[C@H]4O)c1OC)CCCC2 13861959 CDRWHDFUDSLBOV-GOSISDBHSA-N 412.490 2.677 0 1 HFAF COC(=O)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC 15268408 YKLDSNGNWJIDLS-IYBDPMFKSA-N 414.410 2.508 0 1 HFAF biogenic CC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 28393875 ZGQNHIZFWGHAKY-CQSZACIVSA-N 421.906 2.912 0 1 HFAF CN[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1 118222702 RMCVXAFEIKMTFA-INIZCTEOSA-N 408.893 2.879 0 1 HFAF COc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O 142872606 IIOUXJJBJJESOH-GOSISDBHSA-N 420.465 2.936 0 1 HFAF CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O 219842865 SYYQNYIBIFOCPS-UHFFFAOYSA-N 415.450 2.866 0 1 HFAF CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCC5(CCNC5=O)CC4)ncn3)c2c1 221236853 ITNBTJUCMMBIKQ-UHFFFAOYSA-N 406.490 2.914 0 1 HFAF CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587450059 RLSYYOOFZODLLZ-IERDGZPVSA-N 418.515 2.606 0 1 HFAF Cn1nc(C(=O)O)c2c1CC[C@@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583153 TXGBKUUCOLTTSO-JTSKRJEESA-N 406.394 2.713 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@H](N)C(=O)O)(c2ccccc2N)N1 587747774 RYCNVAVPNDVVBE-XAILHKCVSA-N 422.298 2.750 0 1 HFAF Cc1cc(NC(=O)Cc2cccc3ccccc23)n([C@@H]2NC(=O)[C@@H]3CCC[C@@H]3N2)n1 618016579 FGEYMMGHRDKFHH-MSYCTHLASA-N 403.486 2.870 0 1 HFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1cnc2[nH]c3ccccc3n2c1=O 963583028 PSOYRTISQNYMHJ-ZLOXQWCVSA-N 404.470 2.991 0 1 HFAF COc1ccc(N2C(=O)N(C)C(=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1O 1857753881 XRBBVZZPPIHXGX-KRWDZBQOSA-N 402.403 2.566 0 1 HFAF C[C@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)[C@H](OS(=O)(=O)O)C=C[C@H]3O 2356816461 DBKGGYRWOREHPJ-AKCHCHLHSA-N 416.407 2.570 0 1 HFAF C[C@H]1CCC[C@H](O)CCCC=Cc2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1 2356822879 GGQQQXLRDPSYCR-GXTWGEPZSA-N 400.449 2.847 0 1 HFAF O=C(NCc1ccco1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccc(F)cc2)nn1 2356869254 XKDVLBXCSFKRIM-XKGZKEIXSA-N 409.465 2.704 0 1 HFAF CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)[C@H](C)C(=O)Nc1ccc(C)cc1 2615957 AOSNIZWWQDOIOF-MRXNPFEDSA-N 417.531 2.735 0 3 HFAF COc1ccc(NC(=O)c2ccccc2Cl)cc1NC(=O)CN1CCOCC1 20109289 BHOYJTBDOFAMMX-UHFFFAOYSA-N 403.866 2.872 0 3 HFAF Cc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2c1sc1ccccc12 6798973 KNCLQDAETCUIFA-UHFFFAOYSA-N 407.451 2.965 0 1 HFAF CCc1cccc(NC(=O)CCS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c1 7007277 RHAOOSCQJUTMBV-UHFFFAOYSA-N 412.511 2.887 0 1 HFAF CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1 26272992 YPFZRQMUNBCBEG-ZMMAXQRCSA-N 406.527 2.840 0 1 HFAF CCOC(=O)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 28460947 WXLTWGDLYGVLTO-QGZVFWFLSA-N 415.471 2.661 0 1 HFAF O=C(c1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)n1)N1CCC1 84670563 IJTFIYCVMQYFLZ-UHFFFAOYSA-N 412.563 2.901 0 1 HFAF C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1C(F)(F)F)C(=O)O 95559315 ZFRYTRBIBPYIIA-AWEZNQCLSA-N 402.369 2.857 0 1 HFAF CCC[C@@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2cn(C)c3cccc(C)c23)c1=O 96170047 YRVMMHFIJYSVEB-IBGZPJMESA-N 420.469 2.832 0 1 HFAF CCN(c1ccccc1)c1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 145926949 VMDAOCTUDUNRBV-YBEGLDIGSA-N 403.446 2.642 0 1 HFAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)C(C)C 586933312 PJNDNSITUCUZLV-GOSISDBHSA-N 419.551 2.735 0 1 HFAF CC(=O)Nc1ccc([C@@]2(C(O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587743442 OMYMKTISOWGPKX-GIGQVBGESA-N 423.282 2.635 0 1 HFAF COc1ccc(-c2nc(NC(=O)[C@@H]3NNC(=O)[C@@H]4CCCC[C@@H]43)sc2C)cc1 618012548 PHSHPBYHYFQVHC-ZMSDIMECSA-N 400.504 2.875 0 1 HFAF CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cnn(C)c2)CC1 653799558 DENZLVKUHPRTLB-UHFFFAOYSA-N 420.579 2.707 0 1 HFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1ccco1 2356712680 KPCNUOONBYRQLX-URVUXULASA-N 408.546 2.542 0 1 HFAF Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1 29045384 KCRUDDASSAEKRZ-RBDMOPTHSA-N 420.575 2.961 0 1 HFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1ccco1 43527290 KPCNUOONBYRQLX-RZUBCFFCSA-N 408.546 2.542 0 1 HFAF biogenic CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95689691 YNEIZQUEDXPWMX-MCFFVMPBSA-N 417.550 2.861 0 1 HFAF CN[C@@H](C)C(=O)N[C@H]1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O 96285513 SFOIEDLMYJHJGW-UWJYYQICSA-N 416.525 2.916 0 1 HFAF CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(C)(C)C(=O)O 96916945 WUZBUPYJADEKRK-ZDUSSCGKSA-N 414.300 2.965 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)NCc2ccccn2)c1 195333480 OFIVDMDFRYKPSW-RPQNVMPDSA-N 407.470 2.792 0 1 HFAF O=C(NCc1ccc([S@@](=O)c2cc(F)cc(F)c2)cn1)c1cnc2[nH]ncc2c1 223396930 DMNZDTNOIMQHKW-GDLZYMKVSA-N 413.409 2.728 0 1 HFAF COC(=O)c1ccc2nc([C@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2n1 586938029 UBFILUDQONMSKH-AWEZNQCLSA-N 420.516 2.517 0 1 HFAF CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O 1857586172 KTGJVACKWAPPPX-UHFFFAOYSA-N 401.423 2.605 0 1 HFAF CC(C)n1c(C=C[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c1=CCCC=2 2356853625 RIAOOHISAJGVSV-OALUTQOASA-N 413.489 2.830 0 1 HFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=Nc3cccnc3)[nH]c1[C@H]2CC(=O)O 2356865704 WLSBLMHUJHEDMZ-VSIJYNSNSA-N 417.531 2.594 0 1 HFAF CN(Cc1ccccc1F)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C[C@@]23C=C[C@H]1O3 263590770 PEZKTWLGMLPVLO-WHLIWEHUSA-N 406.457 2.766 0 3 HFAF COc1cccc2nc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)ccc12 3818871 UBUUUZBAHWIPGZ-MRXNPFEDSA-N 417.465 2.799 0 1 HFAF N=C(c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)O)CO3)cc1)N1CCOCC1 3951495 LOLMVTRGQZKBHS-HNNXBMFYSA-N 423.469 2.622 0 1 HFAF CCOC(=O)CN(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C 12131039 ZZKYTRFHNQZSDL-UHFFFAOYSA-N 419.485 2.762 0 1 HFAF COc1cc(C(=O)O[C@@H]2CC(C)=C[C@H](O)[C@]3(C)C(=O)C[C@](O)(C(C)C)[C@H]23)ccc1O 14779236 OBKNOQAROVHENZ-FWRLEMQZSA-N 418.486 2.620 0 1 HFAF biogenic Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ccc1C(=O)c1c(F)cccc1F 14945650 CCHCEDJEDOOBOI-UHFFFAOYSA-N 404.398 2.564 0 1 HFAF CC(C)c1ccc(N2C(=O)N[C@H]3CCN(S(=O)(=O)c4ccccc4)[C@@H]3C2=O)cc1 25410591 YNSCASKZEHUURU-OALUTQOASA-N 413.499 2.698 0 1 HFAF biogenic CSCC[C@@H](NC(=O)[C@H](CSC(C)=O)Cc1ccccc1)C(=O)N1CCCC1 26503839 QYBCUSJCFLSLLK-RBUKOAKNSA-N 422.616 2.985 0 1 HFAF CC(C)S(=O)(=O)N(C)c1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1 40848629 KEDPICYYVSLGLR-UHFFFAOYSA-N 400.497 2.825 0 1 HFAF OC[C@H](O)CN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21 42888498 MNTPHEDYAYAHDF-CQSZACIVSA-N 401.264 2.809 0 1 HFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)N3CCCCC3)cs2)c1 82083370 YPABNPJZIZNEBK-CYBMUJFWSA-N 403.504 2.958 0 1 HFAF COc1ccccc1CCNC(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1 82133948 SGVXBLJFIRTTLQ-UHFFFAOYSA-N 418.497 2.961 0 1 HFAF CC1=C[C@@H]2[C@@H]([C@H](O)[C@@H](C)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H]1[C@@H]2C2=C3O[C@]1(C)CC[C@@H](OC2=O)[C@H]3C 83921277 WMRQHSFWMFGIFW-PNDIPPSXSA-N 400.515 2.817 0 1 HFAF in-vitro COc1ccccc1NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CC1 95893520 ZQZYYNKPHQFEGN-IRFCIJBXSA-N 407.470 2.813 0 1 HFAF COc1ccc(Nc2ncnc(Nc3ccccc3NS(C)(=O)=O)n2)c(OC)c1 96273915 NGSBOJHOSORDHG-UHFFFAOYSA-N 416.463 2.748 0 1 HFAF C[C@H]1CNC[C@@H](C)N1c1nc2c(C(=O)NC3C[C@H]4CCC[C@H](C3)N4C)cccc2o1 101372689 BTAHQEQRFWNWKD-CYGHRXIMSA-N 411.550 2.760 0 1 HFAF CC1(C)c2[nH]nc(NC(=O)c3cccs3)c2CN1C(=O)N1CCN2CCC[C@@H]2C1 114182186 YGRSDJVMUKDBOE-CYBMUJFWSA-N 414.535 2.674 0 1 HFAF Cc1cc(C(C)C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1 116821851 RJHNCOBPFVAYMW-HDICACEKSA-N 417.517 2.698 0 1 HFAF O=C(/C=C/c1ccc(F)cc1)N1CCN(c2nn3cnnc3c3ccccc23)CC1 169312443 GXOZLMRNJIOGOF-JXMROGBWSA-N 402.433 2.779 0 1 HFAF COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)CCc2cccs2)cc1 169324296 HBAFZURLXPSYGU-UHFFFAOYSA-N 418.500 2.919 0 1 HFAF CC[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224715063 CVJSMZIDIXBJJE-HNNXBMFYSA-N 416.478 2.581 0 1 HFAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cnnc(O)c2[nH]1 587109496 WHDZLTUXIKGZOM-LLVKDONJSA-N 413.381 2.603 0 1 HFAF C[C@@H](F)[C@H](N)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587125161 RMHWKXYYSYKJJR-VFNWGFHPSA-N 424.524 2.920 0 1 HFAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 587198644 OHNCPNYXQZBVJA-UHFFFAOYSA-N 421.482 2.736 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CC[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587438055 MVKZVXCMQDXKFC-QTCYRWPVSA-N 403.431 2.666 0 1 HFAF N=c1[nH]c(CCCCOc2cccc(OCC(=O)O)c2)c(-c2ccccc2)c(=N)[nH]1 1857617567 HEJWUKDHXOARNO-UHFFFAOYSA-N 408.458 2.834 0 1 HFAF CC[C@@H]1O[C@]2(C)[C@H](O)[C@]1(C)O[C@@H](C=CC=CC=Cc1oc(=O)cc(OC)c1C)[C@H]2O 2356734848 ZPRKRBDMVCYLBR-ZCXJPAOXSA-N 418.486 2.529 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NC2CCCCC2)C[C@H]1O 2356762500 ARJMXHFTWIBDHG-CWBXHPNXSA-N 411.546 2.878 0 1 HFAF Nc1ccccc1CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 788914 SOPDNZUJAWUVMS-PZJWPPBQSA-N 419.481 2.978 0 1 HFAF N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 5933007 PGAZCJOUPQNECH-NSHDSACASA-N 403.360 2.644 0 1 HFAF CCOC(=O)CCN1CCN(c2ccc3c(=O)cc(-c4ccccc4)[nH]c3n2)CC1 26819470 MZNYHTOYWYLUGI-UHFFFAOYSA-N 406.486 2.665 0 1 HFAF O=C(Cc1ccc(O)cc1)N1C(=O)C(c2ccc(O)cc2)=C(c2ccc(O)cc2)[C@H]1O 28969886 LUQBILKGXBTLRV-HSZRJFAPSA-N 417.417 2.644 0 1 HFAF biogenic COc1ccc2nc(C)cc(-n3cc(CNS(=O)(=O)c4ccccc4)nn3)c2c1 71294563 PRCGWDCGBGSHBQ-UHFFFAOYSA-N 409.471 2.611 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95703474 AKVWJNLHFWAHRF-NEXDUCBOSA-N 424.545 2.862 0 1 HFAF C[C@@H]1CCCN(C(=O)C2CCC(C/N=c3/c(N4CCCCC4)c(O)c3=O)CC2)C1 101734973 AGNYCYSHNKOPFM-YPUGGNRPSA-N 401.551 2.584 0 1 HFAF COc1ccc(Nc2ncc([C@H](N)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 113149355 ZCTMLJYABWLBIX-ZDUSSCGKSA-N 406.372 2.534 0 1 HFAF O=c1n(Cc2nc3nc(Cl)ccc3n2CCCCO)c2cnccc2n1C1CC1 143689080 MCKPYGHZROZIEX-UHFFFAOYSA-N 412.881 2.752 0 1 HFAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147688345 WNRXKNXWFCFUSX-KDURUIRLSA-N 417.550 2.639 0 1 HFAF Cc1cc(CNc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)ccc1F 205035242 ZQFUSESDLQQMEK-APSNUPSMSA-N 421.436 2.544 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)nc(CN3CCOCC3)c12 209322974 IPQSYGKQEFJGOR-CQSZACIVSA-N 410.478 2.681 0 1 HFAF O=c1nc(N2C[C@H]3C[C@H]3C2)[nH]c(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 220612678 AQFZRCOOHPOWAJ-IXDOHACOSA-N 402.502 2.605 0 1 HFAF COC[C@@H]1CN(c2cc(-c3n[nH]c4cc(F)c(OC(C)C)cc34)ncn2)CCO1 225555240 PRINAHYUCUBKCT-ZDUSSCGKSA-N 401.442 2.798 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccc(F)cn2)C3)n1 226037828 WGJDXEJAXMDTDU-XIRDDKMYSA-N 408.437 2.577 0 1 HFAF CO[C@H]1O[C@H]2C[C@]13[C@@H](CC[C@@H]1[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]13O)C[C@H]2O 255259839 PSDNXUAVCZUOAL-KIBAJTNGSA-N 418.530 2.566 0 1 HFAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](OC)([C@@H](C[C@@H]32)[C@@H]14)[C@H]5[C@H]6O 255259986 PUJPMGBYYYNBII-OGVVJMRYSA-N 405.579 2.559 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12[C@H]1[C@H]3C[C@@H]4[C@@H]1[C@@]1(C(=O)O)[C@@H]2[C@H]3[C@@H]41 587609272 OAFYHQMUOVERDW-WNLAXSIBSA-N 402.402 2.935 0 1 HFAF O=C(O)[C@@H]1CCCN1c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)cn1 1857582286 GYQBZNNUGRZVCE-IBGZPJMESA-N 413.441 2.701 0 1 HFAF CN1CCN(c2nc(N=c3cc(C4CC4)[nH][nH]3)c3cc(Cl)ccc3n2)CCC1=O 1857749616 CNPWYCLWHBZOIO-UHFFFAOYSA-N 411.897 2.718 0 1 HFAF COCCN1C(SCC(=O)NCc2ccco2)=NN/C1=C1\C=Nc2ccccc21 103917730 MCNXIIBPHZJXJP-MNDPQUGUSA-N 411.487 2.536 0 3 HFAF CCOc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)NC[C@H](O)CO 775395 XNPHSEDOISVXDT-ZDUSSCGKSA-N 400.406 2.629 0 1 HFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(C)=O)CC(C)(C)O2 5070296 JEPIPIUNLLHRON-CMKODMSKSA-N 418.534 2.817 0 1 HFAF O=C(c1ccco1)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccccc2)CC1 36381361 GROOYXWOMVQKLD-UHFFFAOYSA-N 414.465 2.937 0 1 HFAF CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc32)CC1 49035492 WKWNFUSWUWSSKE-HXUWFJFHSA-N 413.543 2.532 0 1 HFAF CCOC(=O)c1c(-c2cccc(S(C)(=O)=O)c2)[nH]c2cc(OC)ccc2c1=O 95557012 CVRHBWWPPZHSMR-UHFFFAOYSA-N 401.440 2.784 0 1 HFAF CCO[C@H]1OC(C(=O)N2CCCC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO 95868011 CRJYTNVASVZXSZ-HOIFWPIMSA-N 403.475 2.787 0 1 HFAF CNS(=O)(=O)c1cccc(Nc2nc[nH]c3ncc(-c4ccc(C(=O)O)cc4)c2-3)c1 143780327 FNRKRAHEJJODJT-UHFFFAOYSA-N 423.454 2.926 0 1 HFAF Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4cc(F)c(F)cc34)CC2)c1Cl 169350018 CMHZDKUUIPYIMT-UHFFFAOYSA-N 421.835 2.910 0 1 HFAF CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)[C@H](O)/C=C/C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 238786840 TYOGSRFPSVCJQL-ZFWWTETPSA-N 417.546 2.659 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc(CSc3ncccc3C(=O)O)[nH]c2c1 586969699 ZLLSLNFTBZZBCK-UHFFFAOYSA-N 420.516 2.979 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c2c1 587173548 DKWZCOUMGSYHAG-LJQANCHMSA-N 403.435 2.581 0 1 HFAF Cn1nc(-c2nc3ccc4ncccc4c3[nH]2)c(I)c1C(=O)O 587181505 SPOQJSVFMRTPNH-UHFFFAOYSA-N 419.182 2.814 0 1 HFAF O=C(O)Cn1cccc1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179394 KLKBNERCYMRCKQ-WFASDCNBSA-N 402.756 2.933 0 1 HFAF COC(=O)[C@@H]1COC[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@@H]3C[C@H]21 2356550127 LCQMZZCPPSWADO-VYOUMLOHSA-N 400.475 2.540 0 1 HFAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(CC2CCCCC2)nn1 2356852690 QSMLPIOKYOVWFY-UKAVVXHISA-N 416.547 2.529 0 1 HFAF Cc1cc(C)n(CCN(C)C(=O)[C@H]2CCC(=O)N(CCc3cccc(F)c3)C2)n1 11816421 YIIXDKXBBRPCQL-IBGZPJMESA-N 400.498 2.579 0 3 HFAF CN(C(=O)NC1CCCCC1)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C(=O)[C@H]1CO 61924228 HUDRWKSSDBKMHN-JBACZVJFSA-N 424.545 2.949 0 3 HFAF COCCN1C(SCC(=O)Nc2cc(C)on2)=NN/C1=C1\C=Nc2ccccc21 104036387 KJQRWTCPWONVRK-JXAWBTAJSA-N 412.475 2.562 0 3 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1F 198217885 GGVGJGAVZLISQA-UHFFFAOYSA-N 400.429 2.675 0 3 HFAF COc1cc(F)ccc1-c1ccc2c(c1)COCC(=O)N2CCN1CCOCC1 205226104 REBZPIBWFISCCI-UHFFFAOYSA-N 400.450 2.697 0 3 HFAF COC(=O)[C@@]1(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C[C@@H]2C=C[C@H]1NC2 1655843 WAPLHCRZRWGLHB-YBVWCTEOSA-N 422.506 2.837 0 1 HFAF O=S(=O)(NCCNCCOCc1ccccc1Cl)c1cccc2cnccc12 6745121 BYYJMPBGGOXCJZ-UHFFFAOYSA-N 419.934 2.973 0 1 HFAF COc1ccc([C@H]2c3c(cc(OC)c(OC)c3OC)C=C(CO)[C@H]2CO)cc1OC 14585183 JYHDDVRSLXGQAB-OXQOHEQNSA-N 416.470 2.859 0 1 HFAF biogenic CCC(=O)N1CCN(Cc2ccccc2)[C@H](C(=O)Oc2c(OC)cccc2OC)C1 26146014 ALRQLTUMYYZXJU-SFHVURJKSA-N 412.486 2.732 0 1 HFAF C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F 27421351 ISKRXKLHQHUGBF-BJOHPYRUSA-N 403.360 2.642 0 1 HFAF N[C@@H]1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 27525811 LPXDHGJGGVFHTC-SSDOTTSWSA-N 417.334 2.869 0 1 HFAF CCOC(=O)[C@H](CCc1ccccc1)S[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)O 28757338 LPXVVEDQPNJYOF-IMJJTQAJSA-N 411.545 2.659 0 1 HFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCNCC1)c1coc(-c2cccs2)n1 82080910 MNRPOEAPZBICNT-KRWDZBQOSA-N 424.526 2.566 0 1 HFAF Cc1ccc(-c2csc(N3C[C@H](O)C[C@H]3C(=O)NC[C@@H]3CCCO3)n2)cc1C 82194308 SMPKITOAIPOGJV-AOIWGVFYSA-N 401.532 2.662 0 1 HFAF CCCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205029 QKJDVTKDUOOYMK-SFHVURJKSA-N 406.486 2.775 0 1 HFAF COCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)Nc3ccccc3Cl)C[C@H]21 95893596 AHKKRHXQGCOZQV-GGPKGHCWSA-N 415.877 2.694 0 1 HFAF NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)/C=C/c1ccccc1C(F)(F)F 147180251 ZPKKJTVYIGNFSV-CMDGGOBGSA-N 424.397 2.905 0 1 HFAF C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(F)cc1 205035311 BQORMBHRQYHMMG-FSKGUYTJSA-N 421.436 2.796 0 1 HFAF CCOc1ccc(C2CN([C@@H](C)c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205424644 OVJMVQAGLLBCOU-HNNXBMFYSA-N 423.517 2.871 0 1 HFAF CCC[C@@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC=C3C2)c1 2356843958 NRASTTIBHXPMEX-UYAOXDASSA-N 414.502 2.700 0 1 HFAF CCc1c(C)nc2ncnn2c1N1CCC[C@H](C(=O)Nc2ccc(NC(C)=O)cc2)C1 4898158 ZKNIZOCDTAATOY-INIZCTEOSA-N 421.505 2.809 0 3 HFAF CCOC(=O)C1=CN(Cc2cccc(Br)c2)S(=O)(=O)N(CC)[C@H]1C 61958946 STUSCGRJENYLFE-LBPRGKRZSA-N 417.325 2.667 0 3 HFAF CCOC(=O)c1cc([C@]2(O)CCN(Cc3ccccc3)C2=O)c(-c2cc(C)no2)[nH]1 5922510 KXEUCMAZHVDAMC-JOCHJYFZSA-N 409.442 2.775 0 1 HFAF c1ccc(CCCCOc2ccc(-c3nnn(CCCc4nnn[nH]4)n3)cc2)cc1 13452692 DBQKUKQXLAVMLR-UHFFFAOYSA-N 404.478 2.888 0 1 HFAF CCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@@H]3CC[C@]2(C)C1=O 13974369 JZYWURDDTHXMTI-NYUBLWNDSA-N 420.531 2.500 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@H](O)[C@H]1Cc2ccccc2O1 26989792 AUEOMLCYRULVAZ-FSXUKLKSSA-N 400.471 2.675 0 1 HFAF COc1ccc(S(=O)(=O)N2CCc3cccc(Cl)c3C2)cc1N1CCNCC1 27651115 CJIMRHWFODYMMK-UHFFFAOYSA-N 421.950 2.505 0 1 HFAF COC1=CC(=O)O[C@@H](/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)[C@@H]1C 40874075 UOKHPGKOHRBIRQ-VOAVIJFXSA-N 404.503 2.982 0 1 HFAF CCCCCNC(=O)[C@@H]1N(CCCN(C)C)C(=O)C2=C(CCCC)[C@H]3C=C[C@]21O3 71410969 ZZWANHAQISWLLX-RFWXGWTQSA-N 403.567 2.650 0 1 HFAF CNC(=O)Cc1cc(=O)oc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc12 95584692 NYERASRLDJJUTD-UHFFFAOYSA-N 407.831 2.503 0 1 HFAF CCN1CC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)cc2)C1 115624826 UYRLYSSAPOZKOC-GOSISDBHSA-N 405.502 2.615 0 1 HFAF COCCOc1ccc2c(c1)[C@@]1(N=C(N)N(C)C1=O)C1(CCc3ccccc3CC1)C2 142021511 POLZCCUTPWPTRJ-VWLOTQADSA-N 419.525 2.815 0 1 HFAF COc1cc2nc(N3CCN(C(=O)[C@H](C)c4ccccc4)CC3)nc(N)c2cc1OC 165843288 XUMODBIQBJQUOM-OAHLLOKOSA-N 421.501 2.682 0 1 HFAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCc2ccccc2)C[C@H]3[C@H]1C5 169359120 ZELXTDSEXKEECP-KZYJUAKKSA-N 421.537 2.644 0 1 HFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc3ccccc3o2)cs1 299886784 XTPSZYRKHKIVJT-INMHGKMJSA-N 413.499 2.791 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(Br)c(F)cc2[nH]1 586930173 NMKIWJJYEDHRJE-UHFFFAOYSA-N 414.256 2.999 0 1 HFAF COc1cc2c3c(c1)OC1(C[C@H]4COC[C@@H](C1)N4C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587437227 YDAMEEBIZVVWFQ-DGYXKMQYSA-N 401.459 2.980 0 1 HFAF CC1(C)CNC(=O)C[C@]2(C1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963141846 JUQWSJYFKLOOER-BUXKBTBVSA-N 409.508 2.521 0 1 HFAF CCCNCCCNCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O 1857538273 WSDUQBXHJPZYAR-UHFFFAOYSA-N 410.562 2.785 0 1 HFAF Cc1c(C(=O)N(C)CCc2c[nH]c3ccccc23)cnn1-c1nc(O)c2c(n1)CCC2 1857621691 DTFYVPQGYVIKJQ-UHFFFAOYSA-N 416.485 2.961 0 1 HFAF CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@H]2CN(C(=O)C3CCCCC3)CCN21 2356573034 XVSBYKFGVHPBHT-LJQANCHMSA-N 419.591 2.563 0 1 HFAF CC(=O)O[C@@H]1C=C[C@@H]2C(=O)OC[C@]23CC[C@@H]2C(=O)O[C@H](c4ccoc4)C[C@]2(C)[C@H]13 2356837775 LMVUISIHLLLLJJ-GFXIOAKJSA-N 400.427 2.961 0 1 HFAF CC[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 57671326 PUNPVYDLKGQICH-IBGZPJMESA-N 406.490 2.723 0 3 HFAF C[C@]12CC[C@H](OC(=O)CNC(=O)CN)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 61946816 VZOTYNLUINCWNL-RJWFDIGZSA-N 420.594 2.767 0 3 HFAF COC(=O)/C=C/c1cc(OC)c2c(c1)[C@H](C(=O)OC)[C@@H](c1ccc(O)c(OC)c1)O2 1645306 TUMXSJCAHHPAFR-SMYWTMEASA-N 414.410 2.986 0 1 HFAF CN1CCN(CCc2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1 19365076 NQXXPKVWKHCLEW-UHFFFAOYSA-N 407.493 2.615 0 1 HFAF CCCCCC[C@H](C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1 25972742 GSUBAXXRDRNSEQ-CQSZACIVSA-N 409.464 2.978 0 1 HFAF CN1[C@@H](Cc2ccccc2)C(=O)N(CSc2nc3ccccc3o2)S1(=O)=O 26281105 WSAAYFWBLYUOAZ-HNNXBMFYSA-N 403.485 2.508 0 1 HFAF O=C1c2c(c(C(=O)N3CCOCC3)c3cccnc3c2O)CN1Cc1ccc(F)cc1 34849729 AWHRLSWFNXNGCA-UHFFFAOYSA-N 421.428 2.708 0 1 HFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccccn3)CO[C@H]12 67898997 YZJOCMFTVFOFBI-BSDSXHPESA-N 423.391 2.974 0 1 HFAF biogenic COc1ccc(S(=O)(=O)Nc2cccc([C@@H](C)OC)c2)cc1N1CCNCC1 95574761 PYQSCEKRHWKBEM-OAHLLOKOSA-N 405.520 2.613 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95795775 HLZWKGXVCVSAJO-CQOQZXRMSA-N 419.525 2.826 0 1 HFAF C[C@H](O)C1CCN(c2ccnnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168898 GYYVYUUOYVYQDC-INIZCTEOSA-N 405.502 2.890 0 1 HFAF N[C@H](COc1cccc2ccc(=O)[nH]c12)CN1CCC2(CC1)Cc1cc(F)ccc1O2 103235637 NPRRMRYPBGEKBY-IBGZPJMESA-N 423.488 2.843 0 1 HFAF NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1ccccc1C(F)(F)F 143655257 XQUCGVHWRTZAFB-BQYQJAHWSA-N 424.397 2.905 0 1 HFAF COCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2c(F)ccnc21 203696015 HABISHBOTHQKOM-HNAYVOBHSA-N 418.513 2.642 0 1 HFAF c1cc(N2CCCNCC2)nc(-n2ncc3cnc(-c4cnn(C5CC5)c4)cc32)c1 211050561 NAXPQDDUXNEVAM-UHFFFAOYSA-N 400.490 2.814 0 1 HFAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-n2cnnc2)C1 219352827 RQOHJPRNTBWRPY-UHFFFAOYSA-N 408.771 2.928 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cc(C)ccn3)c(=O)n(C)n2)nc1 221925146 AGLJBKUSMQMENX-QAPCUYQASA-N 407.474 2.682 0 1 HFAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(F)cnc3[nH]2)c1 586951130 IMQDOTCEZUKWLA-UHFFFAOYSA-N 411.256 2.967 0 1 HFAF C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587094878 VMWCQKTVDOUIDW-LURJTMIESA-N 403.304 2.986 0 1 HFAF O=C1Oc2ccccc2C(=O)[C@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccco1 587561307 PQRACMXRJTTXCS-RHSMWYFYSA-N 417.377 2.773 0 1 HFAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cccc(OC4CCCC4)c3)N2C(=O)[C@@H]2CCCN12 963222615 ZDPBDGSGEOXSOC-ZJOUEHCJSA-N 406.486 2.578 0 1 HFAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)nn5)cc4)c12)CCC3 1857544558 WSJDSGCJPBSAEB-UHFFFAOYSA-N 419.876 2.946 0 1 HFAF CC1=C[C@H](CNC(=O)Cn2cnnn2)[C@@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C 2356308428 RMJAYODUFNBZSM-IPMKNSEASA-N 421.549 2.773 0 1 HFAF CC(=O)O[C@@H]1C[C@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]2CCC=C(CO)[C@@]12CO 2356317201 WZXDYFGAPXFFEI-NJCZFWPFSA-N 404.459 2.533 0 1 HFAF CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](C)(O)[C@H](O)C[C@H](O)C=CC=C[C@@H]1CCC[C@H](O)C1 2356325427 XNMHAPGNSVZRGY-RHMWENQZSA-N 420.546 2.577 0 1 HFAF CCC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@H]1C 2356382483 CAFPEYWNLASVHQ-DVYRANQTSA-N 400.556 2.570 0 1 HFAF CC=C(C)C(=O)OC[C@](O)(COC(C)=O)c1ccc(COC(=O)[C@@H](C)CC)cc1O 2356506054 ZTELBTFOOYVYJN-RCDICMHDSA-N 422.474 2.742 0 1 HFAF Cc1cccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)c1 6752453 KTRJHCAFTBJRAL-UHFFFAOYSA-N 423.557 2.768 0 3 HFAF O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)Nc1cccc(C(F)(F)F)c1 8591345 LATCKWOUMARDTM-UHFFFAOYSA-N 405.380 2.977 0 3 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)c(F)c1 58581592 VQDSYSHRRXTEOA-UHFFFAOYSA-N 400.429 2.675 0 3 HFAF COc1ccc(CCNC(=O)[C@@]2(C)CON=C2c2ccc(N(C)C)cc2)cc1OC 770255 AOIAATPTDZMUMY-QHCPKHFHSA-N 411.502 2.869 0 1 HFAF CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@]12CO2 2389521 XLACUABANMZLCJ-CIQXWFTPSA-N 422.474 2.662 0 1 HFAF biogenic COC[C@H]1CCCN1C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1 3976970 PETARVSUFSTELX-LLVKDONJSA-N 420.267 2.585 0 1 HFAF N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1 100988835 RIZTTWNWHUZNED-ZENOOKHLSA-N 415.481 2.854 0 1 HFAF CCCCCCNC(=O)CC(=O)N[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26494520 VWZYGNQGQIOGPD-XLNVYTSRSA-N 408.539 2.936 0 1 HFAF CC(C)(Cc1cc2ccccc2[nH]1)NC[C@@H](O)COc1ccc(S(C)(=O)=O)cc1 28135806 KLZCESWDBAOIQR-GOSISDBHSA-N 416.543 2.922 0 1 HFAF CC(C)Cc1ccc([C@H](C)C(=O)OCN2C(=O)[C@H](CC(C)C)N(C)S2(=O)=O)cc1 64373555 WKGGGZDAZZWCOX-LPHOPBHVSA-N 424.563 2.923 0 1 HFAF COc1ccccc1N1CCN(Cc2cn3cc(C)cc(N4CCOCC4)c3n2)CC1 35969406 UKYZTZPUJPHXDZ-UHFFFAOYSA-N 421.545 2.810 0 1 HFAF COc1cc2[nH]c(C)c(CCN3CCN(NC(=O)c4ccccc4)CC3)c2cc1OC 39219498 VRITVKLGQMKUPG-UHFFFAOYSA-N 422.529 2.999 0 1 HFAF COc1cc(C[C@H]2COC(=O)[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 14437765 LSSNBHGWOAHIQS-GJZGRUSLSA-N 416.426 2.721 0 1 HFAF biogenic CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F 72181322 GYLIYTYOJLSGCW-UHFFFAOYSA-N 409.418 2.702 0 1 HFAF COc1cc(F)cc(N(CCO)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1 219356955 BTNQULFFKVGNOL-UHFFFAOYSA-N 423.448 2.764 0 1 HFAF COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(C)c(C)c2)cc1 43178291 JFTNAHZEOMLTPQ-FQEVSTJZSA-N 417.531 2.798 0 1 HFAF CCCCNC(=O)[C@@H](CC(C)C)N1C(=O)c2cc(NC(C)=O)ccc2NC(=O)[C@@H]1C 45369857 HDPHPPBHGKAPBY-IFXJQAMLSA-N 416.522 2.759 0 1 HFAF Cc1cccc(N2CCN(CCC(=O)N3c4ccccc4C[C@@H]3C(=O)N(C)C)CC2)c1 84724658 TZDFFONSGFEBSP-HSZRJFAPSA-N 420.557 2.553 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O 82220549 GYSOZLOSJOMRSO-KMKLNYIKSA-N 416.562 2.933 0 1 HFAF CN1C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@]12C(=O)Nc1ccc(Cl)cc12 195497093 VBNFXJIUPYMOSA-RISOHXOYSA-N 416.264 2.892 0 1 HFAF C/C=C(\C)C(=O)O[C@H]1C=C(CO)[C@H](OC(=O)/C(C)=C/C)[C@H](OC(C)=O)[C@H]1C(C)C 238732200 CUSTUSNKTKJKCL-VBCAGKPSSA-N 408.491 2.879 0 1 HFAF CNC[C@@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95833777 XUYFXIIDSZXKSN-FTRWYGJKSA-N 417.550 2.645 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@H](C)O)cc1 586933991 APDHVNOYSZPBAI-SJCJKPOMSA-N 418.519 2.664 0 1 HFAF O=C1COc2cc3nc(-c4cc(Cn5ccc(C(F)(F)F)n5)on4)[nH]c3cc2N1 587119842 IEOITMTZFCJSIZ-UHFFFAOYSA-N 404.308 2.812 0 1 HFAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(F)cc(Br)c2[nH]1 586957859 DQXNLMWHSXUUDE-HNNXBMFYSA-N 414.256 2.933 0 1 HFAF CS(=O)(=O)C[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608184 PVFPJGKJQAKMFS-GHTZIAJQSA-N 411.435 2.689 0 1 HFAF CCOC(=O)[C@]1([C@@H]2CCCC2=O)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962695005 BZWOCAHMDLIDJJ-CDNVCLAFSA-N 417.355 2.571 0 1 HFAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3cc4ccccc4o3)(C(O)O)N12 962667453 NYIJHXGGYBNVBB-ZEQRLZLVSA-N 418.449 2.634 0 1 HFAF CC(C)Oc1ccc(CC[C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963215874 NTOKNNKKBNTYKG-AABGKKOBSA-N 408.502 2.629 0 1 HFAF CC1=C([C@@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)Cn2nnnc2N1C 962700717 KGXYOZCJOQJMGQ-JLTOFOAXSA-N 400.527 2.815 0 1 HFAF Cc1cnc(Cn2cnc3c(Cl)nc(N)nc32)c(C)c1I 14974606 CQDQVQZAUBBHPH-UHFFFAOYSA-N 414.638 2.727 0 1 HFAF O=C(NCc1c(F)cccc1F)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C[C@@]23C=C[C@H]1O3 201453203 WYJZLRPZVQEAQV-AWWSKVOZSA-N 410.420 2.563 0 3 HFAF O=C(NCCc1ccccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857553242 YEXGJRWIKJUUHS-UHFFFAOYSA-N 406.515 2.719 0 1 HFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCN1CCOCC1 4151962 VAIIDIOSIGVQPS-GGAORHGYSA-N 423.513 2.626 0 1 HFAF CN1CCN(c2nc3ccc(-c4cccs4)cc3nc2N2CCN(C)CC2)CC1 26160548 YWNUSIPGHUEXHO-UHFFFAOYSA-N 408.575 2.862 0 1 HFAF COc1cc2c(cc1OC)[C@]1(Cc3ccc4c(c3[C@@H]1OC(C)=O)OCO4)N(C)CC2 31501067 HTLXWDJBTOCUFB-GOTSBHOMSA-N 411.454 2.976 0 1 HFAF biogenic O=C(O)C[C@H](NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccccc1F 62224151 AIVWIPWXQBLMLY-IBGZPJMESA-N 413.449 2.522 0 1 HFAF COc1ccccc1NC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O 69058767 UFFRPRVHAAOOTI-QGZVFWFLSA-N 418.494 2.721 0 1 HFAF COC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 72175633 FCYHTXNOOJBITO-QGZVFWFLSA-N 415.471 2.661 0 1 HFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C 95701478 GXGOFMFIUNYHNH-FIKGOQFSSA-N 422.591 2.974 0 1 HFAF CC1(C)CC(NC(=O)CCCC(=O)Nc2ccc(O)c(C(=O)O)c2)CC(C)(C)N1[O] 101268958 DCYFVWFWQLZGNF-UHFFFAOYSA-N 420.486 2.683 0 1 HFAF COc1cc(-c2cc3ncccc3c(OC[C@@H]3CNC(=O)C3)n2)cc(OC)c1OC 141878084 WDWSNLBHZHEKLL-ZDUSSCGKSA-N 409.442 2.838 0 1 HFAF Cc1ccc(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1 169687185 VLKYCYREEVDMMP-SFTDATJTSA-N 416.481 2.937 0 1 HFAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-n2nccn2)C1 219418150 UCNZYLYQNDRLSY-UHFFFAOYSA-N 408.771 2.928 0 1 HFAF COC(=O)c1cc(C[C@@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)ccc1OC 473128328 ZCVCUVRUPGQUOU-CYBMUJFWSA-N 416.426 2.942 0 1 HFAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 586930179 HFKDTOIIUIUYFP-UHFFFAOYSA-N 400.460 2.591 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(-c3cnn4cccc(Br)c34)[nH]c12 587006992 UDMMKTZLGKEAPJ-UHFFFAOYSA-N 420.292 2.890 0 1 HFAF COC(=O)c1cc2c(nc1O)CC(C)(C)C[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962891422 DVIGKKCCVMVSKL-AOMKIAJQSA-N 414.433 2.528 0 1 HFAF COc1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)cc(OC)c1OC 1772583178 RKWVVQYFQLTHSM-UHFFFAOYSA-N 415.442 2.779 0 1 HFAF O=C([C@@H]1CCCN(c2ccc3nc(C4(c5cncnc5)CC4)[nH]c3n2)C1)N1CCCC1 1772618683 SITWJBXDUOIYSQ-MRXNPFEDSA-N 417.517 2.667 0 1 HFAF CN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)C1 1857580135 WCEZQWLUIBDYGT-INIZCTEOSA-N 409.559 2.958 0 1 HFAF N=c1ccc(CNC(=O)Nc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c[nH]1 1857640043 JMIYTUHCNXXODK-UHFFFAOYSA-N 401.426 2.612 0 1 HFAF COC(=O)[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3CC[C@@H]12 2356484967 NTVWWGZHLSTRMP-VDBXLYCDSA-N 421.578 2.776 0 1 HFAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@@H]([C@](C)(O)CCCCO)O3 2356579417 BOXWJDJXOPFDHF-PGRDOPGGSA-N 404.459 2.765 0 1 HFAF O=C(NCc1ccccc1)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12 2356866215 WEIZJTZVICZQIC-XRXFAXGQSA-N 423.517 2.580 0 1 HFAF CCN(CC)CCCN(C)C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O 6802309 ANJQNGLOTKKKRR-UHFFFAOYSA-N 421.545 2.573 0 3 HFAF C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1 13478822 BCWJCPLVZJXHAC-SJQFHPSRSA-N 424.501 2.507 0 3 HFAF CC1CCN(C(=O)c2[nH]cnc2C(=O)NCCCCCNC(=O)OC(C)(C)C)CC1 36388177 TYSVFMUZIWNAFV-UHFFFAOYSA-N 421.542 2.707 0 3 HFAF CN1[C@H](Cc2ccccc2)COc2cc(N3CCSCC3)ccc2S1(=O)=O 96020524 HMQJHKJXLBAEOB-GOSISDBHSA-N 404.557 2.864 0 3 HFAF CC[C@@H]1O[C@H]2O[C@@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@@H](O)[C@@]2(C)[C@]1(C)O 13373887 GPXPJKFETRLRAS-LHOJXGHSSA-N 418.486 2.734 0 1 HFAF in-man CCN(CC)CC(=O)Nc1c(C)cc([C@]2(c3ccccc3)NC(=O)NC2=O)cc1C 45352597 AVNFUSOJFVYIKE-QHCPKHFHSA-N 408.502 2.667 0 1 HFAF CC(C)S(=O)(=O)N1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72101720 MHSHLSRVHOFCBJ-SFHVURJKSA-N 412.918 2.714 0 1 HFAF Cc1nn2c(=O)cc(N3CCO[C@@H](C)C3)nc2n1Cc1cccc(Cl)c1Cl 84596884 XAWLMFFLUSASPB-NSHDSACASA-N 408.289 2.780 0 1 HFAF CC(C)C[C@H](CO)Nc1nc([S@@](=O)Cc2ccccc2)nc2[nH]c(=O)sc12 95605601 QORPNJQYKGLIAV-PFUSGODGSA-N 406.533 2.506 0 1 HFAF CC(=O)Oc1ccc(/C=C/S(=O)(=O)NCc2ccc(C)cc2)cc1OC(C)=O 96917410 CEUPBNKNAUORIP-ZHACJKMWSA-N 403.456 2.936 0 1 HFAF CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c(=O)c1=O 101595771 FWSYSJUGLNYDIH-UHFFFAOYSA-N 422.489 2.607 0 1 HFAF O=C1C2=C(SCCS2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1 103279261 YIVNANYLXSQEDS-UHFFFAOYSA-N 403.573 2.649 0 1 HFAF COc1ccccc1C(=O)NCCN1CCN2Cc3[nH]c4ccccc4c3C[C@@H]2C1 103281968 QBJBVIJIFCOZBE-QGZVFWFLSA-N 404.514 2.649 0 1 HFAF O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c12 114873220 MXZILTYUQNZUTJ-UHFFFAOYSA-N 423.299 2.879 0 1 HFAF Cn1c(=O)n([C@H]2CC[C@H](O)CC2)c2c3nc(-c4cnc5[nH]ncc5c4)ccc3ncc21 118537249 SRIMYUDGKMDALL-GASCZTMLSA-N 415.457 2.698 0 1 HFAF COc1cccnc1Nc1ccc2c(c1)[C@@]1(COC(N)=N1)C1(COC1)C1(CCC1)O2 149351310 WWHBQSJSWHAQSI-QFIPXVFZSA-N 408.458 2.706 0 1 HFAF NC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CN(C(=O)NC1CCOCC1)CC2 223380015 DUFANWDLLOMTJI-UHFFFAOYSA-N 420.872 2.751 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@]12O 257609503 WPPUBSWJDJKYDK-VLARGRTGSA-N 418.530 2.756 0 1 HFAF COc1ccccc1-n1c(C)nc2ccc(C(=O)c3c(C)nn(C)c3O)cc2c1=O 299831520 DWTNHCILMQMVCQ-UHFFFAOYSA-N 404.426 2.681 0 1 HFAF CCCc1cc(=O)oc2c1c(OCCN1CCOCC1)cc1oc(C(=O)O)cc12 299859006 VDYGGYAJJRTVDW-UHFFFAOYSA-N 401.415 2.901 0 1 HFAF O=C(Cc1c[nH]c2ccccc12)NCc1cn(CC(=O)Nc2ccccc2Cl)nn1 1772658052 OZBCCTRKCIFQTM-UHFFFAOYSA-N 422.876 2.910 0 1 HFAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NC(=O)c2ccc(Cl)cc2)CN(C)C(=O)C1 2356469913 GOBUHPGXRLAQFV-FUHWJXTLSA-N 407.942 2.955 0 1 HFAF O=C(NCc1ccco1)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccc(F)cc2)nn1 2356869253 XKDVLBXCSFKRIM-QRFRQXIXSA-N 409.465 2.704 0 1 HFAF Cc1c(OCC(=O)NCC2CCC(C(=O)O)CC2)ccc2c3c(c(=O)oc12)CCC3 2115530 QNTBHYIWBSPSMN-UHFFFAOYSA-N 413.470 2.976 0 3 HFAF biogenic COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@H](O)C(F)(F)F)c(F)c1 29128643 PYQVBEAYNAXQOE-HNNXBMFYSA-N 403.303 2.958 0 1 HFAF CN(C)c1ccc(NC(=O)Nc2ccc(Cn3cc4c(=O)[nH]cnc4n3)cc2)cc1 40861201 VCYINKPTIDWUAH-UHFFFAOYSA-N 403.446 2.878 0 1 HFAF CCCCOc1ccc2cc(S(=O)(=O)N(C)[C@H](CCC(=O)O)C(=O)O)ccc2c1 40863648 CPQSKSUFCNOODP-GOSISDBHSA-N 423.487 2.957 0 1 HFAF CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2NC1=O 96269447 CNYIDMCVOYTEIU-GOSISDBHSA-N 407.879 2.991 0 1 HFAF CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)OCCO[N+](=O)[O-])CC1 103068629 YFWDZWDPWNKPNQ-CEXWTWQISA-N 406.479 2.928 0 1 HFAF O=c1[nH]c(O)c(-c2cc(Cl)ccc2S(=O)(=O)NCCCc2ccccc2)[nH]1 169712816 GBBYUIDRYGAQCS-UHFFFAOYSA-N 407.879 2.640 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CN(C(=O)OC(C)(C)C)CC[C@@H]1C(=O)O)[C@@H](C2)C3=O 587439959 XSGXXDSDIIARPO-YPENRWOSSA-N 403.431 2.523 0 1 HFAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@]2(CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)N1 962913715 RKAWWEFIKARBBF-IGMHASDESA-N 408.429 2.859 0 1 HFAF O=C([C@@H]1CCCN(c2ccc3nc(C4(n5cccn5)CC4)[nH]c3n2)C1)N1CCCC1 1772621449 UUSGQOZPRUKTDW-MRXNPFEDSA-N 405.506 2.531 0 1 HFAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc1OC 1911572913 FLIMRTXUPYBMEM-QGZVFWFLSA-N 409.490 2.745 0 1 HFAF CCC=CC[C@H](O)CC(=O)O[C@@H]1CCN2C[C@H]3C[C@@H](CN4C(=O)CCC[C@@H]34)[C@@H]2C1 2356741330 COEBHSNHYKFGAA-SSFAQJFESA-N 404.551 2.501 0 1 HFAF COc1cc(CC[C@H](C[C@H](O)CCCCCNC[C@H](C)O)OC(C)=O)ccc1O 2356775230 JMROYKIYSOSHIO-PWIZWCRZSA-N 411.539 2.547 0 1 HFAF O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)Nc1cccc(Cl)c1Cl 61926482 AFBWYXWTTANTFW-LPEHRKFASA-N 405.263 2.672 0 3 HFAF CCOc1ccc2nc(NC(=O)CCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)sc2c1 4564598 TWAFMDVQHSGGHE-FRVJLOGJSA-N 411.483 2.831 0 1 HFAF Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](CO[P@@]2(=O)OCc3ccccc3O2)O1 5939620 SJHVTCCHAAPXIX-BTLMQPNFSA-N 401.319 2.596 0 1 HFAF O=C(Cc1cccnc1)N1CC[C@@H]2N=Cc3c(nn(-c4ccc(Cl)cc4)c3O)[C@@H]2C1 27082915 FBBGZDOIPFFHLI-MOPGFXCFSA-N 421.888 2.986 0 1 HFAF C[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)C[P@@](=O)(O)[C@@H](C)N)C(=O)O 27103915 CWJPVKSBGVPXRD-DOXZYTNZSA-N 418.430 2.677 0 1 HFAF O=C(O)CN1C[C@H](c2ccccc2)CC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O 27424732 SRXWWKBGTWHZIG-HKBOAZHASA-N 424.497 2.521 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 28471017 WMRSRBAGXHRVKS-JSJNYSNDSA-N 415.921 2.591 0 1 HFAF COc1ccccc1N1CCN(CCCCNC(=O)c2cn3ccccc3n2)CC1 38225508 KDYAMWXNWWOJBI-UHFFFAOYSA-N 407.518 2.675 0 1 HFAF COc1ccc(C(F)(F)F)cc1-n1c(CN2CCNCC2)nc2ccccc2c1=O 72124527 MRNMAAQHIHYDLT-UHFFFAOYSA-N 418.419 2.818 0 1 HFAF Cn1cnc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c1 95588911 CMULEYGZXCSGTH-RBBKRZOGSA-N 406.530 2.647 0 1 HFAF Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95795057 OYTAUEGCMGTHPC-FUDKSRODSA-N 407.514 2.751 0 1 HFAF O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1 95894259 LGPPSARFXWHGGM-VSKRKVRLSA-N 417.440 2.850 0 1 HFAF COCCc1nc([C@H]2CCCO2)c(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)s1 103247069 OVVKSNLMLNTODV-UQSNSUEUSA-N 406.548 2.853 0 1 HFAF N[C@H]1C[C@@H](F)CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C1 142894460 UEPZXHSQXVBLNH-KGLIPLIRSA-N 422.443 2.945 0 1 HFAF Nc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)nc(N)n1 146985416 DUIYQEGWIKOTCS-UHFFFAOYSA-N 416.420 2.739 0 1 HFAF CN1C(=O)[C@H](C(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2S1(=O)=O 150206765 ZRCZMHCAEFDMIM-AWEZNQCLSA-N 400.790 2.501 0 1 HFAF COC(=O)C[C@]1(CNC(=O)OCc2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587385989 GINUXZZHFVYLDX-QFIPXVFZSA-N 412.442 2.771 0 1 HFAF CCOC(=O)C[C@@]1(c2ccn(C)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580094 GZFAMOUUIVONJO-UGKGYDQZSA-N 408.410 2.936 0 1 HFAF CC1=C[C@]2(CC(=O)N1CCC(=O)O)N[C@H](C)Cc1ccc(F)c(Br)c12 587762045 WVOCMGDBCPVFBU-MLCYQJTMSA-N 411.271 2.929 0 1 HFAF CN1C(=O)C[C@@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(Cl)ncc21 962772383 WBTBRIJIPUZIHL-UGSOOPFHSA-N 409.795 2.991 0 1 HFAF CSc1ncc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(N)n1 963139580 HKFYMSVUSXXECQ-WDEREUQCSA-N 423.520 2.573 0 1 HFAF Cn1ncnc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963416888 OMXRJGYOWMOJLG-PKOBYXMFSA-N 401.426 2.538 0 1 HFAF C[C@]1(O)CCN(Cc2cncnc2)[C@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 2356288975 NNAASQKSUUNJPV-DYXWJJEUSA-N 400.548 2.911 0 1 HFAF COc1cc(NC(=O)C[C@@]2(C)N=C(c3ccc4c(c3)OCO4)N(C)O2)cc(OC)c1 205218017 POMSBUNWTGWYDV-NRFANRHFSA-N 413.430 2.801 0 3 HFAF CC[C@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1cc[nH]n1 64559537 VKQOQWWJCCFELL-JTQLQIEISA-N 402.760 2.798 0 1 HFAF Cc1cc(OC(=O)C(C)(C)CC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1 95555576 WSWNRDWOVYEYIJ-OAHLLOKOSA-N 422.394 2.678 0 1 HFAF CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1cn[nH]c1 96272660 CPDRDZZZFNTJCE-GFCCVEGCSA-N 407.463 2.606 0 1 HFAF Cc1cc(=O)n(C(=O)c2ccccc2)c(=O)n1[C@@H]1C=C[C@H](OC(=O)c2ccccc2)C1 103300254 QBGKCZFPOUZZKD-UXHICEINSA-N 416.433 2.734 0 1 HFAF Cc1noc(-c2ccccc2C(=O)N2C[C@@H]3CN(c4nc(C)c(C)c(C)n4)C[C@H]3C2)n1 116822944 UEXMLWSUGSJPRM-QZTJIDSGSA-N 418.501 2.969 0 1 HFAF CNS(=O)(=O)c1ccc(N2CCCC(F)(F)C2)c(Nc2nc[nH]c3nccc2-3)c1 146122253 VGLUBYVVGKUHCL-UHFFFAOYSA-N 422.461 2.797 0 1 HFAF O=C(C[C@@H]1CCCO1)N1CC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166128244 MMYWIXLGWUSURT-FQEVSTJZSA-N 422.485 2.788 0 1 HFAF O=C(O)COc1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1 299866160 OOIOJHGTQKYDBE-UHFFFAOYSA-N 408.458 2.848 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)NC[C@@H]4CCCO4)cc1)[C@@H](C2)C3=O 587432423 LTXKGPAPGTXNOM-WVMBUTMQSA-N 423.465 2.858 0 1 HFAF N[C@@H](C(=O)N[C@H]1CN(c2ccccc2)C1=O)c1ccc(OCc2ccccc2)cc1 1857558109 HVUOIXVLPIIDQS-FCHUYYIVSA-N 401.466 2.797 0 1 HFAF COc1ccc(CN2CCN(Cc3ccc(OC)cc3)[C@@H](Cn3cncn3)C2)cc1 1857754526 NRDXHEOREOQEPD-OAQYLSRUSA-N 407.518 2.682 0 1 HFAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5OC(C)=O)N3[C@@H]1OC(C)=O 2356698643 GSRQQKLTXCUIFV-YQPHBOPWSA-N 410.514 2.696 0 1 HFAF COc1cc(OC)cc(C(=O)NC[C@@H]2CCCN(C(=O)c3csc(C)n3)C2)c1 11953686 VNTDXOHJALGRHI-AWEZNQCLSA-N 403.504 2.751 0 3 HFAF O=C(Nc1ccn(CCCNCCc2ccccn2)c(=O)n1)OCc1ccccc1 61922402 PEIZWBGKFNKPFC-UHFFFAOYSA-N 407.474 2.609 0 3 HFAF COc1ccc(NC(=O)[C@H]2[C@@H](C(=O)NCc3ccccn3)[C@H]3C=C[C@H]2C3)c(OC)c1 101903680 LEZRGZQBGYDUTI-LATRNWQMSA-N 407.470 2.792 0 3 HFAF CN(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 2468691 AYYMTBFBSMMOAJ-VXKWHMMOSA-N 404.514 2.767 0 1 HFAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)[C@@H]1c1cn(C)c2ccccc12 4793157 ALEGFYGIVIGZTN-VXKWHMMOSA-N 403.482 2.948 0 1 HFAF Cc1cccc(NC(=O)OCc2ccccc2)c1C(=O)N[C@H](CC(=O)O)C(=O)CF 28825301 USKFXMVLJQGYBN-MRXNPFEDSA-N 416.405 2.855 0 1 HFAF O=C1CC[C@H](N2Cc3ccccc3C2=O)C(=O)N1CSC(=S)N1CCCCC1 72175912 DEUVHFGEHUJBLK-INIZCTEOSA-N 417.556 2.622 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CN(C)C1 95796806 WYGDYSSFKWJKCK-OAQYLSRUSA-N 421.541 2.928 0 1 HFAF COc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccnc2)cc1 100092191 JOSDDGRPJPMVDQ-NPHXMPSESA-N 421.522 2.886 0 1 HFAF Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccn(C)n5)nn4C)ccc3[nH]2)n1 115831705 JRJABBAFCSKHSX-UHFFFAOYSA-N 416.445 2.590 0 1 HFAF C[C@H]1CN(c2ccncc2NC(=O)c2cccc(-c3ccccc3F)n2)C[C@@H](N)[C@@H]1O 139461310 OITXBDUMEJIICF-WTBBCNCBSA-N 421.476 2.679 0 1 HFAF C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(CC(=O)c3ccccn3)n[nH]c2C1(C)C 149176334 WBPMBARATFAREA-HOTGVXAUSA-N 422.533 2.569 0 1 HFAF C/C=C1/CN2CC[C@@]34C(=Nc5ccc(OC)cc53)[C@H]2C[C@H]1[C@@]4(COC(C)=O)C(=O)OC 238735264 UPPMLIZCEVCCQA-QTPVQFQSSA-N 424.497 2.796 0 1 HFAF COc1cccc(-c2cc(=O)c3cc(Cl)cc(NCC[C@H](O)CO)c3o2)c1N 299834062 TUBCJAVHOZSHBP-LBPRGKRZSA-N 404.850 2.859 0 1 HFAF CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCCO)cc1 299857665 OMVZRWSTCVAYPK-UHFFFAOYSA-N 421.471 2.588 0 1 HFAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1 586950147 QSKKSXDSZBIWEY-UHFFFAOYSA-N 424.276 2.986 0 1 HFAF O=C(N[C@@H](Cc1nc2cc(Br)ncc2[nH]1)C(=O)O)OCc1ccccc1 587203018 MNSSDZURKJVWLB-LBPRGKRZSA-N 419.235 2.643 0 1 HFAF O=C(N[C@@H](Cc1nc2cc(C(F)(F)F)ncc2[nH]1)C(=O)O)OCc1ccccc1 587204437 YOYUJXBALJJWHQ-LBPRGKRZSA-N 408.336 2.899 0 1 HFAF CC[C@]1(C2(C(=O)OC)CCOCC2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960456 GMBRVYRGFNEVKF-DJJJIMSYSA-N 417.836 2.792 0 1 HFAF COCN1CN([C@H]2CC[C@H](CNCC(F)F)CC2)c2c(c[nH]c3nccc2-3)C1=O 1772625766 QBTHBYXFMHOGCA-HDJSIYSDSA-N 407.465 2.752 0 1 HFAF COc1cc(C=C2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 2356479411 OOJSDEWTOLBIRE-AWEZNQCLSA-N 414.410 2.946 0 1 HFAF CCCc1ccc(C(=O)N2Cc3nnc(C(=O)NC)n3[C@@H](c3ccccc3)C2)cc1 205230717 WRQWGIBEJJARSF-LJQANCHMSA-N 403.486 2.836 0 3 HFAF C[C@@H](NC(=O)C1(N2Cc3ccc(-c4ccnn4C)nc3C2=O)CC1)c1ccccc1 206019992 UHKUFBNSXKWKEG-OAHLLOKOSA-N 401.470 2.848 0 3 HFAF C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cn2)C[C@@H](C)N1 1645209 VOYCIUPMLCDDCP-VXGBXAGGSA-N 414.412 2.549 0 1 HFAF COc1ccc(C(=O)NC[C@H]2Cc3cccc(-c4cncnc4)c3O2)c(OC)c1OC 12030224 SXNGLCLZIRYHHH-MRXNPFEDSA-N 421.453 2.903 0 1 HFAF COc1ccccc1N1CCN(C[C@H]2CSc3nc4ccccc4c(=O)n32)CC1 13780715 CCITXUSEXHWNOM-INIZCTEOSA-N 408.527 2.874 0 1 HFAF COc1cc(-c2oc3cc(O)c(OC)c(OC)c3c(=O)c2OC)cc(O)c1OC 33830799 LXQUCUQNRDUIPD-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic,in-vitro CC[C@]12C=CCN3CCc4c(n(c5cc(OC)c(OC)cc45)[C@](O)(C(=O)OC)C1)[C@@H]32 35241599 GYAJLKRIHSRXQY-AKIFATBCSA-N 412.486 2.746 0 1 HFAF biogenic N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)OCc1ccccc1)Cc1cc(F)c(F)cc1F 40845751 UJUJMICUTPQOHM-DNVCBOLYSA-N 419.403 2.694 0 1 HFAF CCCCNC(=O)c1ccc2c(c1)N=C(c1cccnc1)N(CCN1CCOCC1)C2 45368490 NSYYAMIUOSBKHV-UHFFFAOYSA-N 421.545 2.838 0 1 HFAF CC(=O)N(C)[C@H]1CCN(C(=O)Nc2ccc(N3CC[C@@H](N4CCC[C@H]4C)C3)cc2)C1 59260592 QIACIVDGXFNLRA-VOQZNFBZSA-N 413.566 2.834 0 1 HFAF COc1cccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)n1 116676598 UTCCNGMSUFFLCZ-UHFFFAOYSA-N 424.461 2.687 0 1 HFAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC)cc2C)ncn1 142358830 UYNFMYNBMBNMGW-UHFFFAOYSA-N 417.535 2.572 0 1 HFAF O=S(=O)(c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1)C(F)(F)F 587129470 ZQNHRAXWWXUVBE-UHFFFAOYSA-N 418.307 2.899 0 1 HFAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cccc(CC(N)=O)c1N)[C@@H](C2)C3=O 587433569 SHRMYLCDYGYXJP-UQBPGWFLSA-N 414.461 2.996 0 1 HFAF COC(=O)[C@H](C(F)(F)F)[C@@]1(C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634200 MLAJVLYRWLVAPI-YKHWKNEFSA-N 415.286 2.751 0 1 HFAF CCOC(OCC)C(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970325 RUPDBAFIWWULBY-KPZWWZAWSA-N 405.825 2.791 0 1 HFAF COc1ccc(Cl)c2c1CCN[C@]2(CCN1CCOCC1)c1cn(C)nc1C 963256839 GAZAEOGPVWIQAV-OAQYLSRUSA-N 404.942 2.502 0 1 HFAF COc1ccc(C(=O)COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)cc1 1772592567 WOPJUCJMNAERQS-UHFFFAOYSA-N 424.457 2.519 0 1 HFAF Cn1cnc2c1CN(c1cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c1)CC2 1772592842 ZPTFHUZGDICBQV-QFIPXVFZSA-N 418.541 2.781 0 1 HFAF C[C@H](c1ccc(F)nc1)n1cnc2ccc(-c3ccccc3S(N)(=O)=O)cc2c1=O 1857551739 LDPWAOPFCKRNCQ-CYBMUJFWSA-N 424.457 2.854 0 1 HFAF Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1 1857556423 UNBAKKOHLRSDAN-UHFFFAOYSA-N 422.553 2.814 0 1 HFAF COc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)nc1 1857603955 XMSVEIIPMXKOIP-UHFFFAOYSA-N 422.514 2.685 0 1 HFAF FC(F)c1ccnc(-c2nc(=NC3CC(F)(F)C3)[nH]c(=NC3CC(F)(F)C3)[nH]2)n1 1857649785 YNUDPCHEAJUNPU-UHFFFAOYSA-N 419.333 2.529 0 1 HFAF CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C(=N)N)cc1 1857752404 JKEIYLGSKQBAPC-SFHVURJKSA-N 402.520 2.755 0 1 HFAF Cc1ccccc1[C@@H]1C[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 2356286548 DQYVRVHAVDWROX-XSLAGTTESA-N 415.433 2.570 0 1 HFAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356300743 OHYHXRNLLXZQBU-ZCNNSNEGSA-N 415.534 2.924 0 1 HFAF CCOC(=O)N1CCN(C(=O)c2ccc(C[S@@](=O)c3cccc(C)c3)o2)CC1 6895176 DHPVKUQROCOMEN-NDEPHWFRSA-N 404.488 2.810 0 3 HFAF O=C(O)c1cccc(S(=O)(=O)NN2C(=O)CS[C@H]2c2ccccc2Cl)c1 5955479 QSWJGZBNYAJQNF-HNNXBMFYSA-N 412.876 2.506 0 1 HFAF CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)cc1 33362351 QTJKKPLBDJTILD-UHFFFAOYSA-N 405.502 2.743 0 1 HFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Cl)s2)cs1 82195832 PUXYEWBZLKDJBQ-GVXVVHGQSA-N 413.952 2.760 0 1 HFAF CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CCC[C@H](C)O 85628402 UVABTQPHQCPDLH-NBHGPNQESA-N 423.550 2.689 0 1 HFAF biogenic,in-vitro CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(Cc5cncnc5)C[C@@H]3N4)cc2)c1 100101369 YJOAPTAFUXROPK-BKFWDETESA-N 413.525 2.785 0 1 HFAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(OCc3ccncc3)c2c1=O 115626324 NHADWNHHANZTEO-UHFFFAOYSA-N 403.442 2.592 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 145656277 NULXWPZWUYBRCG-KKSFZXQISA-N 411.469 2.561 0 1 HFAF COc1ccc([C@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc1OC 199669582 XCYHMCSRVSWZDC-JOCHJYFZSA-N 407.466 2.948 0 1 HFAF COC(=O)/C(C)=C/C=C/[C@@]1(C)OC(=O)[C@]23C=C[C@@](C)(O)CC[C@]2(OC(C)=O)[C@H]1CC3 238745578 WYIMJLOGLKUJNQ-LSHKRLLPSA-N 418.486 2.777 0 1 HFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)c2cnccn2)C1 299875562 DDCRBIDVIWRUSN-SLYNCCJLSA-N 408.502 2.680 0 1 HFAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608706 SAODDBICDCSSON-WIYYLYMNSA-N 411.435 2.917 0 1 HFAF CCOC(=O)C[C@]1(C(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587798989 QQPBLQPQCPROKP-QGHHPUGFSA-N 402.260 2.834 0 1 HFAF CC[C@]1(c2cnc(NC(N)=S)nc2O)c2cccc(Br)c2CCN1C 963280674 OJEUJBCYIONNII-QGZVFWFLSA-N 422.352 2.742 0 1 HFAF CCNC(=O)c1c(C)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12 1772627053 BXLXHSYIIZXMMZ-UHFFFAOYSA-N 413.787 2.670 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOC[C@H]3C)c2cn1)c1ccccc1 1772653745 UCGANOLHPTZYGQ-RDTXWAMCSA-N 410.478 2.692 0 1 HFAF CCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C 1857608414 OLFIOHLFVSBURD-UHFFFAOYSA-N 400.450 2.601 0 1 HFAF O=c1c2ccccc2nnn1Cc1cc[n+](Cc2ccc(Br)cc2)cc1 1857614531 GTSRXQTXGVJCAP-UHFFFAOYSA-N 408.279 2.938 0 1 HFAF O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC(F)(F)C2)ccc1F 1857753479 NTLMMHADDCGYAL-UHFFFAOYSA-N 406.332 2.996 0 1 HFAF COC(=O)[C@H]1Cc2ncn(Cc3ccccc3)c2CN1C(=O)c1ccc(N(C)C)cc1 2356679676 ZXSVSSIIEGPESH-OAQYLSRUSA-N 418.497 2.738 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)c1cccc2ccccc12 61907736 RGJMUOISDVEKHB-JOCHJYFZSA-N 408.479 2.950 0 3 HFAF COc1cc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(N)=O)c3N2)cc(OC)c1OC 866736 JCEIILYDGXUEKT-GXFFZTMASA-N 400.357 2.668 0 1 HFAF COc1cc([C@H]2[C@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O 1774648 AENWJMFMEAIEOW-UXHICEINSA-N 402.406 2.952 0 1 HFAF CN1C(=O)N(Cc2nc3ccccc3n2CCCCO)c2ccccc2S1(=O)=O 28824550 KTFZPNMSLCWTHN-UHFFFAOYSA-N 414.487 2.570 0 1 HFAF Cc1cc(C)cc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1 29043548 ZAXIJRGAIZBJNF-UHFFFAOYSA-N 420.517 2.691 0 1 HFAF O=C(C1CCCCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccn1 95894723 BPUUUXSWLRTDPM-AKFKNWHVSA-N 419.525 2.907 0 1 HFAF NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(Cl)c1 96928854 PQEGPZMUFAJBNS-UHFFFAOYSA-N 403.685 2.931 0 1 HFAF Cc1nn(C)c2c1C[C@@]1(CC2)Cc2ccc(Br)cc2[C@]12N=C(N)N(C)O2 201230666 MEBFBGRYWYRHBD-RTBURBONSA-N 416.323 2.567 0 1 HFAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4ncc[nH]c-4n3)cc2)cc1 586944543 MDVVKZGCUZUQLQ-UHFFFAOYSA-N 407.455 2.653 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@H](O)c3ccc(Br)cc3)[nH]c12 586995767 OCTLHLKZGXDKOI-OAHLLOKOSA-N 410.293 2.657 0 1 HFAF O=C(O)CCN(CCc1nc2nc(Br)c[nH]c-2n1)Cc1ccccc1 587193822 SCJDDHUNNWGVIU-UHFFFAOYSA-N 404.268 2.586 0 1 HFAF Cc1ccc2c(c1)[C@@]1(N[C@H](C(=O)O)Cc3c1cnc1ccccc31)C(C(=O)O)=CN2C 963235885 WEGVJXFQAUKNLE-RDPSFJRHSA-N 415.449 2.804 0 1 HFAF CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C(=N)N)cc1F 1857637408 WCETYNWDASLNAX-SFHVURJKSA-N 420.510 2.894 0 1 HFAF CN(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CC[C@H]2[C@H](S(C)(=O)=O)C[C@H]1N2C 1911576172 VUZUOMXQVYVTPT-YYIAUSFCSA-N 406.470 2.665 0 1 HFAF COC(=O)CC[C@@H]1C(=O)CC[C@]2(C)[C@H]([C@H](C)CCC(=O)N[C@@H](C)C(=O)O)CC[C@H]12 2356534778 JEZJXAGKBYFVTH-CGMQYUCLSA-N 409.523 2.957 0 1 HFAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCN2CCOCC2)c1 766949 GOXNIVKJFKLWSJ-JTHBVZDNSA-N 423.513 2.626 0 1 HFAF COc1ccc(OC)c(CCNC(=O)[C@@]2(C)CON=C2c2ccc(N(C)C)cc2)c1 769881 CLTSVHPXEXUFOU-QHCPKHFHSA-N 411.502 2.869 0 1 HFAF CCNC[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 13649696 QETFYFHDHQIYIL-SNVBAGLBSA-N 422.888 2.845 0 1 HFAF O=C1O[C@@H](COc2cnccn2)CN1c1ccc(N2Cc3cccnc3C2)c(F)c1 40568312 CPODPPNENMCHLV-MRXNPFEDSA-N 407.405 2.935 0 1 HFAF CCOC(=O)C1=NO[C@H](c2ccc(N3CCN(C(=O)OCC(C)C)CC3)cc2)C1 40918060 PCFHYMJNQRWJOS-IBGZPJMESA-N 403.479 2.982 0 1 HFAF CCCN(C)C[C@@H]1Oc2ncc(-c3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95711075 BPESNTJMOWBTKP-FIKGOQFSSA-N 412.534 2.706 0 1 HFAF COc1ccc(N2CCc3c(NS(=O)(=O)c4cccc(F)c4)n[nH]c3C2=O)cc1 96916156 LVXTUZZJUFJINY-UHFFFAOYSA-N 416.434 2.561 0 1 HFAF COC(=O)[C@H]1CO[C@H](C)[C@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@H]12 238773368 IHJNYBLSZYDUNY-VVGPEUJGSA-N 414.502 2.928 0 1 HFAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3c(O)nc(O)nc3[nH]1)N2 587031554 ONEVQBCZRHJNDS-VKDKVYATSA-N 404.477 2.891 0 1 HFAF CC(C)(O)[C@@]1(c2ccc(OCCO)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962716509 UQAIZWUJVFNZFR-NQIIRXRSSA-N 423.431 2.718 0 1 HFAF Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1 1772614806 RONMYLLIYUXIFC-QPJJXVBHSA-N 403.486 2.966 0 1 HFAF COc1cc2c(cc1Cl)cc(C(=O)N[C@@H](CN)c1ccc(C(=O)O)cc1)n2C 1857562350 DHWYTTBKYYASIA-HNNXBMFYSA-N 401.850 2.968 0 1 HFAF CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1 95601966 VOICAQWJJPBEPU-IBGZPJMESA-N 406.490 2.707 0 3 HFAF Cc1c(C(=O)NCCN(C)c2ccccc2)sc2ncnc(N3CCOCC3)c12 2911643 SRHYKMDNOVLJFF-UHFFFAOYSA-N 411.531 2.703 0 1 HFAF Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CSCC(=O)O)C1 12603364 VYTJWOJKOUYZMZ-GDBMZVCRSA-N 403.479 2.974 0 1 HFAF biogenic O=C(CC[C@@]1(Cc2cccs2)CCC(=O)N1)NC[C@@H]1COc2ccccc2O1 14957291 JRTMNEAWBULDHD-VFNWGFHPSA-N 400.500 2.676 0 1 HFAF Cc1cn(COC(COCc2ccccc2)COCc2ccccc2)c(=O)[nH]c1=O 27109584 CDYXEMBIIKXNAW-UHFFFAOYSA-N 410.470 2.621 0 1 HFAF C[C@@H]1C(=O)N(C[C@H](O)COc2ccccc2)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]12 29474801 NQIIJIGBWBBHKA-UDDWMFPDSA-N 424.497 2.684 0 1 HFAF Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C 34391235 RLIRKBLVQDRMIA-UHFFFAOYSA-N 423.502 2.831 0 1 HFAF Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCCCN)cc1 40973640 JWUSGOVIHBEAEK-NRFANRHFSA-N 415.559 2.528 0 1 HFAF CC(C)OC(=O)N1C[C@@H]2Cc3[nH]ncc3[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 45285385 JEUCIDTXVVTLJA-GUYCJALGSA-N 424.910 2.580 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(N)c3)nc2n1 59258609 CEEGJYBBFDICFB-HOTGVXAUSA-N 420.517 2.724 0 1 HFAF CN1CCN(c2ccc(Nc3ncc(-c4cc[nH]c(=O)c4)n4ccnc34)cc2)CC1 73310794 ZVZVQBGWLHCMII-UHFFFAOYSA-N 401.474 2.580 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)NC[C@@H]1C 95679391 LFQBGDDBXZRPNM-AUSJPIAWSA-N 403.523 2.519 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4nccn4C)C[C@H]3C2)n1 116822407 FSJYWJFWTBGKNF-ROUUACIJSA-N 402.502 2.702 0 1 HFAF O=C(O)CCCNC(=O)c1ncc2cc(NC(=O)NCc3ccccc3)ccc2c1O 146699570 MSFVNLZXZIUXDT-UHFFFAOYSA-N 422.441 2.857 0 1 HFAF Cc1nc(C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c(-c2ccccc2)o1 200100731 PBPOKNAZEDJSCU-UHFFFAOYSA-N 408.418 2.758 0 1 HFAF CC[C@@H](C)CNC(=O)c1cncc(-c2ccc(CNC[C@@H]3CNCCCO3)cc2)c1 206767265 GTLMNTYJZMMITI-JPYJTQIMSA-N 410.562 2.993 0 1 HFAF CCN(C(=O)c1ccccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1 210452754 XQNBEBURKKIKTM-HNNXBMFYSA-N 420.452 2.611 0 1 HFAF CC(=O)Nc1ccc(Nc2nccc(-c3cnc(N[C@@H]4CCOC4)c(C#N)c3)n2)cn1 221164887 SZYMGCQCKRKJKS-QGZVFWFLSA-N 416.445 2.708 0 1 HFAF CN(C)S(=O)(=O)CCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586931806 KUYWGKUYLLNLKM-UHFFFAOYSA-N 416.219 2.658 0 1 HFAF CCOC(=O)Cc1ccc2nc(-c3nccnc3I)[nH]c2c1 587185928 AYYUKRDVSCJEDH-UHFFFAOYSA-N 408.199 2.730 0 1 HFAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CC(N)=O)c2ccc(Cl)cc21 587461356 KBHGHTJFGKGBRZ-OAQYLSRUSA-N 414.845 2.691 0 1 HFAF CCCc1c(O)ccc2c1O[C@@]1(C=C(c3nn[nH]n3)Oc3c(N)cccc31)CC2=O 587487941 WOVRDANZIPEQKE-OAQYLSRUSA-N 405.414 2.734 0 1 HFAF O=C(O)[C@H]1[C@@H]2C[C@@H](C[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)[C@H]1C(=O)O 587605591 BKVONNZUGHXBCJ-FUTVUDCFSA-N 410.378 2.534 0 1 HFAF CCOC(OCC)C(=O)C[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970341 RUPDBAFIWWULBY-XIKOKIGWSA-N 405.825 2.791 0 1 HFAF COC(=O)C[C@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963228483 SCLOUHFFIKGCNC-NZQKXSOJSA-N 406.438 2.649 0 1 HFAF Cc1cc(C)nc(OC2CN([C@@H](C)c3nc(O)c4cnn(C5CCCC5)c4n3)C2)n1 1772655605 RUWDJZZKOGNTQI-AWEZNQCLSA-N 409.494 2.878 0 1 HFAF O=C(N[C@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2C1)c1cccc(F)c1 2356321559 AQZABGIUWANMIX-WMLDXEAASA-N 401.825 2.834 0 1 HFAF CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)[C@H](O)[C@H]1O 2356549985 JBSMTOQVTJOQST-DYTYYMGISA-N 410.551 2.888 0 1 HFAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C[C@]3(OCC)OC(=O)C(C)=C3[C@@H]3OC(=O)[C@@H]1[C@@]23C 2356640577 HYRIBJKURUMLHW-OJVNYNGZSA-N 404.459 2.832 0 1 HFAF O=S(=O)(Cc1ccccc1)NC[C@@H]1CCCN(Cc2ccc3nonc3c2)C1 13545305 IQQWWCFVOYIZOQ-SFHVURJKSA-N 400.504 2.554 0 3 HFAF CN(CCNC(=O)CN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21)C1CCCCC1 6796421 HNRPAPJCEMOJTH-JOCHJYFZSA-N 422.529 2.929 0 1 HFAF CN1C(C(=O)Nc2nccs2)=C(O)c2c(c3cc(Cl)ccc3n2C)S1(=O)=O 13605487 WZEOXDHUZFWSDF-UHFFFAOYSA-N 424.891 2.788 0 1 HFAF O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)C2=O 13815963 OMAIIMAMRORHQJ-CQSZACIVSA-N 407.300 2.696 0 1 HFAF CC(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@@H]12 25435116 WLBWKXFSHADHLE-WZYRSQIMSA-N 416.481 2.893 0 1 HFAF biogenic COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H](NCC(C)=O)CC2 35933176 FYIRYBAUJFPPIY-KRWDZBQOSA-N 413.470 2.914 0 1 HFAF CCOc1cc(O[C@@H]2CCOC2)c(F)c([C@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1 62027141 PGYOHIAQCFZQDK-KUHUBIRLSA-N 417.437 2.914 0 1 HFAF NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)c1ccccc1 68204250 FRTFBLDBKLPEEG-VQTJNVASSA-N 406.461 2.785 0 1 HFAF Cc1ccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)o1 73222951 WEDKOJTTZUJUBS-SVDKCWMDSA-N 422.528 2.986 0 1 HFAF CN(C)C(=O)C1CN(C(=O)c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)C1 144718007 TWWPWYLPCNMFAS-FQEVSTJZSA-N 404.388 2.625 0 1 HFAF O=P(O)(O)[C@](O)(c1ccc(Br)cc1)[P@@](=O)(O)Oc1ccccc1 169309286 CZCSUQQKROWDKW-CYBMUJFWSA-N 423.092 2.994 0 1 HFAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)o1 586932281 ZEJMJEHAXBXCAB-UHFFFAOYSA-N 414.237 2.534 0 1 HFAF COc1cc(F)ccc1N=c1nc[nH]c2sc(C(=O)N3CCOCC3)c(C)c12 1857541623 YOICALDPRRVCGE-UHFFFAOYSA-N 402.451 2.785 0 1 HFAF CC1(C)CN(C(=O)c2ccccc2F)C[C@H]2CN(C(=O)Cc3ccccc3)CCN21 2356468517 GPHDXWDZYJNWNQ-LJQANCHMSA-N 409.505 2.816 0 1 HFAF CCN1C(=O)N(S(=O)(=O)C(F)(F)F)[C@@H](c2ccccc2)C(C(=O)OC)=C1C 13816408 VIWUGIXXBLYAGF-ZDUSSCGKSA-N 406.382 2.782 0 3 HFAF CCCCS(=O)(=O)NCC1CCN(C(=O)C(=O)c2cc3ccccc3o2)CC1 199718991 USHZKUDLCCKKEK-UHFFFAOYSA-N 406.504 2.574 0 3 HFAF O=C(NCCCN1CCCC1=O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 2493899 RFLOJWXLOXEJSF-PKTZIBPZSA-N 417.509 2.652 0 1 HFAF CNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@H]1[C@@H]2C 3840514 LQOQNSPMKPJWKL-DIYSIFBESA-N 407.580 2.733 0 1 HFAF biogenic Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C[C@H]2C)c1 20902360 LMYHGVVWJBEUSE-GOSISDBHSA-N 420.517 2.771 0 1 HFAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OCc3ccccc3)[C@H]2SC1 26504273 YNVQQQIHBWISCY-PKOBYXMFSA-N 419.499 2.646 0 1 HFAF CCOC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 45299001 KYOMRUOJDCTMFN-UHFFFAOYSA-N 417.429 2.736 0 1 HFAF CN[C@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@H](O)CNC(C)C)ccc4[C@H]3CC[C@@]21C 66065859 INDSVYOREPTGPP-HOASQCIJSA-N 416.606 2.839 0 1 HFAF COC(=O)C1=CC[C@]23CC[C@](C)([C@@]2(O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 71789807 YCHNYKGPYDRINP-POTUDCGASA-N 404.459 2.690 0 1 HFAF Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCS(=O)(=O)CC1 72181539 CAFLYADBHMSVLL-UHFFFAOYSA-N 424.522 2.953 0 1 HFAF C[C@H](O)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168771 VXXQDDCUNPNSAM-INIZCTEOSA-N 405.502 2.890 0 1 HFAF CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(C)(C)N1[O] 101497068 OGPGDXJNUSGCSG-UHFFFAOYSA-N 419.980 2.641 0 1 HFAF NC(=O)c1cc(NC(=O)NCC(=O)O)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114593400 HUELGTRGHKSWNQ-UHFFFAOYSA-N 424.388 2.985 0 1 HFAF O=C1NCCN1CCNc1nn2c(-c3cccc(OC(F)(F)F)c3)cnc2s1 117606102 LCJLHDSAFHLTAT-UHFFFAOYSA-N 412.397 2.794 0 1 HFAF COC(=O)C(CC1=C(c2ccc(OC)cc2)CC(C)(C)ON1C(C)=O)C(=O)OC 299839686 SFSFTLQXRNDQMS-UHFFFAOYSA-N 405.447 2.721 0 1 HFAF Cc1c(F)cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1F 587133306 SKLDTCDDDXNRTN-UHFFFAOYSA-N 400.429 2.567 0 1 HFAF Cc1ccc2c(c1)[C@]1(N[C@@H](C(=O)O)Cc3c1cnc1ccccc31)C(C(=O)O)=CN2C 963235884 WEGVJXFQAUKNLE-HYBUGGRVSA-N 415.449 2.804 0 1 HFAF CN1[C@H]2COC[C@H]1CC(NC(=O)c1cn([C@H](F)C(F)(F)F)c3ncccc13)C2 1772615370 UNGRTRDQFJALMZ-QFSBIZTOSA-N 400.376 2.658 0 1 HFAF OC[C@H]1O[C@@H](n2c3ccsc3c3c(-c4cc5ccccc5o4)ncnc32)[C@H](O)[C@@H]1O 1772650757 DRXJGFWEMKBHGK-HAXDFEGKSA-N 423.450 2.671 0 1 HFAF COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)cc3n2)cc1Cl 1857588535 JDJBJOIAPJTDNG-UHFFFAOYSA-N 416.909 2.786 0 1 HFAF Cc1cc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2nc1C 1857600088 HXMRTOSZJVHGPZ-UHFFFAOYSA-N 409.559 2.877 0 1 HFAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCOCC1)[C@@H](c1cccs1)N(C)C2=O 4079317 VMBDWBDYZDWTQT-RBUKOAKNSA-N 416.499 2.535 0 3 HFAF COc1ccc(CS(=O)(=O)c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 28649035 BBQWHRHUQBLFTK-UHFFFAOYSA-N 420.443 2.745 0 1 HFAF COc1ccccc1-n1c(-c2cccc(C)c2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 45301494 GEGZEGKQDJPOIF-UHFFFAOYSA-N 401.426 2.649 0 1 HFAF O=C(O)COCCNC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 49111296 SZYLNQIOAUEEBA-UHFFFAOYSA-N 415.490 2.608 0 1 HFAF CCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccccc2S(C)(=O)=O)C1=S 95872346 VWJQLLHWABELAM-UHFFFAOYSA-N 410.517 2.883 0 1 HFAF CC(C)C[C@H](C(=O)OC(C)C)S(=O)(=O)c1ncn(C(=O)N(C(C)C)C(C)C)n1 103176622 BTFSTXSEVRGEPW-OAHLLOKOSA-N 416.544 2.505 0 1 HFAF Cc1cccc(-c2nnc([C@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)o2)c1 218220359 PRKYEWVCKHGIFQ-GUTXKFCHSA-N 410.434 2.714 0 1 HFAF COc1ccc(C2(c3ccc(OC)cc3)N=C(N)N(Cc3ccncc3)C2=O)cc1 218843718 QEDKEPYGPUKGOA-UHFFFAOYSA-N 402.454 2.700 0 1 HFAF CC(=O)N[C@H](Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)c1ccc(Br)cc1 586984592 HFBHRCUYCASGKV-SNVBAGLBSA-N 409.675 2.553 0 1 HFAF COc1ccc2c(c1)CC[C@](N)(c1nc3[nH]c(O)nc(NCc4ccccc4)c-3n1)C2 587246631 IAFZTPBXWRXLTI-HSZRJFAPSA-N 416.485 2.974 0 1 HFAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)Oc2cc(OC)cc4c2C(=O)[C@H]3C4)C1 587438432 PBTXSCCGHNYJDN-VGSWGCGISA-N 414.502 2.898 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N3CCCC3=C2C(=O)O)N1 587791250 KNQYVEAINRKHNY-YYSFKGJASA-N 409.255 2.683 0 1 HFAF NCc1ccc2c(n1)CCC[C@@]21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962672087 SPRDHNJLSMPSDS-DNQXCXABSA-N 402.498 2.767 0 1 HFAF Cc1c(C(=O)N2CCC(Oc3ccccc3)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857594253 OGKDZEDPWAWDKF-UHFFFAOYSA-N 419.485 2.849 0 1 HFAF Cc1cc(O)nc(-n2ncc(C(=O)N3CCc4ccccc4C3)c2C(F)(F)F)n1 1857612081 ALURYTRQWWBOCN-UHFFFAOYSA-N 403.364 2.894 0 1 HFAF COC1=CC[C@H]([C@H](C)C=C(C)C=CC=CC(=O)N[C@H](C(N)=O)C(C)(C)C)OC1=O 2356535204 PUSUAJAHSRMNTN-GPMSIDNRSA-N 404.507 2.543 0 1 HFAF COc1cc([C@H](O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 5999004 UNWCWBJEKCTIML-GKCIPKSASA-N 416.426 2.506 0 1 HFAF biogenic COc1cc(C[C@@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 14437790 PXGBYNPVEFKJGA-GJZGRUSLSA-N 416.426 2.721 0 1 HFAF biogenic COc1ccc([C@@H]2[C@@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 26166820 FBLHBVJDUNNPQN-UYAOXDASSA-N 401.415 2.741 0 1 HFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)c3c1c2CCC3 26830045 AUFTZZNDLYYGLN-DEOSSOPVSA-N 402.450 2.877 0 1 HFAF CCN(CC)C(=O)c1cn(C2CCN(C(=O)CCc3cccc(OC)c3)CC2)nn1 45387903 IDUBXGKBNSADPA-UHFFFAOYSA-N 413.522 2.565 0 1 HFAF Cc1c2c(n3c1CC(=O)NCCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71341586 KFTTVJMGTAEHOD-UHFFFAOYSA-N 408.502 2.514 0 1 HFAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1cccc(F)c1 95907676 WZBRFFSCCRUACF-UFYCRDLUSA-N 415.465 2.562 0 1 HFAF CCOC(=O)C[C@H]([C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)n1ccnc1 96903837 IYSYKNHQGOPMET-VLQCVTHLSA-N 416.474 2.839 0 1 HFAF Cc1ccccc1-n1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)C2 112931038 FTQIAYQKDUGIHV-UHFFFAOYSA-N 423.494 2.607 0 1 HFAF O=S(=O)(NCC1CC1)c1ccc(N[C@H]2CN3CCC2CC3)cc1C(F)(F)F 146035138 FQXWTIPTBMKIOQ-INIZCTEOSA-N 403.470 2.900 0 1 HFAF NS(=O)(=O)c1c(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)ccc2c1CCC2 148125275 WESBVZHTGWTWDV-ZHACJKMWSA-N 412.920 2.889 0 1 HFAF CS(=O)(=O)Nc1ccc(F)cc1-c1cc2cc(F)ccc2n1S(C)(=O)=O 169321779 VIHWGNKHWRUPEN-UHFFFAOYSA-N 400.428 2.766 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226074393 GROXSZVBRZNJAF-DKRRZFASSA-N 411.771 2.715 0 1 HFAF O=C(O)c1cn(-c2ccc(O)cc2)c2cc(N3C[C@H]4CCCN[C@H]4C3)c(F)cc2c1=O 299809676 MEUMGFVMYXIHCW-YJYMSZOUSA-N 423.444 2.722 0 1 HFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 299884180 SPIWZHUDETYEFH-LSWJPFSZSA-N 421.497 2.914 0 1 HFAF C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O 473084137 QNHLJWJDHJGJKS-DXORJMCXSA-N 402.487 2.940 0 1 HFAF N=C(N)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1 586950294 DBWXOXRWUYJXQP-UHFFFAOYSA-N 412.519 2.779 0 1 HFAF CCOc1cc2oc(=O)c(-c3nc4c(O)nc(O)nc4[nH]3)cc2cc1Br 587000571 QYFPGVWNULEIJT-UHFFFAOYSA-N 419.191 2.699 0 1 HFAF CCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587427406 COUUGAHXKSVLKE-ZMPRRUGASA-N 401.459 2.584 0 1 HFAF CC1=C[C@]2(CC(=O)N1CC(=O)O)NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962957578 OUUMFBFYQWVNAR-HXUWFJFHSA-N 424.419 2.773 0 1 HFAF COc1ccc(CN2C[C@H]3CN(C(=O)COc4ccccc4)CCN3C(C)(C)C2)cc1 2356380678 NZZARFJDMROALP-NRFANRHFSA-N 423.557 2.881 0 1 HFAF CO[C@@H]1C=C(C)[C@@H]2[C@H]3C[C@](C)(O)[C@H](O)CC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H]1C(C)C 2356802467 SGXBBYCVKOHAAU-QJWREREPSA-N 410.551 2.851 0 1 HFAF O=C(NCc1ccccc1)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(C2CCCC2)n1 2356866212 WEIZJTZVICZQIC-NCYKPQTJSA-N 423.517 2.580 0 1 HFAF O=C(Nc1ccnn1C1CCN(C(=O)c2cnsn2)CC1)c1cccc(F)c1 15075180 NHXOHFOVJCNCTG-UHFFFAOYSA-N 400.439 2.603 0 3 HFAF CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)N1CCCCC1 201480635 LPGFRLOVHIKZNT-JTSKRJEESA-N 406.523 2.501 0 3 HFAF C=CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 3800865 QDFXYQMYVOFTKF-MRXNPFEDSA-N 410.345 2.857 0 1 HFAF CN(C[C@H]1COCCO1)C(=O)CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1 14882965 MYOWDUSXJIZMIR-GBXCKJPGSA-N 410.514 2.685 0 1 HFAF CNC[C@]1(CF)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 27560750 IWMBUKBMENODKQ-OAQYLSRUSA-N 421.444 2.568 0 1 HFAF COC(=O)CCC=C=CC[C@@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1 33838836 PTOJVMZPWPAXER-BYVSMNIJSA-N 400.471 2.603 0 1 HFAF COc1ccccc1N1CCN(CCN2C(=O)[C@@H]3Nc4ccccc4[C@@H]3N=C2C)CC1 40429004 ZQHIXHRNPCWTIO-XZOQPEGZSA-N 419.529 2.613 0 1 HFAF CC(C)Oc1ccc([C@H](NC2CCN(S(C)(=O)=O)CC2)c2cccnc2)cc1 72103075 CAKCSXIEQIYSIC-NRFANRHFSA-N 403.548 2.972 0 1 HFAF CC(C)S(=O)(=O)N1CCC(N[C@H](c2cnccn2)c2ccc(F)cc2F)CC1 72103750 LOZDMAJKYSAPMD-IBGZPJMESA-N 410.490 2.636 0 1 HFAF COc1cc(N2CC(O)C2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1 95557617 DNTNIRBBMOYXHD-UHFFFAOYSA-N 409.490 2.790 0 1 HFAF CN1CCOc2cccc(N3CCN(Cc4ccc(F)cc4Cl)C(=O)C3=O)c21 95565453 HJSKQRPUQGSFIO-UHFFFAOYSA-N 403.841 2.683 0 1 HFAF N=C1Sc2cc(Br)ccc2C2=NCC3(CCN(C(N)=O)CC3)CN12 95579590 YISQYLZMTDSGJO-UHFFFAOYSA-N 408.325 2.713 0 1 HFAF CC(C)CS(=O)(=O)N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1 96168532 WLROKZSWFFYSGB-OCCSQVGLSA-N 421.441 2.544 0 1 HFAF Cc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3cncnc3)cc2)c1 100107471 OCUSHSOFWHSZMS-ZBYYUNFXSA-N 406.511 2.581 0 1 HFAF Nc1ncc(Cl)c(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)n1 143998227 JPLQZXXJZAJQIO-CQSZACIVSA-N 414.853 2.895 0 1 HFAF CC[C@@H]1O[C@@H]2O[C@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@H](O)[C@@]2(C)[C@@]1(C)O 257427936 GPXPJKFETRLRAS-FSEKXAGGSA-N 418.486 2.734 0 1 HFAF endogenous,in-man CC(=O)N(C)[C@@H]1CCN(C(=O)Nc2ccc(N3CC[C@@H](N4CCC[C@H]4C)C3)cc2)C1 261158060 QIACIVDGXFNLRA-ZPMCFJSWSA-N 413.566 2.834 0 1 HFAF C[C@H](O)C[C@@H]1C[C@H](O)C=CC=CC=CC[C@H](O)C[C@@H](O)CC=CC=CC=CC(=O)O1 299807725 SEDBAVXIUFCBOQ-IACLWVNRSA-N 418.530 2.663 0 1 HFAF COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Nc4ccccc4)CC3)c2c1 299832842 WPTICNHGINRLEB-UHFFFAOYSA-N 421.501 2.691 0 1 HFAF O=S(=O)(NCCc1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc(Cl)nc1 586943220 ZBEIOWDTUSFLPB-UHFFFAOYSA-N 405.789 2.546 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(F)c(F)c1)C(O)O 587558806 UREUTWFMHMQYST-UTKZUKDTSA-N 400.333 2.838 0 1 HFAF C[C@@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1C(=O)CC(C)(C)C1=O 653786518 LBFYDVZMYIEWNW-ZDUSSCGKSA-N 411.424 2.528 0 1 HFAF CC1(C)[C@H]2CC[C@@]1(C(=O)O)[C@]1(C2=O)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962675853 XASRNWXUISEYLH-GGFLZPDSSA-N 422.481 2.619 0 1 HFAF O=C(Nc1ccc(Cl)c(S(=O)(=O)C2COC2)c1O)N[C@@H]1CCC=C1Cl 1772640795 ZSSKDDCQISXUEZ-LLVKDONJSA-N 407.275 2.625 0 1 HFAF Cc1c(C(=O)N2CC[C@@H]2c2ccc(Cl)cc2)cnn1-c1nc(=O)c2cccn2[nH]1 1857579569 PCSMKPBEPVODOX-MRXNPFEDSA-N 408.849 2.757 0 1 HFAF CO[C@@H]1C=C[C@@]2(CN(CCC(C)C)Cc3cc4c(cc32)OCO4)[C@@H](N(C)C=O)C1 1857635870 PXALAVGOZPNYGQ-LEOXJPRUSA-N 400.519 2.947 0 1 HFAF CC(=O)OC[C@]12CCC[C@]3(C)C(=O)O[C@H](C[C@H](C)[C@]14CC[C@@]1(COC(=O)C1)O4)[C@H]32 2356504723 CDZQQSWVKUGOFL-MUUBNEFBSA-N 406.475 2.542 0 1 HFAF CC(C)(O)[C@H](O)C=C[C@](C)(O)[C@@H]1CC[C@](C)(O)[C@@H](OC(=O)C=Cc2ccccc2)C1 2356634294 DRYXTBFDXUXKCP-WOLONVGXSA-N 418.530 2.602 0 1 HFAF COCCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 4890328 YZOUEFJSOXLVKD-MRXNPFEDSA-N 408.549 2.878 0 3 HFAF CC(C)(C)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2 95599965 NLUMHXXDSBGMTR-SFHVURJKSA-N 409.442 2.658 0 3 HFAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1 771963 ACJAGOOECCNMRR-PZJWPPBQSA-N 413.905 2.880 0 1 HFAF COc1ccc(CCCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N 13559767 RSQUIUVSFKAGNM-UHFFFAOYSA-N 408.458 2.950 0 1 HFAF O=C1CN2Cc3cc(OCCCC(=O)N4CCCc5ccccc54)ccc3N=C2N1 26851052 NKUBLOJNVYYJOV-UHFFFAOYSA-N 404.470 2.758 0 1 HFAF NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1F 40893386 GNXKZERWVWDOPG-UHFFFAOYSA-N 422.464 2.907 0 1 HFAF O=C(O)CCc1nc2c(C(=O)Nc3ccc(Cl)cc3)n3c(c2c(=O)[nH]1)CCC3 45300210 SMIQCZVQIQSZCQ-UHFFFAOYSA-N 400.822 2.594 0 1 HFAF C[C@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccco1 82141886 QVPXFXDRMMEVJC-YQQAZPJKSA-N 411.506 2.747 0 1 HFAF Cc1cnc(NCC(F)(F)F)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 89469280 SOUBOSQDGIJGON-MRXNPFEDSA-N 419.407 2.795 0 1 HFAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccccc1 95676053 FRHMAPNXHVZDAK-SUMDDJOVSA-N 417.412 2.800 0 1 HFAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO 95677485 HBSXUOUHADHDTK-ZSZQSSIHSA-N 421.448 2.554 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@H](C)CO2 95689706 PRQHOYZGRSXLAM-QINHECLXSA-N 420.554 2.654 0 1 HFAF O=C1Cc2cc(-c3noc([C@@H]4[C@H]5C[C@H]5CN4C(=O)COc4ccccc4)n3)ccc2N1 299856902 KTASILKHUVMXBQ-WJPUGNRLSA-N 416.437 2.830 0 1 HFAF COC(=O)c1ccnc2[nH]c([C@H](CCSC)NS(=O)(=O)c3ccccc3)nc12 586934991 FJTFOSNJQOZTBM-AWEZNQCLSA-N 420.516 2.517 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OCC(=O)N4CCOCC4)cc1)[C@@H](C2)C3=O 587441788 HFDMCCHEPLHCDO-CYFREDJKSA-N 423.465 2.596 0 1 HFAF COC(=O)C[C@@]1(C(C)(OC)OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587790661 HFBVLSPZRRSQDO-BMLIUANNSA-N 404.276 2.890 0 1 HFAF O=C(O)[C@H]1[C@H](c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)[C@H]1C(=O)O 587970945 PCXGKUKIRRALRJ-WHUPJOBBSA-N 409.114 2.723 0 1 HFAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn2c(n1)sc1ccccc12 1857548839 JMCOCRWFKWFOKS-UHFFFAOYSA-N 418.478 2.716 0 1 HFAF C=CC(=O)Nc1cccc(C2=C(c3cn(C)c4cc(OC)ccc34)C(=O)NC2=O)c1 1911585646 IRGQLJJKNOQXBV-UHFFFAOYSA-N 401.422 2.879 0 1 HFAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4075560 ALSLVIVUQLSWTO-KCZVDYSFSA-N 420.513 2.629 0 1 HFAF Cc1cc(=O)n(Cc2cc(=O)n3ccccc3n2)c2c1c(C)nn2-c1cccc(F)c1 6917770 NYHXCLHXGLHTAE-UHFFFAOYSA-N 415.428 2.999 0 1 HFAF COc1ccc(-n2c(CNC(=O)c3ccc(OC)cc3OC)nnc2SC)cc1 11913376 CCGHASPCLLQBDV-UHFFFAOYSA-N 414.487 2.945 0 1 HFAF CC[C@H]1O[C@H]2O[C@@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@@H](O)[C@@]2(C)[C@@]1(C)O 13373888 GPXPJKFETRLRAS-SLYQLZJRSA-N 418.486 2.734 0 1 HFAF endogenous,in-man C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn(C)n2)cc1 43010677 QXNUVCCZEUHYPY-QGZVFWFLSA-N 416.481 2.643 0 1 HFAF NS(=O)(=O)c1ccc2c(c1)[S@@](c1ccc(Cl)c(Cl)c1)=NS2(=O)=O 73162464 KCLAOLNPWHQHQJ-NRFANRHFSA-N 411.313 2.563 0 1 HFAF Cc1cccc(Cn2cc(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)c1 84588077 DLLCELWRDLFOPF-OAQYLSRUSA-N 410.428 2.635 0 1 HFAF COc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2 95561350 PIGFBJRSJUKOLP-UHFFFAOYSA-N 402.472 2.554 0 1 HFAF Cc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cncnc2)cc1 100106442 JSIMPWYOEMCFCS-XVAYZXCPSA-N 406.511 2.581 0 1 HFAF CCOC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 103956901 ZJKRNAGZKRBGEB-FIXDAVPBSA-N 424.472 2.636 0 1 HFAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CCC[C@H](N)CC1 143786554 MZEDYGZPEWMQOQ-AWEZNQCLSA-N 423.496 2.773 0 1 HFAF CC(C)c1nnc(NC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)s1 195447816 UEJABVQMXBEYNT-VDERGJSUSA-N 402.520 2.968 0 1 HFAF N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cnc(NCc5cccnc5)nc4)n3n2)CC1 299849359 KXJXNMCEMKIPRD-IYARVYRRSA-N 415.505 2.875 0 1 HFAF CCOC(=O)c1cn(CC(=O)Nc2c(C(F)(F)F)n[nH]c2-c2ccccc2)nn1 473248402 NQXHVFHOTIJGHH-UHFFFAOYSA-N 408.340 2.502 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OC(C)C)cc3[nH]2)[C@H](C)O)cc1 586936201 OHFUGPGRABNQJV-ORAYPTAESA-N 419.503 2.759 0 1 HFAF CCOC(=O)C[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592587 AOZFTIGOQALQGW-DYESRHJHSA-N 400.383 2.609 0 1 HFAF Cc1ccncc1C(=O)N1CCC2(CC1)C[C@H]2CNC(=O)N1Cc2ccncc2C1 1772633620 HXXRRJKELMPHLC-IBGZPJMESA-N 405.502 2.753 0 1 HFAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(S(N)(=O)=O)cc21 1857578844 LXCJCQPGPORJIK-UHFFFAOYSA-N 407.495 2.988 0 1 HFAF CN(C)CCNC(=O)c1cccc(-c2cnc3ccc(-c4cccc(CO)c4)nn23)c1 1857604542 YBQBDXJDNZZEBI-UHFFFAOYSA-N 415.497 2.847 0 1 HFAF C[C@@H](OC(=O)/C=C/c1ccccc1O)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 1857645181 OCAXBCXFBBEEOF-BVYXXAPJSA-N 407.422 2.710 0 1 HFAF COc1c(F)cc(Cn2ccc(=NC(=O)Cc3ccc(N(C)C)cc3)[nH]2)cc1F 1857758601 QVLLKIOUTFTWMC-UHFFFAOYSA-N 400.429 2.887 0 1 HFAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=CC=C4CCCC(C)(C)C4)[C@@H]3[C@H]2[C@@H]1OC(C)=O 2356684076 LJWUZALDGBNRAU-KWNDPWABSA-N 420.458 2.762 0 1 HFAF O=C(N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccsc4)cc3C(=O)N2C1)c1cccnc1 8299903 DAKXQBAPVNIKAY-LPHOPBHVSA-N 418.478 2.775 0 1 HFAF biogenic O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCc1ccco1 9673920 FIPNCRAGROBZTK-UHFFFAOYSA-N 424.841 2.794 0 1 HFAF O=C1C[C@@H]2CCN(C(=O)c3cccnc3)C[C@@H]2CCN1Cc1ccc2c(c1)OCO2 15673184 ZXGUWOGJXMKZMN-HKUYNNGSSA-N 407.470 2.711 0 1 HFAF biogenic O=C(c1ccc2nc3ccsc3c(=O)n2c1)N1CCN(Cc2ccccc2)CC1 20130919 FSPMNOJRIGMGLS-UHFFFAOYSA-N 404.495 2.867 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C)C1 95796048 MHIAJWVQKHYXFV-LJQANCHMSA-N 409.461 2.688 0 1 HFAF O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO)c1ccccc1F 95905482 LXQZLSCKXROYOS-XJABCFGWSA-N 424.476 2.813 0 1 HFAF O=S(=O)(CC1CC1)NCCOc1cccc([C@@]2(Cc3ccccc3)CCNC2)c1 114246193 KOMIOKKXRGKQFZ-HSZRJFAPSA-N 414.571 2.869 0 1 HFAF Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CNC2)c1O 115477132 JQJOUUXCZZNDSH-UHFFFAOYSA-N 413.858 2.883 0 1 HFAF O=C(Cc1cccc(OCCN2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1 202488817 GNNIGUOENPUVNH-UHFFFAOYSA-N 423.542 2.670 0 1 HFAF COCCOc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2C)n1 205284729 WQMFXKPIHAQVTC-HZPDHXFCSA-N 419.489 2.857 0 1 HFAF Cn1cnc2ccc(-c3cc(NC[C@H](O)CN4CCc5ccccc5C4)n[nH]3)cc21 218399355 CKESWOOUZHJKRD-IBGZPJMESA-N 402.502 2.795 0 1 HFAF Cc1cc(C)nc(N[C@@H]2CCCN(C(=O)c3ccc(F)cc3-n3nccn3)[C@H]2C)n1 220736790 GWKDUSDVRZEFJY-MAUKXSAKSA-N 409.469 2.918 0 1 HFAF O=C1Nc2ccc(F)cc2[C@@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12 299865922 OIHGUIDQIKWHGP-OAQYLSRUSA-N 416.372 2.761 0 1 HFAF CN(C)C(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC(O)CC3)[nH]c2c1 587237285 QODLDAPARCBGCH-UHFFFAOYSA-N 402.495 2.920 0 1 HFAF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@@H]2O 587561510 SCONOASLOIQSBW-VGZCOBMMSA-N 423.513 2.950 0 1 HFAF CCOC(=O)[C@@]1(c2cnc(OC)nc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588232 PXNUCFFQHJZVMJ-JTSKRJEESA-N 422.393 2.611 0 1 HFAF CCOC(=O)[C@H](F)[C@]1(C(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587716828 DXMQGRNNDZXYKO-PWVDTXNTSA-N 420.250 2.782 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587744478 BSVGMKUSJBDPJC-CVJBHZAOSA-N 408.271 2.894 0 1 HFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](CO)C[C@H]2CCCC[C@H]21 1857574067 XJOZHTONLIVREV-MBMVPVEPSA-N 416.562 2.681 0 1 HFAF CCNC(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1 1857619489 OAJODPVVZBYUFR-UHFFFAOYSA-N 401.513 2.851 0 1 HFAF COC(=O)[C@]1(O)OC(=O)C(Cc2ccc3c(c2)CCC(C)(C)O3)=C1c1ccc(O)cc1 2356397550 DNBNVVOFWIDXAK-XMMPIXPASA-N 424.449 2.911 0 1 HFAF CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]23C)CO1 2356657352 BYAFYCNUPVUHNU-KJSADZGZSA-N 424.534 2.765 0 1 HFAF CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C 13816632 KRIOLPNJPGFLGF-HNNXBMFYSA-N 400.353 2.782 0 3 HFAF O=C(c1nc(C(F)(F)F)[nH]c1-c1ccccc1)N1CCN(c2ncccn2)CC1 73417811 QAEUYDPPSVLXSN-UHFFFAOYSA-N 402.380 2.848 0 3 HFAF O=C(Cc1cccnc1)N1CC[C@H]2N=Cc3c(nn(-c4ccc(Cl)cc4)c3O)[C@H]2C1 27082895 FBBGZDOIPFFHLI-RBUKOAKNSA-N 421.888 2.986 0 1 HFAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C)(c2ccccn2)CC1 40866706 OYKIGFJPIHBDQJ-UHFFFAOYSA-N 415.559 2.893 0 1 HFAF CCCN(CCC)C(=O)[C@H]1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 45259080 HVXCOLYHVNHNKP-INIZCTEOSA-N 422.537 2.634 0 1 HFAF O=C1NCCN1c1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1 72110926 LADHZSQJQVQOCK-UHFFFAOYSA-N 408.304 2.679 0 1 HFAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)OCCOCCN(C)C)C(C)C)co1 82070321 PBTGQZOJFZZILU-LJQANCHMSA-N 417.506 2.526 0 1 HFAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccco1 82081979 MOYHFMJNXVEYPI-GOSISDBHSA-N 411.414 2.734 0 1 HFAF O=C(NC1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95663222 IMHFOKDOBFJFBW-WMTXJRDZSA-N 419.525 2.977 0 1 HFAF CC(=O)NC1=NN(C(C)=O)[C@@]2(CC3(CCCC3)Oc3ccc(OC(C)=O)cc32)S1 98084406 PQGPZPYOQYGRQT-FQEVSTJZSA-N 417.487 2.862 0 1 HFAF COc1ccc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 110651618 YXQKEFIWXMKHHB-PMACEKPBSA-N 420.421 2.844 0 1 HFAF CCOC(=O)c1cc2cc(-c3[nH]c(C(=O)NCc4ccncc4)nc3C)cnc2[nH]1 115830725 BKDVYJPTBFRCIR-UHFFFAOYSA-N 404.430 2.763 0 1 HFAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C[C@H](O)C(=O)C[C@H]1C[C@H]3O 118924615 ORAGCKFNLGDCMP-NKFQCJGASA-N 422.562 2.628 0 1 HFAF O=c1c(Cl)c(NCCN2CCOCC2)cnn1-c1cc(Cl)cc(Cl)c1 261102410 GRPPZEICZWIVCA-UHFFFAOYSA-N 403.697 2.937 0 1 HFAF CC1(C)C[C@@H]2OC(=O)[C@H](Cc3ccccc3)N=C2[C@@]23C(=O)O[C@H]4OCC(=CC[C@@H]12)[C@H]43 473170711 RBSOENWVDSWYOE-GHGYHRKCSA-N 407.466 2.856 0 1 HFAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](O)C4CCOCC4)[nH]c3c2)cc1 586915534 FSCATQRMHQLMGH-LJQANCHMSA-N 417.487 2.832 0 1 HFAF CN(C)C(=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1 587023469 BXJJDYLWHIRNAM-UHFFFAOYSA-N 421.486 2.750 0 1 HFAF O=S(=O)(NCc1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc(F)c(F)c1F 587134324 NHZOBPWFKCUBJE-UHFFFAOYSA-N 410.299 2.873 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)CC(=O)c2cc(C)cc(N)c2O1 587410501 WZGUMSQUOOZNIO-JOCHJYFZSA-N 411.410 2.689 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@]13Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1)N2C 587595654 PSJPSLWVBKYKTP-VMFUPDAMSA-N 409.438 2.748 0 1 HFAF CC(=O)N[C@H](O)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587755784 PACLPFNFPPNSPS-ZBJVWZGCSA-N 407.283 2.821 0 1 HFAF O=C1CN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CCN1 618009657 GTDXDJQNBSHAPR-UHFFFAOYSA-N 417.557 2.825 0 1 HFAF CC(C)COc1ncc(-c2ncc(C(=O)NS(C)(=O)=O)cc2F)cc1Cl 1857586137 OOANZJSDWAJJHR-UHFFFAOYSA-N 401.847 2.660 0 1 HFAF O=S(=O)(/C=C/c1ccc(F)nc1)c1ccc(OCCCN2CCOCC2)cc1 1857610577 HFGZFVSLWWUMNE-OVCLIPMQSA-N 406.479 2.766 0 1 HFAF O=C(N[C@H]1CCC[C@@H]1O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857752595 OSEDSWIQMBOALB-IEIRFRATSA-N 418.497 2.670 0 1 HFAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2F)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356320933 ZUQFKGCHQUNNTM-DWQJTFDBSA-N 407.489 2.973 0 1 HFAF CCCC[C@H](C)[C@H](O)[C@H](O)C[C@H](C)C[C@H](O)CCCC[C@@H](O)C[C@@H](O)C(C)=O 2356343409 NYWGYGGFNSPMLY-HREPIZLHSA-N 404.588 2.573 0 1 HFAF COc1cc2c(cc1OC)[C@@]13CCN(C)C=C4C=COC[C@H]([C@H]4CC1=O)[C@H]3N2C(C)=O 2356627708 SKFHBDOEVPFIHL-GVAOLFSASA-N 424.497 2.645 0 1 HFAF Cc1c(N2CC[C@H](CNCCF)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 6520836 HANPEKCGUZAVLS-CYBMUJFWSA-N 405.445 2.708 0 1 HFAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@@]3(O)[C@H]1C5 13765376 XNYCDEFYMIFVLX-MJGRMWDMSA-N 417.505 2.530 0 1 HFAF COc1ccc(C(=O)[C@@H]2CO[C@@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC 14435820 PYUASVNLYYZKLA-DMPWYTOCSA-N 402.443 2.900 0 1 HFAF biogenic CSC[C@@H]1N=C(C2=C(O)C=CC2)[C@H]([C@@H](C)[C@@H]2C(=O)N(C)c3ccccc32)NC1=O 14851690 RVPUUBKIEROAIL-IHUDTTQWSA-N 411.527 2.826 0 1 HFAF Cn1nc2c(c1C(F)(F)F)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2 14948982 UTKCGBOLBDRCJE-GFCCVEGCSA-N 402.367 2.562 0 1 HFAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)ncn3C)cc1 40848359 JYOAACIQZZNFCF-UHFFFAOYSA-N 403.485 2.837 0 1 HFAF C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccncc5)c4)nc3n21 72315085 BYNSQSZIQPYTMV-AWEZNQCLSA-N 415.457 2.623 0 1 HFAF NCCC(=O)N[C@H](c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1 95589620 DEVQUNLMSSZVOY-LJQANCHMSA-N 422.876 2.521 0 1 HFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C 95716865 LLMNQPSCMWCCMN-JXXFODFXSA-N 408.564 2.584 0 1 HFAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C[C@@H]1CCCO1 148446183 YYNGHIZNXQFFQF-SJORKVTESA-N 402.516 2.596 0 1 HFAF Cc1ncn(C2=NCC(=O)N3CCc4c(ccc(F)c4-c4cccnc4F)C3=C2)n1 149191777 DMHMKPGXHJZNFO-UHFFFAOYSA-N 406.396 2.613 0 1 HFAF CN1CCC(Nc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1 169346048 NUSGNSWNFVVVGS-UHFFFAOYSA-N 419.468 2.970 0 1 HFAF COCn1c(CC(COCc2ccccc2)COCc2ccccc2)cc(=O)[nH]c1=O 169353944 XKUYWJKVIZFJDO-UHFFFAOYSA-N 424.497 2.733 0 1 HFAF CN(C(=O)c1cnn(C)c1C(=O)Nc1ccc2nc(-c3ccccc3)nn2c1)C1CC1 205039651 QPJNJXCVIYFXFR-UHFFFAOYSA-N 415.457 2.617 0 1 HFAF FCCn1cc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)n[nH]c3cn2)cn1 205288536 DLZIZKARHRLIHL-UHFFFAOYSA-N 406.469 2.653 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCC[C@@H](N)C3)n2)n1 211053573 CRQPGRMAMXKTSC-QGZVFWFLSA-N 400.490 2.899 0 1 HFAF C[C@H](O)CN1CCN(CC[S@@](=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 224993620 PHGOEMMHIGVMIN-SFNQZPIRSA-N 422.541 2.801 0 1 HFAF Nc1nc([C@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cs1 587379689 ZNTWBHFIVBSXBK-KXBFYZLASA-N 400.387 2.909 0 1 HFAF COC(=O)N1C[C@@H]2CC[C@]3(C[C@@H]2C[C@H]1C(=O)O)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 587440987 CIKUKMISPZRCDD-LWFRCGCHSA-N 415.442 2.523 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1ccn(CC)n1)CC2=O 587476822 RDOPTSKLVJXCKR-NRFANRHFSA-N 400.431 2.554 0 1 HFAF CC1=C[C@]2(CC(=O)N1CCC(=O)O)N[C@H](C)Cc1cc(Br)c(F)cc12 587762181 XKRLGZFAAOWRNC-MLCYQJTMSA-N 411.271 2.929 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCc2nnc(C)n2C1 587869680 MQTYLXNMTOHTNT-LBPRGKRZSA-N 406.368 2.775 0 1 HFAF COC(=O)[C@H](C)n1cccc1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962675457 XAWPGPGAIUNMFM-HLNIAZEUSA-N 407.470 2.958 0 1 HFAF CN[C@H](C)C(=O)Nc1ccc2c(n1)O[C@@](C)(CC[C@H](C)N)C(=O)N2c1ccccc1 1772599739 DOHKHCRVTLBFJC-KIMHZCHSSA-N 411.506 2.571 0 1 HFAF O=C(Nc1cc2[nH]nc(OCC(F)F)c2cn1)N[C@H]1c2ccccc2OCC[C@@H]1O 1772625867 CEUPUQGSPUWBFD-GUYCJALGSA-N 419.388 2.608 0 1 HFAF CC=C1CN2CO[C@@]3(c4ccnc5cc(OC)c(OC)cc45)[C@H](C(=O)OC)[C@H]1C[C@@H]23 2356559003 TUICENXFLOTBCM-QJXZSUBDSA-N 410.470 2.875 0 1 HFAF N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 5933009 PGAZCJOUPQNECH-LLVKDONJSA-N 403.360 2.644 0 1 HFAF CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)Nc3ccc(F)c(Cl)c3)ccc21 8619325 DYOYEFAMGXXXFY-UHFFFAOYSA-N 410.854 2.801 0 1 HFAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(F)c2)cc1CO 13589015 UZBWSCAZNXXCTC-UHFFFAOYSA-N 415.368 2.837 0 1 HFAF COc1ccc(NC(=S)OCCNC(=O)c2ccccc2C(=O)O)cc1OC 40413941 YTDRJYDAITYSMS-UHFFFAOYSA-N 404.444 2.545 0 1 HFAF O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)C1CC1)c1ccc(F)cc1 64573189 KBFFWNVTEPJSMC-UHFFFAOYSA-N 401.463 2.559 0 1 HFAF CC(=O)N1CCN(C(=O)c2cnc(NCc3ccc(C)o3)nc2-c2ccccc2)CC1 82133125 REENNYUOKRJKJO-UHFFFAOYSA-N 419.485 2.961 0 1 HFAF CC(C)(O)C1CCN(c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1 140196021 WBIYEERSZGTFEC-UHFFFAOYSA-N 420.517 2.580 0 1 HFAF OCC1CCN(c2nccnc2C2CN(c3cnc4cc(Cl)ccc4n3)C2)CC1 143561219 SUZWCZGSZFRNQM-UHFFFAOYSA-N 410.909 2.886 0 1 HFAF CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C2CC2)c(OCC2CCOCC2)n1 150221284 PNVMMFURPGDTRA-IBGZPJMESA-N 403.523 2.655 0 1 HFAF O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1 166576318 HXMVBHNALOHNIT-MRXNPFEDSA-N 400.387 2.629 0 1 HFAF C[C@@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)[C@@H](OS(=O)(=O)O)C=C[C@H]3O 238763427 DBKGGYRWOREHPJ-IIMJZQEZSA-N 416.407 2.570 0 1 HFAF CCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)N(C)C)cc3)C2)n1 261175798 UUUKKBHZSWMGST-QFBILLFUSA-N 412.538 2.923 0 1 HFAF O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ncc(Cl)cn3)c2N1 299855992 BKUXDXULWILVMJ-SFHVURJKSA-N 415.240 2.609 0 1 HFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1 299880159 LUBMXGNXQDCUMG-NWSQWKLXSA-N 421.497 2.914 0 1 HFAF COc1cc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2cn1 586950944 NEVFWXSWTSHRAS-UHFFFAOYSA-N 401.492 2.899 0 1 HFAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587393001 FEPLDDJNJVNMKF-HXUWFJFHSA-N 406.479 2.911 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586903 LNRSSZDIYPKIOE-WMZHIEFXSA-N 419.389 2.777 0 1 HFAF Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N3CCC[C@@H](CO)C3)nc21 653795772 GHPBSRHBIVNNEC-GFCCVEGCSA-N 402.401 2.608 0 1 HFAF COc1ccc(NC(=O)C[C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(OC)c1 963486983 AOJDZBSOHUYCOD-AOMKIAJQSA-N 414.458 2.561 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc(F)c4)C3)n2)c1 1772588338 FLWVCTJYBUKLTB-UHFFFAOYSA-N 408.437 2.629 0 1 HFAF O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CN(Cc2ccc(Cl)nc2)c2ccccc2O1 1857751470 PRURFLSEMNZQKH-VDZJLULYSA-N 401.894 2.922 0 1 HFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2Cl)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356288298 AEPXVVGSWLYBQJ-NPDDRXJXSA-N 424.932 2.882 0 1 HFAF CCCC[C@H](C)[C@H](O)[C@H](O)C[C@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O 2356343411 NYWGYGGFNSPMLY-MWWVXQJQSA-N 404.588 2.573 0 1 HFAF CONC[C@@H](OC)c1cc(Br)c(OCCCN)c(Br)c1 2356787960 BULYPYHHVZQPNY-GFCCVEGCSA-N 412.122 2.778 0 1 HFAF CCOc1ccc(N(CC(=O)NCCc2ccccc2)C(=O)c2csnn2)cc1 4910802 JHCQIWMUTFQEPM-UHFFFAOYSA-N 410.499 2.943 0 3 HFAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCO3)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1 61926302 MJGYLCGOUUEMDN-QHCPKHFHSA-N 417.421 2.909 0 3 HFAF CC1(C)C[C@@H]2[C@H]1CC[C@@]1(O)C[C@@]2(C)CC[C@H]1N(O)c1ccc(C(=O)NCCO)cn1 253951930 PRTWBOPTBXPVPM-MTQFPVNUSA-N 417.550 2.745 0 3 HFAF CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1 3239923 LGWDROCKBUOYAQ-IIBYNOLFSA-N 422.547 2.521 0 1 HFAF COc1ccc(CN(C)CCC2CCOCC2)c(OC[C@H](O)CN2CCCC2)c1 11662736 HQMWTITVKRCWEC-OAQYLSRUSA-N 406.567 2.779 0 1 HFAF CCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 12635488 ZJKRNAGZKRBGEB-CMCWBKRRSA-N 424.472 2.636 0 1 HFAF CCOC(=O)c1cc(Br)cc(CCn2cnc3c2NC=NC[C@H]3O)c1 13807686 OWJOJVWEMKSJLX-CQSZACIVSA-N 407.268 2.552 0 1 HFAF CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@H]2C[C@H]3CCCC[C@H]3N2C(=O)[C@H]1C 28102987 AKUCMKAPHCGRFV-LELZANKISA-N 412.530 2.941 0 1 HFAF O=C1CNC(=O)N1CCN1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@@H]2C1 29558265 WLXLYOASLYSUJJ-YLJYHZDGSA-N 412.440 2.826 0 1 HFAF Cc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cc[nH]n1 43121187 LGIPWBSUBULJSL-QGZVFWFLSA-N 416.481 2.941 0 1 HFAF CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(Cl)c(-c3n[nH]c4ncccc34)n2)CCN1 95584744 DBENCPRFMOMLTO-MGPUTAFESA-N 400.914 2.859 0 1 HFAF C[C@@H]1CNC[C@@H](C)N1c1nc2c(C(=O)NC3C[C@H]4CCC[C@H](C3)N4C)cccc2o1 101372693 BTAHQEQRFWNWKD-JOCBIADPSA-N 411.550 2.760 0 1 HFAF CCCCCOC(=O)[C@@H](CC(C)C)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1 103179227 OHWFEJMATJXKQE-OAHLLOKOSA-N 416.544 2.510 0 1 HFAF Cc1ncn(C2=NCC(=O)N3CCc4c(ccc(F)c4-c4ccc(F)nc4)C3=C2)n1 149232614 QPBUPJARMOOPFC-UHFFFAOYSA-N 406.396 2.613 0 1 HFAF O=S1(=O)C2=CC=CC3=CC=C[C@@H]([C@@H]32)N1CCCN1CCN(c2ccccc2)CC1 169358037 NHOWEPINPMVVLS-JTHBVZDNSA-N 409.555 2.779 0 1 HFAF O=c1[nH]c(Br)cnc1NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 223032477 VDEKSZMHUPXXNX-UHFFFAOYSA-N 413.080 2.781 0 1 HFAF CCS(=O)(=O)NCCCc1nc2cc(OC(C)C)c(Br)cc2[nH]1 586943144 WTWUWTTWDRXQRV-UHFFFAOYSA-N 404.330 2.985 0 1 HFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(Br)cnc3[nH]2)s1 587024079 NGJDAUUORAHGNT-UHFFFAOYSA-N 411.285 3.510 0 1 HFAF CC(C)(C)OC(=O)N(Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1)C[C@H]1CCCO1 587198128 YXKOMCJSWMWEPA-CYBMUJFWSA-N 409.508 2.883 0 1 HFAF CCN(CC)S(=O)(=O)c1cccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1 587653619 CJGIGSXPYUUQCL-UHFFFAOYSA-N 419.890 2.769 0 1 HFAF CN(C)CCCNC(=O)COc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1 1772642796 KXINLIQEPWKJFC-UHFFFAOYSA-N 423.513 2.973 0 1 HFAF O[C@@H]1CCCCCCCN=C2N=c3c(c(C4CCOCC4)cn3CCCC1)=CN2 1772650205 YXLDQBFWFZDCOF-LJQANCHMSA-N 400.567 2.584 0 1 HFAF Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@H]3C(=O)NCCN(C)C)cc2c1 1857634257 DAPGTEFWLXXRFD-RBBKRZOGSA-N 404.514 2.592 0 1 HFAF Nc1nc(-c2ccc(OCCN3CCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12 1911580540 SFXLMSXZEZYXTH-UHFFFAOYSA-N 416.485 2.604 0 1 HFAF CCOc1ccc(N(CC(=O)NC2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1 5026297 KPHCYUGQQLQRRZ-UHFFFAOYSA-N 421.519 2.944 0 3 HFAF COc1ccc(CCCNC(=O)Cc2cc(OC)c(OC)cc2CO)cc1OC 1650706 NKSMUVOQEMJTRB-UHFFFAOYSA-N 403.475 2.505 0 1 HFAF C[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 12539956 LTSUZGOBDBGZPV-HGQUKEQDSA-N 422.323 2.911 0 1 HFAF Nc1nc(Nc2ccccc2)cc(N2CCC(C(=O)NCCc3ccccn3)CC2)n1 40939344 QSFOWNNWIGLXCF-UHFFFAOYSA-N 417.517 2.773 0 1 HFAF Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cccc(Cl)c1 66078248 BPKGPYPCFBYXRF-UHFFFAOYSA-N 411.893 2.571 0 1 HFAF COc1ccccc1NC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CC1 95893522 ZQZYYNKPHQFEGN-DYXWJJEUSA-N 407.470 2.813 0 1 HFAF Cc1ccn2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1 103284440 RIUIWENFMORKOV-UHFFFAOYSA-N 419.264 2.544 0 1 HFAF CC(C)Nc1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cc2ncn(C)c(=O)c12 115624176 MTPDMSKHYGVJDX-UHFFFAOYSA-N 400.504 2.998 0 1 HFAF CS(=O)(=O)c1ccccc1C(=O)NCCCCCC(=O)Nc1ccccc1N 117586399 OEYSXKMUKUPVCZ-UHFFFAOYSA-N 403.504 2.601 0 1 HFAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1 169687115 ZLWUGVSKADTVOZ-NJDAHSKKSA-N 423.465 2.834 0 1 HFAF O=C(NCc1ccc(S(=O)(=O)C2CCCCC2)cn1)N1Cc2ccncc2C1 223399185 SVFSNDKXQZWSSO-UHFFFAOYSA-N 400.504 2.808 0 1 HFAF C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccco1 299883136 QVPXFXDRMMEVJC-BFYDXBDKSA-N 411.506 2.747 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4ncccc4c3[nH]2)[C@@H](C)O)cc1 586938243 VOUTUBBIKGFGBZ-XIKOKIGWSA-N 412.471 2.520 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C[C@H](N)C(=O)O)(c2ccccc2N)N1 587746357 MSTOJNYEQZKIAT-NFSSXHDISA-N 422.298 2.750 0 1 HFAF CC(C)[C@@]1(CS(=O)(=O)N(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587843481 ZSTCILNKDDMDHY-BDJLRTHQSA-N 407.349 2.865 0 1 HFAF CC(=O)C[C@]1(c2c(C)nn(-c3ccccc3)c2O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962915970 WDOLSQYAHLQPFE-CVDCTZTESA-N 423.444 2.847 0 1 HFAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4053696 YANMBDZEPNMJMS-YFVAEKQCSA-N 407.470 2.572 0 1 HFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C)C3)c21 6725001 LMXIWCKKDQSGLQ-LLVKDONJSA-N 401.326 2.779 0 1 HFAF NS(=O)(=O)c1ccc(Cl)c(NC(=O)NC(=O)c2ccc(F)cc2Cl)c1 13673960 ASMLDEFBCSZPND-UHFFFAOYSA-N 406.222 2.742 0 1 HFAF CC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 33505286 IWWRQXBJTJDXFB-IXYNUQLISA-N 422.648 2.596 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1CC[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 36287141 OZZXOUBEEJVMRP-SLBZEPJWSA-N 408.347 2.565 0 1 HFAF C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@@H]1CNC1CC1 38479992 KEZUTTDGOMZXLC-AGIUHOORSA-N 415.465 2.617 0 1 HFAF O=C(C[C@H]1CCNC1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177837 YKRPNJBYSIGQJA-PBHICJAKSA-N 420.521 2.611 0 1 HFAF C[C@@H](Nc1nc(-c2cccc(C(=O)NS(C)(=O)=O)c2)cnc1N)c1ccccc1 96284824 YBXVHPJOTYOWNB-CYBMUJFWSA-N 411.487 2.588 0 1 HFAF CC1=Nc2c(c(=O)n(C)c(=O)n2C)[C@@H](c2cccnc2)/C1=C(\O)OCc1ccccc1 102834662 IXMXNCMPGCUDDW-VJWQYWRGSA-N 418.453 2.703 0 1 HFAF CCOc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)nc1 113659505 IGQHGMYJUNSIQV-IBGZPJMESA-N 408.380 2.720 0 1 HFAF CO[C@]12C=C[C@]3([C@@H]4[C@@H](O)CC[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 169692704 DKJLFLVTHYALFV-KOEZYELXSA-N 421.537 2.774 0 1 HFAF FC(F)n1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1 216478510 ZHCKQFBKXIHCHJ-UHFFFAOYSA-N 410.432 2.874 0 1 HFAF Cc1ccc(-c2noc3ncn(-c4ccc(N5CCOCC5=O)cc4)c(=O)c23)cc1 299855930 CBBIKVQDCOEKHT-UHFFFAOYSA-N 402.410 2.712 0 1 HFAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3c(O)nc(N)nc3[nH]1)N2 587030170 AJJYHJSILVKHLN-OJKBXMANSA-N 403.493 2.768 0 1 HFAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(I)cnc3[nH]1)C2 587246319 GIABROGLVHYCRQ-QGZVFWFLSA-N 420.254 2.914 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1ccccc1OCC(=O)NC[C@H]1CCCO1)[C@@H](C2)C3=O 587432078 KDBRBMDTMOHXKH-SKDDIYDISA-N 423.465 2.858 0 1 HFAF COC(=O)c1c(Cc2ccccc2)nc(-c2ccccn2)nc1CN1CCOCC1 1772583408 LJLRIPUWHGPEDQ-UHFFFAOYSA-N 404.470 2.748 0 1 HFAF CCn1cc(C(=O)Nc2csc([C@@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)cn1 1772589160 LLDQISFZVVPSKH-QAGHZCBJSA-N 406.537 2.503 0 1 HFAF Nc1ncc([C@@H]2CCOC2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1 1772590097 NNJVQVNAIFZJPS-UYAOXDASSA-N 404.470 2.693 0 1 HFAF O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1n[nH]c2ncccc12 1857540273 LTQAWGKHJBZJMG-UHFFFAOYSA-N 421.892 2.920 0 1 HFAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356423691 CHVHXTIIVMGEGY-NLWGTHIKSA-N 415.534 2.924 0 1 HFAF CC(=O)O[C@@H]1CCC(C)(C)[C@H](C(=O)O)[C@]12COC(=O)[C@@]13C[C@@H](CC[C@@H]12)[C@H](C)C3=O 2356456678 NDVGKUAYWRDOLB-AKCMKKKSSA-N 406.475 2.604 0 1 HFAF COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1Cc2c(cc3c(c2OC)OCO3)CN1C 2356460936 PLPRGLOFPNJOTN-RDTXWAMCSA-N 413.426 2.709 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)CCc1ccccc1 61928982 FZOILNYHMMCHMB-HXUWFJFHSA-N 420.918 2.769 0 3 HFAF CCCNC(=O)c1onc(CS(=O)(=O)c2cc(C)cc(C)c2)c1C(=O)NCCC 61959696 HSZIZSPKMUYBLM-UHFFFAOYSA-N 421.519 2.545 0 3 HFAF O=C(NCCOc1ccccc1)[C@H]1C(=O)Nc2ccccc2C(=O)N1C1CCCCC1 199248642 LUNYLNBOHIKWNF-NRFANRHFSA-N 421.497 2.977 0 3 HFAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1OC 4040757 KXNBVWUFFQHCIZ-XJABCFGWSA-N 411.502 2.740 0 1 HFAF CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947832 AGHMUFHIOBAQJX-VDGAXYAQSA-N 419.447 2.701 0 1 HFAF Cc1c[nH]c(CCNCc2ccc(OC[C@H](O)CN(C)Cc3ccccc3)cc2)n1 15073181 PMRZJPPJZDGGSB-JOCHJYFZSA-N 408.546 2.922 0 1 HFAF CCOC(=O)CC(=O)NC[C@@H](O)c1cccc(OCc2ccc3ccccc3n2)c1 26189182 VUFOUDGFAOBKKG-OAQYLSRUSA-N 408.454 2.917 0 1 HFAF O=C(c1cncc(CS(=O)(=O)c2c(Cl)cccc2Cl)c1)N1CCOCC1 29049822 CXMSMOLYOYFZJU-UHFFFAOYSA-N 415.298 2.835 0 1 HFAF O=C1N[C@](c2ccccc2)(C2CC2)C(=O)N1CN1CCN(c2ccccc2F)CC1 72124432 RGCFPWRSADVBHW-HSZRJFAPSA-N 408.477 2.763 0 1 HFAF CCCCn1c(=O)c2ccccc2n(CCN2CCN(c3ccccc3)CC2)c1=O 103201223 KDXXICLRTMYXJR-UHFFFAOYSA-N 406.530 2.786 0 1 HFAF NC(=O)c1cc(NC2(C(N)=O)CC2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142479683 DLJNMSKEFXZXRU-UHFFFAOYSA-N 407.405 2.604 0 1 HFAF O=C(N[C@@H]1CC[C@@H](O)C1)c1cccnc1OCC(F)F 169684664 FGZORIKWFVMNIJ-OXHGWOFKSA-N 286.278 1.369 0 1 HFAF COCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21 204352756 HTPOHBATMJWRIW-OXJNMPFZSA-N 400.523 2.503 0 1 HFAF NS(=O)(=O)Cc1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)cc1 586930917 VNBOMUKPVGLINC-UHFFFAOYSA-N 401.673 2.829 0 1 HFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C)c(C)ccc4[nH]3)cc2)CC1 586957055 PGGHODFTEKNHNA-UHFFFAOYSA-N 412.515 2.700 0 1 HFAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587436056 MVDVVJMBVFSQMF-ZCCHDVMBSA-N 417.458 2.754 0 1 HFAF C[C@@]1(c2ccc(-n3cnnn3)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697123 LGWCJUNUYWYEBN-WMZOPIPTSA-N 421.354 2.683 0 1 HFAF CC(C)=C1NC[C@H](C[C@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O 2356325403 ORLYCPMTZCIIJO-LFVRLGFBSA-N 402.454 2.522 0 1 HFAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCO 4049488 PKZSRMDYUDOTCI-AEFFLSMTSA-N 419.275 2.658 0 1 HFAF OCc1ccc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1 45245437 NZRNXBWRAOQQBN-UHFFFAOYSA-N 422.485 2.569 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)OCCCCN(C)C)cs1 82072383 IJFCXWISKIZZSB-UHFFFAOYSA-N 405.520 2.824 0 1 HFAF O=S(=O)(N[C@@H]1CCN(CCOc2cccc(F)c2)C1)c1ccc(F)c(F)c1 95579505 KGMNPYRERCCGKH-CQSZACIVSA-N 400.422 2.536 0 1 HFAF CC(=O)N1CCc2cc(Nc3nccc(Nc4c(NC(C)(C)C)c(=O)c4=O)n3)ccc21 101595833 MJCBPVVQRZZEGT-UHFFFAOYSA-N 420.473 2.679 0 1 HFAF COC1CCC2(CC1)Cc1ccc(-c3ncco3)cc1[C@@]21N=C(N)N(CCF)C1=O 140451622 PCRZSVZJXIZFIL-PZPSAWLHSA-N 412.465 2.795 0 1 HFAF CS(=O)(=O)N(CCCCCCC(=O)O)CCC[C@@H](O)COc1cccc(F)c1 169317002 QHTSATMPRKCKET-QGZVFWFLSA-N 419.515 2.642 0 1 HFAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CC[C@@H](O)C3)c2n1 224099357 ZEXFDYKYEXLWHS-QGZVFWFLSA-N 417.473 2.749 0 1 HFAF Cc1cccc2cc(CNCCCN3CCCC3=O)c(N3CCN4CCC[C@H]4C3)nc12 254095510 AUAMICBMCFAYQR-QFIPXVFZSA-N 421.589 2.930 0 1 HFAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587234498 GMHWJDQCFFHRDY-VXGBXAGGSA-N 404.879 2.867 0 1 HFAF CC1=C[C@]2(CC(=O)N1CC(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587340337 HDCOXAPKBWBYIK-RBBKRZOGSA-N 411.385 2.850 0 1 HFAF O=C(O)C1=C2CCCN2C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587347624 PFRCGGXIEJTICO-XXBNENTESA-N 423.396 2.994 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)NC[C@H]4CCCO4)cc1)[C@@H](C2)C3=O 587432422 LTXKGPAPGTXNOM-VUMVONDWSA-N 423.465 2.858 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CN(C(=O)OC(C)(C)C)C/C1=C/N(C)C)[C@@H](C2)C3=O 587440323 YKHWFEWDTOJZDC-FPPMEHTRSA-N 400.475 2.878 0 1 HFAF CNc1nc(N)c([C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)s1 963529825 YZCNSAZULLUXDW-QKKBWIMNSA-N 410.499 2.672 0 1 HFAF CC(C)CN(CP(=O)(O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O 13910750 IQHFJQXJLKTGJO-KRWDZBQOSA-N 408.391 2.638 0 1 HFAF C[C@@]12CN(c3c(F)cc4c(=O)c(C(=O)O)cn([C@H]5C[C@@H]5F)c4c3F)C[C@@H]1CCCN2 26941435 SXGXJHBKUOZKBS-MTNCGMEUSA-N 421.419 2.839 0 1 HFAF COc1ccc(-c2nc(Cn3cncn3)nc3cc(OC)c(OC)cc23)cc1OC 27560364 NCLVZYFCKJZCKT-UHFFFAOYSA-N 407.430 2.971 0 1 HFAF Nn1c(S[C@@H](C(=O)O)c2ccccc2)nc2ccc(Br)cc2c1=O 40863022 PFGXJDTYIGQGBP-CYBMUJFWSA-N 406.261 2.791 0 1 HFAF O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccnc(Cl)c1 64587493 CIDSKTAOQPLKAG-UHFFFAOYSA-N 417.296 2.876 0 1 HFAF O=C1C(Cl)=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)nc1 64728578 LQZMPWUARRPAJO-UHFFFAOYSA-N 403.269 2.881 0 1 HFAF CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccnc(OC)c3)cc21 95564278 RFJFEYUNZBZRHV-MRXNPFEDSA-N 412.442 2.920 0 1 HFAF CC(C)C[C@@H](C(=O)OC(C)C)S(=O)(=O)c1ncn(C(=O)N(C(C)C)C(C)C)n1 103176619 BTFSTXSEVRGEPW-HNNXBMFYSA-N 416.544 2.505 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1C(=O)O[C@H](C)C(=O)c1ccccc1 104348781 NBLNBGWFTPQTBZ-SROFMDJESA-N 401.415 2.755 0 1 HFAF COc1cccc(CN2C(=O)c3ccccc3[C@]2(O)c2ccc3c(c2)NC(=O)CO3)c1 116252572 JDVCGAJFPQHGNY-XMMPIXPASA-N 416.433 2.876 0 1 HFAF Cc1cc(CN2C[C@H]3CC[C@H]2CN3c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)no1 116370738 VMNLLBZFRDPPOU-ZWKOTPCHSA-N 424.549 2.931 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)C(C)C)n2c1COCC2)c1ccccc1 146058649 CYUMJJKNLUZYSO-RTBURBONSA-N 413.518 2.646 0 1 HFAF CCOP(=O)(OCC)[C@H](O)C1=C(N(C)C)C(=O)N(c2ccccc2Cl)C1=O 169349081 OKYDJIRKVCVHTF-KRWDZBQOSA-N 416.798 2.613 0 1 HFAF O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCOC5)c4n3)nc2)C1 169706844 LGXOHAYRPOPZFR-JKSUJKDBSA-N 417.473 2.651 0 1 HFAF C[C@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F)C1CC1 221363003 OXVITYRHECHDDO-GIGQVBGESA-N 404.873 2.992 0 1 HFAF CC(C)C[C@@H]1C(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473198768 WEQIBKXPYLIORA-ZCNNSNEGSA-N 411.454 2.908 0 1 HFAF O=S(=O)(c1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1)N1CCOCC1 587109086 RWJUZWIKOFJTME-UHFFFAOYSA-N 412.393 2.665 0 1 HFAF Nc1ncnc2[nH]c(CCc3nnc(-c4cc(F)ccc4Br)o3)nc12 587156884 AAAANPLVZPAUPJ-UHFFFAOYSA-N 404.203 2.672 0 1 HFAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@H]2CCCO[C@@H]2C1(C)C 587239676 NCVWJWNRIFKFFW-KKRWKGTOSA-N 422.917 2.925 0 1 HFAF COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccncc1 1857564397 CXCIAEGVFWRASY-UHFFFAOYSA-N 403.504 2.836 0 1 HFAF COCCN1c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2N(C)C(=O)[C@@H]1C 1857633784 ALNCMNYCKNFOOK-HNNXBMFYSA-N 403.504 2.614 0 1 HFAF NC(=O)CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 1857751827 PIIMSLVHGJSIQP-SFHVURJKSA-N 415.515 2.919 0 1 HFAF CC1(C)CCC[C@]2(C)[C@@H]1[C@@H](OC(=O)C=CC=CC=CCO)C=C1COC(=O)[C@]12O 2356316290 RZHIXKSBFYAPPM-FEWCVYDTSA-N 402.487 2.620 0 1 HFAF COc1ccc(-c2noc(C(=O)N3CCN(c4ccccn4)CC3)c2[C@@H](C)O)cc1 2356734795 VHXPQCJJZDMCRY-OAHLLOKOSA-N 408.458 2.761 0 1 HFAF Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)NCCC4=CCCCC4)C3)sc2n1 4100605 QKWAOMKPHMNYNC-MRXNPFEDSA-N 401.536 2.683 0 3 HFAF COc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1F 169331157 CHEGLFYAYGUUOK-UHFFFAOYSA-N 412.465 2.957 0 3 HFAF Cc1cccc2nc(Cn3c(=O)n(C4CCCC4)c(=O)c4ccccc43)cc(=O)n12 2467783 XKTOMMZOBMJUHL-UHFFFAOYSA-N 402.454 2.643 0 1 HFAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4055101 CPKJPZNRGYHMFV-MJGOQNOKSA-N 419.934 2.942 0 1 HFAF COC(=O)c1cc2[nH]c(C(=O)N[C@H]3Cc4ccccc4N(C)C3=O)cc2cc1Cl 13587924 PFLLTJTWVIYVFS-KRWDZBQOSA-N 411.845 2.925 0 1 HFAF CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)cc1 13760195 WPCMDTZHJZGSCV-MRXNPFEDSA-N 402.394 2.764 0 1 HFAF CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(NC(C)=O)cc2)c1=O 25230633 WXPZJMPGXIYBOO-WBVHZDCISA-N 411.527 2.782 0 1 HFAF biogenic O=C1NC(=O)[C@H](c2cc(Cl)ccc2S(=O)(=O)CCc2ccc(Cl)cc2)N1 28224540 GYNQKTRIQJDTOM-HNNXBMFYSA-N 413.282 2.890 0 1 HFAF COc1cc2nc(N(C)CCOc3c(OC)cccc3OC)nc(N)c2cc1OC 28765321 QAVRCARLUHLORT-UHFFFAOYSA-N 414.462 2.762 0 1 HFAF O=c1n(-c2ccccc2)c(=O)n2n1CC=C1[C@@H]2c2ccc(O)cc2OC12CCCC2 36473069 RIGIJERPXUYGHK-FQEVSTJZSA-N 403.438 2.741 0 1 HFAF COc1c(N2CC[C@H]([C@H](C)N)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71317525 OEFVEGDPRVNFMP-UWVGGRQHSA-N 418.494 2.973 0 1 HFAF OC[C@@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95875312 UPXDKMNVCVERLO-XUVXKRRUSA-N 417.351 2.664 0 1 HFAF N[C@@H]1CC[C@H](C(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1 96177834 ROKOAYYMOWTEAI-UXLLHSPISA-N 420.521 2.739 0 1 HFAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 101021546 WMRSRBAGXHRVKS-CPLUKWAASA-N 415.921 2.591 0 1 HFAF COCCCC[C@@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169325948 JUBNREDNCJVLEE-XNPWKDERSA-N 417.502 2.716 0 1 HFAF COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(=O)O)o4)CC3)c2c1 220758062 ADMCUMRIIFSUPV-UHFFFAOYSA-N 412.446 2.505 0 1 HFAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438195 NMOTUGKCHLVXED-GTQRCTGISA-N 417.458 2.611 0 1 HFAF O=S(=O)(c1ccc2nc(Nc3cc(Cl)ccc3O)[nH]c2c1)N1CCOCC1 653739129 BFCHTJAXNSVMOE-UHFFFAOYSA-N 408.867 2.686 0 1 HFAF Cc1ccccc1CC(=O)N1CCN(c2cc(NCCN)c3ccccc3n2)CC1 653837805 CSSSGRTVLSBFKZ-UHFFFAOYSA-N 403.530 2.805 0 1 HFAF COc1ccc([C@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1CS(C)(=O)=O 963026799 KPBDJUTZLGFPQH-FPTDNZKUSA-N 414.527 2.557 0 1 HFAF CC(C)C[C@H]1CNC(=N)N1C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 1911574637 LBHIREFNSBCUGJ-PMACEKPBSA-N 414.575 2.831 0 1 HFAF CS[C@]1(Cc2ccccc2)NC(=O)[C@](Cc2ccccc2O)(SC)NC1=O 2356791587 ISTWVTSUKTVELB-PMACEKPBSA-N 402.541 2.542 0 1 HFAF COc1ccc([C@H]2[C@H](C(=O)N3CCOCC3)CC(=O)N2c2ccc(OC)cc2)cc1 4800106 KYXLHHSTHPUPSW-IRLDBZIGSA-N 410.470 2.657 0 3 HFAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3cc(F)ccc3c(=O)n2-c2ncccc21 61921431 FJZMMMNZNXWCCD-SFHVURJKSA-N 402.385 2.653 0 3 HFAF CN1C(=O)N[C@@H](c2cccc(O)c2)[C@@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139949 KLAHXTAKGDOFHY-HEHGZKQESA-N 400.378 2.900 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2cccc(F)c12 28826947 WCWCDFCBGJVWBT-CQSZACIVSA-N 401.463 2.842 0 1 HFAF COc1ccc(CCNc2ncc(C(=O)N3CCOCC3)c(-c3ccco3)n2)cc1 82142241 KIAWIKVOUKWPLK-UHFFFAOYSA-N 408.458 2.872 0 1 HFAF CC(C)OCCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O 95596571 BYNSTEGOZNNRLW-UHFFFAOYSA-N 413.449 2.904 0 1 HFAF O=C1N[C@H](Cc2ccccc2)COCc2cn(nn2)CC[C@H]1Cc1cccc(F)c1 95661053 XYBJQDHELIASLV-PZJWPPBQSA-N 408.477 2.924 0 1 HFAF COc1ccnc(N2C[C@H]3CN(C(=O)c4c(OC)ccc5ccccc45)C[C@@H]3C2)n1 116822045 PWRHYDCPWHULKG-IAGOWNOFSA-N 404.470 2.855 0 1 HFAF Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n([C@H]3CCOC3)n2)cc1Cl 146472141 POLSBJKVDBWYQO-HNNXBMFYSA-N 403.914 2.720 0 1 HFAF Cn1ncc(NC(=O)c2nc(C3=CCCC3)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216890266 SIBVIIMSGDHMIW-BZPMIXESSA-N 420.514 2.795 0 1 HFAF CCOC(=O)CCCn1c(=O)oc2cc3nc[nH]c(=NCc4ccccc4)c3cc21 473125688 ROVMTXBWSKUFBX-UHFFFAOYSA-N 406.442 2.915 0 1 HFAF Cc1csc([C@](O)(Cc2nc3nc(Br)c[nH]c-3n2)C(F)(F)F)n1 587094350 QBCJNQCPSBBJIF-LLVKDONJSA-N 408.203 2.825 0 1 HFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(cnc3ccccc32)[nH]1 587180300 GJHAPSFNSRBSQW-UHFFFAOYSA-N 419.182 2.814 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2C(=O)OC(C)(C)OC2=O)N1 587835651 XDCVAVXQAMVXGD-RBHXEPJQSA-N 400.244 2.790 0 1 HFAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@H]2NCCc3c2c(C(C)C)nn3C)c1C 962917110 KVHBLWHTHYALCE-QFIPXVFZSA-N 414.598 2.795 0 1 HFAF COC(=O)[C@@H]1CCc2ccccc2[C@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963223723 HFXFHNPWWYCBKA-VNZMSGEBSA-N 402.450 2.813 0 1 HFAF COc1cc(O)ccc1N1CCN(C[C@H](O)COc2ccc(O)c3ccccc23)CC1 1857541655 BODDJRGEEZVXMH-SFHVURJKSA-N 424.497 2.822 0 1 HFAF COc1ccc(OC)c2c1C[C@H]1c3cc(C(=O)N4CCOCC4)sc3CCN1C2 1857630614 AIBAKEDVMZQCAQ-KRWDZBQOSA-N 414.527 2.893 0 1 HFAF COc1ccc(NC(=O)N2C[C@H](C)N(c3[nH]c(=N)nc4scnc34)C[C@H]2C)cc1 1857639845 IELPDCATGFILAL-NWDGAFQWSA-N 413.507 2.639 0 1 HFAF COc1ccc(S(=O)(=O)N2C[C@@H](F)[C@H](OCc3nc4ccccc4n3C)C2)cc1 2356309131 BURXNUZOIYNCOB-VQIMIIECSA-N 419.478 2.510 0 1 HFAF CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@H](CC(=O)NC2CCCCC2)C1 61922984 ILSYORQGXUNUMP-SFHVURJKSA-N 421.582 2.853 0 3 HFAF CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2)CC1 95571220 ZKJLZXOLXIWLFB-IBGZPJMESA-N 424.480 2.846 0 3 HFAF CSCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4612064 AXUZAFPETNVTND-ROUUACIJSA-N 402.516 2.949 0 1 HFAF CC[C@H]1CN(Cc2ccncc2)CC[C@H]1CC(=O)N(CC)C(=O)NCCCN(C)C 8253602 DQFNHTGOMATQNR-SFTDATJTSA-N 417.598 2.830 0 1 HFAF biogenic O=C(Cc1ccc(O)cc1)N1C(=O)C(c2ccc(O)cc2)=C(c2ccc(O)cc2)[C@@H]1O 28969880 LUQBILKGXBTLRV-QHCPKHFHSA-N 417.417 2.644 0 1 HFAF biogenic CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H](CSC)C(=O)O)c12 33715466 FVABWHFFOCRHJJ-CQSZACIVSA-N 407.488 2.755 0 1 HFAF biogenic C[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCCCN1CCCC1 82083586 KXOOEMKZQAZADW-OAHLLOKOSA-N 401.536 2.607 0 1 HFAF O=C(c1ccc(C(=O)N2CC[C@@H](N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1 96284352 WJQHQKIHBYLYIP-HSZRJFAPSA-N 424.589 2.697 0 1 HFAF COc1cc(N2CCN(CCc3ccccn3)CC2)c2oc(C(=O)N(C)C)cc2c1 114869843 GCWPXICDMYAAJZ-UHFFFAOYSA-N 408.502 2.903 0 1 HFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(OCCO)c(-c2ccn[nH]2)c1 205922902 UNCBGOXRESTBBB-UHFFFAOYSA-N 408.336 2.994 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)C3=COC(=O)[C@H]32)OCO4)cc(OC)c1OC 212930372 QRXSRQZHGJSLHG-VAMGGRTRSA-N 412.394 2.677 0 1 HFAF COc1nccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 586950921 GMJHUVZPHMUKTI-UHFFFAOYSA-N 423.292 2.837 0 1 HFAF CCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442972 SCJJFXDKKSMGEM-AYPBNUJASA-N 410.422 2.990 0 1 HFAF CC(C)(C)NC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O 653830206 GXOLJFRWPSOMRZ-SFHVURJKSA-N 418.515 2.780 0 1 HFAF COC(=O)CSC[C@@]1(C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963144778 MKRMNGXCCDFQDD-DIFFPNOSSA-N 416.521 2.511 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N[C@@H](C)Cn2cc(-c3ccc(F)cn3)cn2)c1 1772645945 AFBNEJUAFDQQST-HNNXBMFYSA-N 405.437 2.792 0 1 HFAF CC(=O)c1csc(NC(=O)[C@H]2CNCCN2CCC2CCC(F)(F)CC2)n1 1911571582 XAAULFWATXYIOV-OAHLLOKOSA-N 400.495 2.774 0 1 HFAF CO/C=C(/C(=O)OC)[C@H](C)[C@H](/C=C/c1ccc2c(c1)OC(C)(C)[C@@H](O)CO2)OC 1911581449 YEMQBUJKFITSJS-PQQXWKDGSA-N 406.475 2.965 0 1 HFAF COc1ccc([C@H]2C[C@H](C(F)(F)F)N3NC(C(=O)O)=C(Br)C3=N2)cc1 13122717 OHPLTZVHODGGGV-NXEZZACHSA-N 420.185 2.981 0 3 HFAF COc1ccc(Cl)cc1NC(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 2840941 GBMHRPRDDQCAOV-AXJMDLJXSA-N 400.862 2.730 0 1 HFAF CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(O)c(F)c2)n(CC)c1=O 4199927 UJGHHDRLTDGNKE-UHFFFAOYSA-N 415.469 2.647 0 1 HFAF Cc1csc(NC23CC4CC(CC(C4)C2)C3)[n+]1C(P(=O)(O)O)P(=O)(O)O 5923976 OCPXJNNOIZJEAZ-UHFFFAOYSA-O 423.388 2.536 0 1 HFAF CN1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)CC1 9265266 MGYZGWCEXQEMOF-UHFFFAOYSA-N 407.426 2.801 0 1 HFAF CCN(C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(OC)c1 13493899 BIFBYADJZPNSBE-FQEVSTJZSA-N 420.513 2.985 0 1 HFAF CC(C)C[C@@H](CSCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 28113241 LXYXQXDMKVINST-ROUUACIJSA-N 421.563 2.537 0 1 HFAF N[C@H](Cc1ccc(OCCc2ccccc2)c(I)c1)C(=O)O 36011786 ANRRMPXVQYKKHP-OAHLLOKOSA-N 411.239 2.867 0 1 HFAF C[C@@H]1CC[C@@H]2[C@@](C)(COC=O)[C@@H](OC=O)CC[C@@]2(C)[C@]12CC[C@@]1(COC(=O)C1)O2 82077784 DMAUEZXPKXXMOS-JWDZWGDSSA-N 408.491 2.788 0 1 HFAF CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN([C@H](CC(C)=O)[C@@H]3O[C@@H]31)[C@@H]24 84614904 XWFITHBMHMJLJH-VAUGZCKVSA-N 408.498 2.780 0 1 HFAF CC(=O)O[C@@]1(C)C(=O)[C@@H]2OC(=O)[C@]3(C)CCC[C@@](C)([C@H]23)[C@]1(O)CCc1ccoc1 85690491 PHOWZNFLUQUNMX-QQLLLHEWSA-N 404.459 2.586 0 1 HFAF O=S(=O)(c1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccn1 95571533 RBSAFUBBOVWQRM-VJBWXMMDSA-N 421.522 2.619 0 1 HFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95716875 LLMNQPSCMWCCMN-GUXCAODWSA-N 408.564 2.584 0 1 HFAF CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3O)[C@@]13[C@@H](OC)CC[C@@]4(C)CN(CC)[C@@H]1[C@@H]2C[C@@H]34 95911409 JGYRCOIPRDVLMU-YNLINXDKSA-N 419.606 2.949 0 1 HFAF biogenic,in-vitro CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1cccc[n+]1C 103247367 HREZMHPLCQRSNO-CZIZESTLSA-N 416.979 2.544 0 1 HFAF Cn1cc(S(=O)(=O)NCc2cccc([C@@H](Cc3ccccc3)CN3CCC3)c2)cn1 114244260 SPVOBSRIRDTEGQ-QFIPXVFZSA-N 424.570 2.931 0 1 HFAF CCOC(=O)[C@H]1[C@H](c2ccc(N(CC)CC)cc2)[C@@H](C(=O)OCC)C(=O)C[C@@]1(C)O 169293148 PINLPLCLAXZGLQ-VLVHOKLOSA-N 419.518 2.699 0 1 HFAF CCc1nc2onc(-c3ccccc3)c2c(=O)n1-c1ccc(N2CCOCC2=O)cc1 299866686 WEJRGQGGNFPIBK-UHFFFAOYSA-N 416.437 2.966 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299882539 PXWCFOMFIUCOFP-CDLOYRDVSA-N 422.525 2.989 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)cc(F)c3[nH]2)[C@H](C)O)cc1 586937846 NWELEXDTXSDXHY-VFZGTOFNSA-N 413.858 2.764 0 1 HFAF Nc1nccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587108401 LXXGFVDWZAFRHW-GFCCVEGCSA-N 411.409 3.085 0 1 HFAF NS(=O)(=O)c1cccc2nc(-c3cc(I)ccc3F)[nH]c12 587183403 ZPFOXLWMQVXIFX-UHFFFAOYSA-N 417.203 2.621 0 1 HFAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cnn(C)c1C 587622414 AVOHUNXADSFXIZ-UHFFFAOYSA-N 416.235 2.866 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2C(c2nccn2C)(c2nccn2C)N1 587757363 UYQMRANZJVMVDG-NSHDSACASA-N 404.287 2.881 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccccn2)N1 587848259 HTODTYOHZBIIFM-APPDUMDISA-N 413.312 2.806 0 1 HFAF O=C(O)c1ccc2c(c1)[C@@]1(CCN2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964062 JEUDRBXNZPKOMH-AUUYWEPGSA-N 408.788 2.975 0 1 HFAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ncccc3Cl)CC2)N1 1857577724 GNPGUNVMZCESMH-INIZCTEOSA-N 415.803 2.934 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(NC4CNC4)cc3F)sc2n1 1857600332 CEKSHSCNZVRSLO-UHFFFAOYSA-N 417.485 2.821 0 1 HFAF CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]21 2356540022 JOWYYORWZXUMDV-IWSRMNLCSA-N 408.491 2.545 0 1 HFAF COc1ccc(CCNC(=O)[C@]2(C)CON=C2c2ccc(N(C)C)cc2)cc1OC 770254 AOIAATPTDZMUMY-HSZRJFAPSA-N 411.502 2.869 0 1 HFAF O=P(O)(O)C(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O 29056899 ZUJYZUUSVFRQCW-UHFFFAOYSA-O 420.318 2.990 0 1 HFAF COC(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C 40423031 UNCFZSKBUGYPEQ-MRVPVSSYSA-N 400.865 2.724 0 1 HFAF COc1ccc(/C=C2\C[C@@](CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1 40865066 MIUMXIIYGOSUSN-FUAYJARZSA-N 411.454 2.680 0 1 HFAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N)CC2 88260799 UKMNCAVNVBIFOX-YADHBBJMSA-N 402.560 2.995 0 1 HFAF COCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636787 YUTBMJVLRGZUKF-KDURUIRLSA-N 401.551 2.941 0 1 HFAF CCNC(=O)[C@H](C)Oc1cc(F)ccc1Nc1ncnc2sc(C(N)=O)c(C)c12 118821334 QHEZFGRFZYHYFG-JTQLQIEISA-N 417.466 2.885 0 1 HFAF C[C@]12CC[C@@H](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](O)[C@H](O)CCC(=O)O)CC[C@@H]12 118936763 JHBLUEHIRYMJOU-OEVXDMHYSA-N 424.578 2.564 0 1 HFAF endogenous,in-man O=C(O)c1cc(=O)c2c3c(cc(Br)c2[nH]1)S(=O)(=O)c1ccccc1-3 149034100 RDEVKIDDSRTWHE-UHFFFAOYSA-N 406.213 2.802 0 1 HFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Cl)s2)cs1 299882483 PUXYEWBZLKDJBQ-LOWVWBTDSA-N 413.952 2.760 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299882976 QPIWVRUQPXDNEM-VYYOJZFVSA-N 402.535 2.662 0 1 HFAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cnncc2[nH]1 586978557 WVEPEABHUPAAGN-VIFPVBQESA-N 413.073 2.826 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccnc2ccccc12 653779712 QBXBHHAWYIUIOS-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2ccccc2n1 653790112 GNFZJTPWLPQBQN-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF O=C(Nn1c(S)nc2cc3c(cc2c1=O)OCCO3)c1ccc(C(F)(F)F)cc1 653802186 HJHGTSXPNVNSCO-UHFFFAOYSA-N 423.372 2.859 0 1 HFAF Cc1c(F)ccc2c1[C@@]1(NCC2)[C@@H](C)C[C@H](C)C[C@H]1[C@H](O)CC1CC(=O)NC(=O)C1 962142862 GKTIIFCXQKSAEH-FQJDRJCCSA-N 416.537 2.961 0 1 HFAF CO[C@@H]1O[C@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]45O)[C@]31C[C@@H]2O 2356440722 NMGALPFPYHFHIG-YPOXKGQPSA-N 418.530 2.566 0 1 HFAF CO[C@H]1O[C@@H]2C[C@@]13[C@@H](CC[C@@H]1[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]13O)C[C@H]2O 2356508765 PSDNXUAVCZUOAL-IMIDDRMUSA-N 418.530 2.566 0 1 HFAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@@H]2[C@@H]1O 2356832769 ICZQHDLQLBVQOD-OMIXUBDSSA-N 416.566 2.559 0 1 HFAF CCc1nn([C@H](C)C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc3occc3n12 4918624 UWYAXSBSEMHHGH-MRXNPFEDSA-N 419.485 2.714 0 3 HFAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCO)cc1 4081091 OSIYHLVXLKYOBU-HKUYNNGSSA-N 405.857 2.745 0 1 HFAF O=C(c1cn(C(=O)N2CCOCC2)c2ccccc12)[C@@H]1CS[C@@H](c2cccnc2)N1 13737480 RIEFLJGWNXEMSW-RXVVDRJESA-N 422.510 2.923 0 1 HFAF O=C(Cn1ncc2ccccc21)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 49113200 UIOBEPIHDFFNNW-QHCPKHFHSA-N 415.497 2.936 0 1 HFAF O=C(c1ccncc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F 95893548 LBYMSRAZOZSLIF-FDFHNCONSA-N 417.440 2.850 0 1 HFAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@@H]1CO 95903299 OPBBSHJETOYELU-ATZDWAIDSA-N 407.486 2.552 0 1 HFAF CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1 96927474 PJLUIWAYISIHHO-UHFFFAOYSA-N 422.510 2.896 0 1 HFAF CC[C@@]1(OC)CC[C@]2(CO1)[C@@H]1C[C@@H](O)C3=C4C(=C(C(=O)OC)C[C@@]42CN(C)C1)CC3 238771934 NPLSELUINUILFO-GUCZGBGFSA-N 417.546 2.812 0 1 HFAF Nc1cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cn1 587108454 MYPKMAVFYSCPIC-CYBMUJFWSA-N 411.409 3.085 0 1 HFAF COC(=O)CC1(CC(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347516 FBFIFWIEUJLMNU-IBGZPJMESA-N 402.374 2.755 0 1 HFAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(C=CN(CCC(=O)O)c3ccc(F)cc31)NCC2 962931472 NQCUHHRJLAGIKM-HSZRJFAPSA-N 409.461 2.725 0 1 HFAF CC(C)OC(=O)N1CCC(n2cc([C@H]3NCCc4nc5ccccn5c43)cn2)CC1 962983330 LBLKBKQIAIEROE-HXUWFJFHSA-N 408.506 2.948 0 1 HFAF CCNC(=O)c1ccc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1 1857616575 GCWDIQDHALXALA-RTBURBONSA-N 420.517 2.560 0 1 HFAF COC[C@@H]1CCCN1C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(C)=O)[C@H](C)[C@@H]2[C@@H]1O 2356424530 QXHCJQYQGNJXCN-JLQLZKMKSA-N 408.583 2.588 0 1 HFAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCC3)[C@H](O)CC[C@@H]2[C@]1(C)CO 43553800 KTEHDWASEBRFMP-UMAOWIGISA-N 424.582 2.688 0 1 HFAF biogenic O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCNC4=O)n3)ccc2N1 45497435 OEVBGOMMLVZIHM-CQSZACIVSA-N 420.395 2.814 0 1 HFAF NCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2c1cc(-c2ccc(Cl)s2)on1 59062474 USPCAMWMYSSYGN-SPOWBLRKSA-N 420.922 2.526 0 1 HFAF O=C(O)CCC/C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccc(F)cc1 60027389 CVJGVCBPOYDYKS-HAXPCRJGSA-N 408.466 2.681 0 1 HFAF CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OC[C@H]3CCOC3)nc2s1 69063316 GVEJQEIIQCQRCC-NSHDSACASA-N 400.464 2.705 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)NC[C@H]1C 95679384 LFQBGDDBXZRPNM-QEEYODRMSA-N 403.523 2.519 0 1 HFAF Cc1cc(NS(=O)(=O)c2ccc3nc(-c4c(N)n[nH]c4C)sc3c2)nc(C)n1 114399845 NXOKMLMOERIJIN-UHFFFAOYSA-N 415.504 2.785 0 1 HFAF COc1cccc(CCN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)c1 115731323 YZKIOFCQFBXVGQ-UHFFFAOYSA-N 409.446 2.556 0 1 HFAF Cc1cc(C(=O)O)nn1-c1ccc(S(=O)(=O)NC(=S)Nc2ccccc2)cc1 169336814 QDQBLNICWNXJFC-UHFFFAOYSA-N 416.484 2.554 0 1 HFAF CC[C@@H]1CN2CC3=C(O)[C@@H]4C(OC)=CC=C[C@@H]4N=C3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 169368635 XLCWOXPLSUMKPG-JJSXBQPWSA-N 414.502 2.772 0 1 HFAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)c(F)c1 226083052 AOZHXTNUDVESGL-GEDNVKPRSA-N 424.354 2.815 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)C3=COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 263637975 QRXSRQZHGJSLHG-HSALFYBXSA-N 412.394 2.677 0 1 HFAF CCCn1c(=O)c2nc([C@H]3CC[C@H](C(=O)N(CC)CC)CC3)[nH]c2n(CCC)c1=O 299806087 DFWSKEPZCPSDHM-WKILWMFISA-N 417.554 2.849 0 1 HFAF O=C(CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)Nc1nnc(-c2ccncc2)s1 587026554 ZEAFNVMANBIGEY-UHFFFAOYSA-N 419.470 2.932 0 1 HFAF Cc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1F 587185922 QCZCRNMMHXLLSV-UHFFFAOYSA-N 400.151 2.563 0 1 HFAF Cc1nc2ccsc2c(=O)n1CC1(O)CCN(C(=O)CCc2ccccc2)CC1 1857767610 GJSOSILSTKBZFL-UHFFFAOYSA-N 411.527 2.753 0 1 HFAF CN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2c(c1)OCO2 2356633082 OQXWEFGBPXLOFU-BVSLBCMMSA-N 421.541 2.988 0 1 HFAF Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)cc3F)c2N)c(C)c1 6998980 WIFIHDSJZGYDMG-UHFFFAOYSA-N 414.416 2.955 0 3 HFAF COc1cc(/C=C/C(O)=C2\C(=O)NC(=O)N(CCc3ccccc3)C2=O)ccc1O 100587285 JMWHBLVQIUCXPI-VRGAHVDBSA-N 408.410 2.547 0 3 HFAF O=C(NCc1ccc(F)c(F)c1)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@H]13)O2 263590653 GBMLYCOBBRXSMH-UGTOYMOASA-N 410.420 2.563 0 3 HFAF COc1cc(Nc2nccc(-c3ccc(N4CCNCC4)nc3)n2)cc(OC)c1OC 2004514 NQXBCUWKAWQTMT-UHFFFAOYSA-N 422.489 2.718 0 1 HFAF CN(CC(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12)CC(=O)N1CCOCC1 7591628 IVHFKWUBKJQNBN-UHFFFAOYSA-N 409.461 2.947 0 1 HFAF COc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N2CCCC2)CC1 13764472 FGFCRXFPISRLAX-UHFFFAOYSA-N 423.561 2.950 0 1 HFAF CC(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 38334494 WJDCHCPDROEYEF-UMTCVLDUSA-N 418.622 2.894 0 1 HFAF Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)nn1C 95590485 NWOUIKQFGDOTQV-JTHBVZDNSA-N 420.557 2.955 0 1 HFAF CCOC(=O)C1=C[C@@H]2C(=O)c3ncccc3C(=O)[C@H]2C(c2ccc(N(C)C)cc2)=N1 100985950 UOTVBDXYTHODLV-FUHWJXTLSA-N 403.438 2.709 0 1 HFAF CC(C)OC(=O)N1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 101858283 JEUCIDTXVVTLJA-SUMWQHHRSA-N 424.910 2.580 0 1 HFAF N=C(N)N1CCC[C@H]1c1nc(-c2ccc(CS(=O)(=O)c3ccccc3)cc2)no1 148512393 HBLLZRFRFRGEKI-KRWDZBQOSA-N 411.487 2.741 0 1 HFAF O=C(Nc1ccc(OC2CN(C(=O)[C@H]3CCCCO3)C2)cc1)N1Cc2ccncc2C1 166844196 CBQGAIKGQCIJJA-OAQYLSRUSA-N 422.485 2.788 0 1 HFAF Cc1onc([C@@H]2CC[C@@H](F)CN2)c1COc1ccc(C(=O)NC2CCOCC2)cn1 169685420 FPIAHNKGLMTZIN-QAPCUYQASA-N 418.469 2.628 0 1 HFAF COCCN1CCN([C@@H](CN2CCN(c3ccccc3)CC2)c2ccccc2)CC1 198332872 GLYHLVCRYRDKDM-VWLOTQADSA-N 408.590 2.814 0 1 HFAF Cc1cc(C)nc(N[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2cc(F)ccc2-n2nccn2)n1 473170706 KXRMWKSPIDZWDE-SZVBFZGTSA-N 407.453 2.671 0 1 HFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3c(Br)ccnc3[nH]2)s1 587024360 XDISHFAAKZZWFD-UHFFFAOYSA-N 411.285 3.510 0 1 HFAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3c(O)nc(N)nc3[nH]2)c1C 587166155 UIXNRMHDYGBFOD-UHFFFAOYSA-N 424.436 2.976 0 1 HFAF CSc1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2c1 587185977 QVAVVZADMICOKB-UHFFFAOYSA-N 414.228 2.838 0 1 HFAF O=C(O)[C@H]1[C@@H]2C[C@@H](C[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)[C@H]1C(=O)O 587605592 BKVONNZUGHXBCJ-GYIUNIALSA-N 410.378 2.534 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N(C)CC(=O)O)nc2)N1 587741666 OINUEFRLYNACSW-JDNHERCYSA-N 409.259 2.523 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587744480 BSVGMKUSJBDPJC-DCXZOGHSSA-N 408.271 2.894 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2C(=O)OC(C)(C)OC2=O)N1 587832899 LILCNLBHGAIWBI-RBHXEPJQSA-N 400.244 2.790 0 1 HFAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)nc1 1857588466 RVXMJMTTXVUYSP-UHFFFAOYSA-N 414.469 2.907 0 1 HFAF O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccc(C(=O)O)cc4)nn3)cc2)S1 1857588567 QVCCPEQQOASTPW-MFOYZWKCSA-N 422.422 2.868 0 1 HFAF O=C1COCCN1c1ccc(Nc2nc(Cl)nc(=NCc3ccccc3)[nH]2)cc1 1857744554 CWIQJLUBNASVBC-UHFFFAOYSA-N 410.865 2.666 0 1 HFAF CNS(=O)(=O)Nc1nnc2cc(OCC34CCC(F)(CC3)CC4)c(C3CC3)cn12 1857764256 ZDKCKDIVFJTTSL-UHFFFAOYSA-N 423.514 2.924 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3)n2)[C@@H](NCc2ccc(F)cc2)C[C@H]1O 2356352114 MVHMNMXRLRLTJO-CWBXHPNXSA-N 407.489 2.973 0 1 HFAF CO[C@H]1O[C@@H]2C[C@@]13[C@@H](CC[C@@H]1[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]13O)C[C@H]2O 2356508766 PSDNXUAVCZUOAL-XKLRCASISA-N 418.530 2.566 0 1 HFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)c2ccco2)C1 4547303 SKDOMLFPFVMSJC-MOPGFXCFSA-N 400.475 2.875 0 1 HFAF O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)Nc1ccc(F)cc1F 6808294 HZIQEDHSMIOJEJ-UHFFFAOYSA-N 412.396 2.978 0 1 HFAF CCN(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(OC)c1 13493900 BIFBYADJZPNSBE-HXUWFJFHSA-N 420.513 2.985 0 1 HFAF N=C(N)NCCCC(=O)Nc1cccc(S[C@H](CC(=O)O)c2cccnc2)c1 13589303 AWJFODGYBCHTAW-MRXNPFEDSA-N 401.492 2.591 0 1 HFAF CC(=O)N[C@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@@]1(C)CO1)[C@@H](C)c1ccccc1 14415765 HGSOUJPIFSDBKJ-VJGOSZDLSA-N 413.470 2.749 0 1 HFAF endogenous,in-man COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1cc(O)ccc1O)O2 14438231 VEBIVOSWNKMMPH-AZUAARDMSA-N 402.399 2.704 0 1 HFAF biogenic,in-vitro O=C1COc2ccc(Cl)cc2N1C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 45348717 PFYONOPASOBIBC-LJQANCHMSA-N 420.803 2.523 0 1 HFAF CC(C)NC(=O)O[C@@H](CN1CCN(c2ccccc2Cl)CC1)CN1CCCC1=O 95670220 IMWPLXDYHZADRL-KRWDZBQOSA-N 422.957 2.588 0 1 HFAF COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)nc1 96271880 HUCLWZDRJIRCBM-UHFFFAOYSA-N 419.187 2.910 0 1 HFAF CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@@H]5OC(C)=O)N3[C@@H]1OC(C)=O 100068205 GSRQQKLTXCUIFV-HTWIQCSUSA-N 410.514 2.696 0 1 HFAF in-vitro CN(C)C(=O)c1cc2cnc(Nc3ccc(N(C)CCN)cn3)nc2n1C1CCCC1 117725287 GACZUHKRYMMUPY-UHFFFAOYSA-N 422.537 2.782 0 1 HFAF O=C(N[C@@H]1CCc2[nH]ncc2C1)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1 166537881 NMXVBUQBULFKRY-GOSISDBHSA-N 402.458 2.640 0 1 HFAF CCOC[C@@H]1COc2c(cc3[nH]cc(C(=O)OCC)c(=O)c3c2Br)O1 169345471 NUFONUZXJVYGIL-SECBINFHSA-N 412.236 2.644 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3C[C@@H]4C[C@H](C3)O4)cc2OC)ncc1C(F)(F)F 169705173 GKWSOSXWATWHHJ-TXEJJXNPSA-N 423.395 2.903 0 1 HFAF COc1ccc(CN2C[C@H](C)[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205438726 KURKKPDBLFUIGX-KXBFYZLASA-N 423.517 2.556 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(Br)cnc3[nH]2)cc1 586932000 RRRHNTZSRHCPJJ-UHFFFAOYSA-N 411.281 2.550 0 1 HFAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cccc(CC(N)=O)c1N)[C@@H](C2)C3=O 587433568 SHRMYLCDYGYXJP-DFBJGRDBSA-N 414.461 2.996 0 1 HFAF COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434981 CRPOUYIBJFGEPD-HLFMIMNKSA-N 417.458 2.611 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N3CCCC3=C2C(=O)O)N1 587791248 KNQYVEAINRKHNY-LZVRBXCZSA-N 409.255 2.683 0 1 HFAF COC(=O)C[C@]1(C(C)(OC)OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587798407 ZWCJENZUDZJAEV-QGHHPUGFSA-N 404.276 2.890 0 1 HFAF C[C@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)N[C@H](C(=O)O)Cc2cccc(F)c21 962899077 QHABOWDERSBKRY-LHSJRXKWSA-N 411.389 2.661 0 1 HFAF CC1(C)O[C@H]2C=C[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@@]2(COC(=O)c2ccccc2)O1 1857534344 PEHNRTHGRBTBAM-XUJKJYMVSA-N 424.449 2.890 0 1 HFAF COc1cc([C@@H]2OC[C@H]3[C@H]2CO[C@H]3c2cc(OC)c(O)c(OC)c2)cc(CO)c1O 2356719060 NJSKZUXEYOTKJJ-QQADDBDESA-N 418.442 2.691 0 1 HFAF COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2OC)cc(OC)c1OC 15271720 WFUOMXZWZFSZEM-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic COC(=O)c1cccc(-n2c(=O)n(C[C@@H]3C[C@H]4CC[C@@H]3C4)c(=O)c3cccnc32)c1 27707330 QDBTVMABMFSDIU-UXLLHSPISA-N 405.454 2.770 0 1 HFAF C[C@@H]1CN(C(=O)c2ccc3occc3c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 28826916 VAUYARZNYJPRLX-CQSZACIVSA-N 424.482 2.844 0 1 HFAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@H](c2cccc(F)c2)O1 28974442 QDHMZMNQVWKHMU-GMYLUUGSSA-N 407.342 2.893 0 1 HFAF CC(C)c1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1 96286182 LGIZLBAUACBLCS-CSEOROSGSA-N 406.906 2.569 0 1 HFAF Cc1noc(-c2ccc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)cn3)cc2)n1 114079172 HIKVSELABJYTAG-UHFFFAOYSA-N 417.473 2.814 0 1 HFAF Cc1ccnn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707693 YWIZHOXIPVVBTK-UHFFFAOYSA-N 403.446 2.782 0 1 HFAF O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1 261187266 XVVQTXOUNBDUSY-BZRIBIQUSA-N 417.509 2.701 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@H](N)Cc3cccc(Br)c3)[nH]c2c1 586983776 IWGJMQODITUVJC-CQSZACIVSA-N 423.336 2.818 0 1 HFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587201872 CQXFFJHIIWVZKJ-HNNXBMFYSA-N 401.350 2.842 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cc(C)on2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586268 JSMCZXHJBGURFO-XMSQKQJNSA-N 423.377 2.678 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1c2cnn1C 587760962 RKANZWDMYTYPCG-YYSFKGJASA-N 421.270 2.518 0 1 HFAF CC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12c1c(cnn1C)CCN2C 963956836 ZQLKSFCBEUXHCD-RCZVLFRGSA-N 414.509 2.904 0 1 HFAF NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)ccc3[C@@H]2c2ccccc2)cc1 1772618424 DBLFHVJPOMZCBH-NRFANRHFSA-N 408.479 2.828 0 1 HFAF COC(=O)c1ccc(CSc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 1857546159 HLEDFKSXNZBWLC-QGZVFWFLSA-N 424.478 2.527 0 1 HFAF CO[C@H]1CSC(=N)N[C@]1(C)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F 1857552376 MUPBDTQMTBLIBE-KBXCAEBGSA-N 423.445 2.675 0 1 HFAF COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)NCCCC(=O)O)C(=O)OC2 2356451236 WZYZXNKYQQZNNV-UHFFFAOYSA-N 405.447 2.630 0 1 HFAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1C[C@H](O)[C@H]1[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]12 2356494251 WWNAKNLFTIEHKX-KPYUJWQCSA-N 421.578 2.776 0 1 HFAF O=C(NCc1ccco1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1 8299622 XKDVLBXCSFKRIM-HQRMLTQVSA-N 409.465 2.704 0 1 HFAF biogenic Oc1ccc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1 45321391 UWAZUBOXSUDFIR-UHFFFAOYSA-N 408.458 2.782 0 1 HFAF CN1CCC[C@H]1COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081581 MECQFCSTPKQXSF-CABCVRRESA-N 403.504 2.893 0 1 HFAF COCCN1CCN(c2ncc(-c3ccccc3OCc3cc(C)on3)cn2)CC1 84688960 IJTGXFITWGLXGH-UHFFFAOYSA-N 409.490 2.787 0 1 HFAF O=c1ccn(CCCCc2cnnn2CC(c2ccccc2)c2ccccc2)c(=O)[nH]1 95553647 KWPNKXVDNPZIDR-UHFFFAOYSA-N 415.497 2.983 0 1 HFAF CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3CCCOC)ccc21 95604707 VOOBNDVVTJIXRQ-HNNXBMFYSA-N 408.520 2.596 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C2=O 95667725 GQKMEBDXNYRVIF-FTRWYGJKSA-N 405.539 2.861 0 1 HFAF COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1 95901947 BVQWYDMOVFWUGX-WRGRXTPVSA-N 412.442 2.888 0 1 HFAF CCc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 169711768 WGFZLXFAMITYML-OAHLLOKOSA-N 405.506 2.729 0 1 HFAF Cc1ncc([C@H](CNC(=O)[C@H]2CCc3ncsc32)N2CCC(F)(F)CC2)cn1 223942810 OLOYSGAAYHMWMM-HOCLYGCPSA-N 407.490 2.860 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc3c(cc12)OCCO3 587597486 UWXSMXOASMZYRT-AUSIDOKSSA-N 417.373 2.973 0 1 HFAF COCOc1c([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccnc1Br 963511642 UOJUDZYCVGMHFY-ZFWWWQNUSA-N 423.263 2.529 0 1 HFAF CCCCNC(=O)c1ccc2c(c1)O[C@@H](COc1ccc(F)c(C(N)=O)c1F)CO2 1772571457 WCZDEEFPCYOBGQ-CYBMUJFWSA-N 420.412 2.812 0 1 HFAF CC(=O)O[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@H](O)C[C@]13COC(=O)C1=CCC[C@@H]23 2356417578 FMGXBYVJKKDPHM-YCLUGUDVSA-N 402.443 2.897 0 1 HFAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCC3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356550081 KTEHDWASEBRFMP-FKXIVILXSA-N 424.582 2.688 0 1 HFAF O=C(NCCCN1CCCC1=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 2493896 RFLOJWXLOXEJSF-GOTSBHOMSA-N 417.509 2.652 0 1 HFAF COC(=O)c1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C1CCCC1 8673097 AVKCHYMKYJVLNX-UHFFFAOYSA-N 403.460 2.581 0 1 HFAF aggregator CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nc(C)cc2C)CC1 27982489 JPCDMCQCHBNLEW-UHFFFAOYSA-N 412.534 2.951 0 1 HFAF O=C1C[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 64415677 KXXCDVMDGDHCCW-DEOSSOPVSA-N 407.489 2.839 0 1 HFAF COc1ccc2nc(C)cc(NC(=O)CN3C[C@H](CNC4CCCC4)OC3=O)c2c1 72119761 NJYGGALUZKQCKW-KRWDZBQOSA-N 412.490 2.843 0 1 HFAF NC(=O)c1ncc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)s1 73313089 UKTMKXVQOAOJBY-UHFFFAOYSA-N 421.486 2.532 0 1 HFAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)N3CCCCC3)cs2)c1 82094126 KSRSFJJKZNRKEL-UHFFFAOYSA-N 403.504 2.912 0 1 HFAF CCOc1cc(CCNc2nc(N3CCC(C(N)=O)CC3)ncc2C)ccc1OC 82212948 IVHKACYADNOJID-UHFFFAOYSA-N 413.522 2.549 0 1 HFAF CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@@H]1CO 95605215 DPSBTGSUFSPGLV-QSFXBCCZSA-N 416.319 2.787 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(Cc2ccncc2)CC1 95796241 CLHOJVGLQQELAX-FQEVSTJZSA-N 406.530 2.752 0 1 HFAF OC[C@@H]1[C@@H](c2ccc(Br)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12 95875309 UPXDKMNVCVERLO-AQNXPRMDSA-N 417.351 2.664 0 1 HFAF O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO)c1ccccc1F 95905485 LXQZLSCKXROYOS-AGHHOFFYSA-N 424.476 2.813 0 1 HFAF Cc1ncccc1Oc1ncnc(O[C@@H]2[C@@H]3CN(C(=O)OC(C)C)C[C@@H]2CO3)c1C 101409703 CUSGJPDCMHXABC-NJAFHUGGSA-N 414.462 2.904 0 1 HFAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(C5COC5)C[C@H]43)n(CC3CC3)n2)cc1OC(F)F 148077571 WIQMAMHAQGIBLB-QWHZDKJVSA-N 417.460 2.583 0 1 HFAF COc1nccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586940953 ACQUVPAZCPTVAW-UHFFFAOYSA-N 411.487 2.664 0 1 HFAF N=c1[nH]c2nc(CCC[S@](=O)c3ccc(Br)cc3)nc-2c(Cl)[nH]1 586958082 CLRKTHCPGQMJAY-QHCPKHFHSA-N 414.716 2.873 0 1 HFAF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3nnsc3NC(=O)OC(C)(C)C)nc2c1 587039646 UGLDXEFFEUWJLX-UHFFFAOYSA-N 424.508 2.679 0 1 HFAF NCCOCCOCCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587246774 WAINLQWGROETIE-UHFFFAOYSA-N 412.206 2.758 0 1 HFAF CC(=O)N[C@H](O)[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755060 LRYWSNBIGLNMRA-SYURPWHHSA-N 407.283 2.821 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CCOCC3)n2)cc1OC(F)F 653765509 CKRVTCGEEGDUBC-KBPBESRZSA-N 419.432 2.594 0 1 HFAF Cc1nc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3 653905760 OJFSBKDDVWJMOU-JCGVRSQUSA-N 402.424 2.829 0 1 HFAF Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962897973 OAVWVDCGYDZJSL-AZUAARDMSA-N 414.458 2.861 0 1 HFAF N=c1nc(N2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)cc[nH]1 1857550544 LMHRTURPPBEGGN-JTQLQIEISA-N 400.792 2.962 0 1 HFAF c1ccc2c(c1)CN[C@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2 1857744347 SPZGRPOIKPGRQR-DQEYMECFSA-N 419.617 2.771 0 1 HFAF NC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccn1 1857756524 CKZUCRHCJYOODQ-UHFFFAOYSA-N 411.531 2.771 0 1 HFAF CCOC(=O)N1C[C@@H](O)C(=C2c3ccc(Cl)cc3CCc3cccnc32)[C@H](O)C1 1911585205 RLKSFKNTDMJPKM-QZTJIDSGSA-N 414.889 2.829 0 1 HFAF C[C@H](CCCC(O)O)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@@H](O)CC[C@]21C 2356503828 USCOGWNSMMJTRS-NOLVZNFRSA-N 410.595 2.675 0 1 HFAF COc1ccccc1CN1C[C@@H](C(=O)NCc2nc3ccccc3n2C)CCC1=O 12447590 XQUTVZRJYJXOID-KRWDZBQOSA-N 406.486 2.637 0 3 HFAF CC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)COc4ccccc4)[C@@H]3C2=O)cc1 4260700 JALWDCBKSUPKSF-CTNGQTDRSA-N 407.470 2.915 0 1 HFAF biogenic O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccccc1Br 13612308 QYZXRUVMKDWLRQ-UHFFFAOYSA-N 400.188 2.600 0 1 HFAF CCCN1C(=O)C[C@@H]2[C@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@@H]3CC[C@]2(C)C1=O 13974370 JZYWURDDTHXMTI-UGNRZPKXSA-N 420.531 2.500 0 1 HFAF O=C(/C=C/c1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](OC(=O)NCc3ccccc3)CO[C@H]12 40422158 FMGDUGJTFOCWHU-NIXJXNPBSA-N 409.438 2.704 0 1 HFAF O=C(O)[C@@H]1CN(C2CC2)c2c(ccc(-c3cc4n(c3)CCNC4)c2OC(F)F)C1=O 45291511 YQYGFAXJEVYLPB-MRXNPFEDSA-N 417.412 2.726 0 1 HFAF NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3c(F)cccc3OC(F)(F)F)c2)n1 66258456 HGMBLKLOKFTAOU-UHFFFAOYSA-N 408.311 2.775 0 1 HFAF O=C1c2ccccc2C(=O)N1Cc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1 101122125 PRXXSUSEEXXFEB-UHFFFAOYSA-N 416.433 2.940 0 1 HFAF OC[C@@H](O)Cn1cc(-c2cc(F)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 143339542 CDXNQTYNYOUDIM-DJJJIMSYSA-N 408.351 2.821 0 1 HFAF NC(=O)c1ccc(N[C@@H]2CNC[C@@H]2c2cccc(OC(F)(F)F)c2)c2cncnc12 143878020 KEKMTFSRYLVCEZ-RHSMWYFYSA-N 417.391 2.795 0 1 HFAF Cc1ccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c(C(=O)N(C)C)n1 169701883 KLOHLOQYPGBYBL-UHFFFAOYSA-N 418.461 2.545 0 1 HFAF CNC(=O)c1cccc(F)c1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701900 MBCFAUSXISGVAL-UHFFFAOYSA-N 407.409 2.639 0 1 HFAF C[C@@H]1CS[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1 207387181 MGPVXRMICMJBLJ-GDBMZVCRSA-N 413.478 2.827 0 1 HFAF O=C(Nc1nccs1)[C@@H](OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 220909997 BSRQEAFPJLXYDF-KRWDZBQOSA-N 422.528 2.955 0 1 HFAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)cc1 586939077 NAPVOWGOZXGFSU-LLVKDONJSA-N 409.489 2.553 0 1 HFAF COc1cc2c3c(c1)O[C@]1(C(C(O)(O)C(F)(F)F)=COc4ccccc41)[C@@H](C2)C3=O 587423697 YQYXIUSNMDRZHM-DJJJIMSYSA-N 420.339 2.858 0 1 HFAF C[C@H](C(=O)N1CCN(c2ccccc2C(F)(F)F)CC1)N1C(=O)CC(C)(C)C1=O 653784863 KIVFILUNQMCUGU-CYBMUJFWSA-N 411.424 2.528 0 1 HFAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(C(=O)N(C)C)N2C(=O)OC(C)(C)C 962700335 AWJVPRZJRJDALM-FGZHOGPDSA-N 420.481 2.780 0 1 HFAF C[C@H](C(=O)NCCF)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772598793 DCSXTLHBDWIWNW-WMLDXEAASA-N 419.476 2.529 0 1 HFAF Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(Cl)ccc12 1857598537 SXUWFBZENRNFJP-UHFFFAOYSA-N 415.950 2.914 0 1 HFAF CC(C)CC(=O)N[C@H]1CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 2356301995 JNTPWXHTIYAFBP-APWZRJJASA-N 423.504 2.761 0 1 HFAF COc1ccc([C@@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@H]2CO)cc1OC 2356457681 YJINBIPHZOTKQM-WMZOPIPTSA-N 400.383 2.692 0 1 HFAF COCCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1cccs1 4890327 YZOUEFJSOXLVKD-INIZCTEOSA-N 408.549 2.878 0 3 HFAF COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12 36386492 YNVIXBMSKNASBC-FIXDAVPBSA-N 404.466 2.647 0 3 HFAF Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2)c1 1893786 MVUIVBYIEQEQFL-UHFFFAOYSA-N 403.504 2.747 0 1 HFAF CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 27417690 JMWWRQAAIBOINE-UHFFFAOYSA-N 403.360 2.644 0 1 HFAF CC(=O)NCn1cc(-c2ccc(-c3sccc3CN3CCOCC3)cc2)c(=O)o1 28462849 RBRMDJHYQWJCGO-UHFFFAOYSA-N 413.499 2.763 0 1 HFAF NS(=O)(=O)c1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1 29043178 ZPZZWCZJGVDHOW-UHFFFAOYSA-N 419.850 2.993 0 1 HFAF CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2cccnc2)C(=O)O)cc1 34389835 QINKEVJNMKMHCK-SFHVURJKSA-N 407.430 2.707 0 1 HFAF COC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccco3)cc2[nH]1 38268708 JXJRYRLOPAJKKZ-QFIPXVFZSA-N 418.409 2.606 0 1 HFAF NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(=O)c1ccc(-c2cccc(O)c2)s1 62224863 IZJNBPFRRHLZTE-INIZCTEOSA-N 409.467 2.657 0 1 HFAF CC(=O)N1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccccc4F)cc3-2)C1 72109349 QQKZBJOOMPFURC-UHFFFAOYSA-N 416.456 2.825 0 1 HFAF CCCCNc1ncc(C(=O)NCCOC)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144649 GBEGLBNWXHLPBC-UHFFFAOYSA-N 418.494 2.758 0 1 HFAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1 88260730 YJDHDQCMIJFMCA-DHIUTWEWSA-N 414.571 2.995 0 1 HFAF O=C(O)CCCC(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872253 KAVCDJRCCIXWIJ-LJQANCHMSA-N 406.438 2.664 0 1 HFAF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1OC(F)F)C1=C(O)CCCC1=N2 100634958 SGDZIKGDRARJJV-AWEZNQCLSA-N 403.385 2.899 0 1 HFAF Cc1ncccc1Oc1ncnc(OC2C[C@@H]3CC[C@@H](C2)N3S(C)(=O)=O)c1C 101417591 SPYLNUFOHPRCGV-GJZGRUSLSA-N 404.492 2.615 0 1 HFAF CCOC[C@H]1COc2c(cc3[nH]cc(C(=O)OCC)c(=O)c3c2Br)O1 169345472 NUFONUZXJVYGIL-VIFPVBQESA-N 412.236 2.644 0 1 HFAF Cc1ccc(-c2nnc(SCc3nc4ccc(-n5cnnn5)cc4[nH]3)n2C)cc1 586964990 CNBUKFAJWKAIJX-UHFFFAOYSA-N 403.475 2.935 0 1 HFAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587208064 XYIWWGQXVSPZPM-QGZVFWFLSA-N 408.414 2.890 0 1 HFAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC(N)=O 587575109 APGSLBNFZJOIMF-OFNKIYASSA-N 421.405 2.968 0 1 HFAF CCOC(=O)Cn1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nn1 587762401 YIBLETQSEWVTHP-BTDLBPIBSA-N 411.275 2.541 0 1 HFAF CCC12CN3CCN(CC(C3)[C@@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)C2 587791582 MDXRCOUQRGHUDT-HSKMESGMSA-N 408.359 2.975 0 1 HFAF C[C@]1(c2ccc(-n3nnc(CO)c3CO)cc2)c2c(F)cccc2C[C@H]2CCCN21 963113744 ZRYBJQNQRBHDBT-JPYJTQIMSA-N 408.477 2.675 0 1 HFAF COc1ccc(C2=NN(C(N)=S)[C@@H](c3cc4cc(C)ccc4n4nnnc34)C2)cc1 1857555149 AMCCTUXIWAEZII-LJQANCHMSA-N 417.498 2.989 0 1 HFAF Cn1cc2c(n1)c(O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)c(=O)n2CCCCF 1911571976 JTXJOHIMMKHLOC-UHFFFAOYSA-N 416.497 2.889 0 1 HFAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1CC(=O)[C@@H](O)[C@H](C)O1 2356468452 CFHMTDWOLGJZEJ-ZJYIGEJZSA-N 412.394 2.660 0 1 HFAF CCc1c(C)nc2ncnn2c1N1CCC[C@@H](C(=O)NCCc2ccc(OC)cc2)C1 4410669 CJPFOCPFRGONMB-GOSISDBHSA-N 422.533 2.579 0 3 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 95797632 AOKGSURHFATOCD-ZIFCJYIRSA-N 421.335 2.527 0 3 HFAF COc1ccc(F)cc1-c1ccc2c(c1)N(CCN1CCOCC1)C(=O)COC2 205211739 XXORIQJTXAVAMH-UHFFFAOYSA-N 400.450 2.697 0 3 HFAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCOCCO 4055193 KQHDBEFJTFHJDX-ICSRJNTNSA-N 418.877 2.566 0 1 HFAF CN1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)[C@H](c2ccccc2)C1 13860400 IAPWULQKEDSAGP-DEOSSOPVSA-N 406.574 2.756 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(C)cc2)CCO1 27705245 LVJLVEJWSDIRLW-INIZCTEOSA-N 403.910 2.870 0 1 HFAF CC(=O)NC12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)[C@H](C3)C2 64526927 KQHQICQDJAXTIW-PPXZKYGTSA-N 421.538 2.805 0 1 HFAF CCCCCNc1ncnc2c1nc(-c1ccc(O)c(OC)c1)n2CCNC(C)=O 82186205 CNHBKYKBIJUDTM-UHFFFAOYSA-N 412.494 2.946 0 1 HFAF COCCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205166 KTPSHTZMOSZUCK-IBGZPJMESA-N 412.534 2.685 0 1 HFAF OC[C@H]1O[C@@H](c2cc(Cc3cc4ccccc4s3)ccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O 84617742 DCUMZRBUOAMRBD-RQXATKFSSA-N 420.914 2.660 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)NC[C@H]1C 95679218 KEOHYABIBOQBRE-WHSLLNHNSA-N 417.550 2.909 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(C)C[C@H]1C 95693073 IMTXHMNNEPVREU-XFQAVAEZSA-N 417.550 2.861 0 1 HFAF CCCCOc1nc(N)c2c(n1)N[C@@H](Cc1cccc(CN3CCCC3)c1)C(=O)N2 96932463 NKIMCZAXDODBGZ-KRWDZBQOSA-N 410.522 2.809 0 1 HFAF CNC(=O)c1cc(COc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)ccn1 113374507 IMPZNZTUWCSHTB-UHFFFAOYSA-N 402.389 2.547 0 1 HFAF CC(C)COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC(C)C)[C@@H]1c1cccnc1 169296838 LMKUOKKDOOIZLE-JPAWQOSXSA-N 405.491 2.520 0 1 HFAF COCC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 195093782 MGSKCMAFXTVVHJ-DRSNIGMVSA-N 414.527 2.743 0 1 HFAF CC(=O)NC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 299827305 GDRYWXSIQDOYFP-YEOLMYPVSA-N 411.468 2.660 0 1 HFAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(Br)c(Br)cc3[nH]2)c1 586930003 KWTVJADMMHPZHL-UHFFFAOYSA-N 420.086 2.730 0 1 HFAF COc1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cc1C 587180748 YWTBMNITDZNNJA-UHFFFAOYSA-N 412.187 2.583 0 1 HFAF CSc1cccc(N2C=C[C@]3(NCCc4c(C(=O)O)cccc43)C(C(=O)O)=N2)c1 963135073 WGXOLDTZAUSPIH-OAQYLSRUSA-N 409.467 2.922 0 1 HFAF CN(C[C@H]1Cc2c(cccc2N2C[C@@H]3C[C@H]2CN3)CN1)[C@H]1CCCc2cccnc21 1857644687 FUIQAGUAFJESOC-XARGGIHNSA-N 403.574 2.656 0 1 HFAF CC(=O)O[C@@]12CCC(C(=O)O)=CC[C@@]13CC[C@H]2[C@](C)(C=CC=C(C)C(=O)O)OC3=O 2356698516 ZPSQWDVEMDWXPJ-IRNNPGBSSA-N 418.442 2.782 0 1 HFAF O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2cnc3cc(F)ccc32)CC1 1380333 MXVWQEQAIWUYLQ-UHFFFAOYSA-N 417.462 2.972 0 3 HFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1 4295737 HPAKZGSCXYSNJQ-PZJWPPBQSA-N 412.486 2.930 0 1 HFAF CC(=N)N1CCC(Oc2ccc(C(=O)NCCOc3cccc(C(=N)N)c3)cc2)CC1 12355175 CGIQEVKSRVRGBR-UHFFFAOYSA-N 423.517 2.620 0 1 HFAF COc1cc(C[C@@H]2[C@@H](O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 13403772 SOCNBZCAGNYAED-WCJKSRRJSA-N 402.443 2.807 0 1 HFAF endogenous,in-man CCCCc1cc2c(cn1)=C(OC(=O)c1cccs1)[C@](C)(OC(=O)CC)C(=O)C=2 13817719 JGPRRANIFHIJEV-JOCHJYFZSA-N 413.495 2.526 0 1 HFAF COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1O 15271839 GSQDOAHDMWDTMG-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic CCOC(=O)COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OC)C(=O)OC2 28824031 ZODJPQVOSNYNIJ-WUXMJOGZSA-N 406.431 2.755 0 1 HFAF CCCN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1 35983674 XYJWQXXYDKTHKC-UHFFFAOYSA-N 400.508 2.849 0 1 HFAF COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(F)cc1 38512508 PIQRFUCZSGOHKB-UHFFFAOYSA-N 417.506 2.773 0 1 HFAF COc1ccc2c(=O)cc(C(=O)N[C@@H]3CCN(Cc4ccc5c(c4)OCO5)C3)oc2c1 40575980 JVYDKTASPQDGEO-OAHLLOKOSA-N 422.437 2.535 0 1 HFAF N=C(NCCCc1c[nH]cn1)NC(=O)C[C@H](c1ccc(F)c(F)c1)c1nccs1 40901337 QUIMJSLKSHDXOA-CQSZACIVSA-N 418.473 2.940 0 1 HFAF NC(=O)c1cnc(Nc2ccc(N3CC[C@H](O)C3)cc2)nc1NCc1ccccc1 53276064 XPFHFGPSTXPYCX-SFHVURJKSA-N 404.474 2.502 0 1 HFAF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2)C1 82133323 JGWNBWZVJSPELX-LMMKCTJWSA-N 421.545 2.963 0 1 HFAF C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(Cl)ccnc23)CCN1C(=O)c1ccccc1 95594564 GCVBUTCXASKBSB-CYBMUJFWSA-N 410.861 2.772 0 1 HFAF O=C(CNc1ccc(F)cc1)CN1CCCN(CC(=O)Nc2ccc(F)cc2)CC1 95755470 ZEGPBRYNPFYQAZ-UHFFFAOYSA-N 416.472 2.592 0 1 HFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3cc(F)ccc32)CC1 101500649 DWVOAFNEYSUISW-RHNCMZPLSA-N 409.527 2.783 0 1 HFAF COC(=O)CCCC(=O)O[C@@H]1/C=C\C(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]21 169354626 SGLITNALIKSZOM-LDZLGHTNSA-N 408.491 2.857 0 1 HFAF CNc1nc(Nc2cc(OC)c(C(=O)N3CC[C@@H](O)C3)cc2Cl)ncc1Cl 169705094 ZVVOOQDQQIQEIR-SECBINFHSA-N 412.277 2.784 0 1 HFAF CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ccn[nH]4)c3)cc2F)CS1(=O)=O 219661168 ALLQDJUUDNKGPW-SFHVURJKSA-N 419.507 2.749 0 1 HFAF COc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccc(F)cn2)C3)c(-n2nccn2)c1 226068690 JPVYMQJWWSDCGS-QOKNQOGYSA-N 423.448 2.882 0 1 HFAF CCC(=O)O[C@H]1[C@@H]2CC[C@@H]3/C(C)=C\C[C@@H](O)C(C)(C)C(=O)[C@@H](O)C[C@]13C[C@]2(C)O 238785932 JLLRIQKRZIZIFW-LVXPPXNPSA-N 408.535 2.533 0 1 HFAF COc1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586943213 WAFXQHMFMQANKD-UHFFFAOYSA-N 402.295 2.874 0 1 HFAF O=S(=O)(O)c1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1 587120062 PHMYEHMRVYLSCI-UHFFFAOYSA-N 413.337 2.728 0 1 HFAF CC[C@H](C)n1ncc(I)c1-c1nc2c(O)nc(S)nc2[nH]1 587179871 AOOGQNVQRLQOEP-YFKPBYRVSA-N 416.248 2.786 0 1 HFAF Oc1nc(O)c(I)c(-c2nc3cc(Cl)c(Cl)nc3[nH]2)n1 587181906 HRGTYRZABNPDMX-UHFFFAOYSA-N 423.985 2.738 0 1 HFAF CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@@H]2[C@H]3CN([C@@H]4CCOC4)C[C@H]32)n1 653681042 QTIPCEBKBHFQIU-PXWIGAEESA-N 417.460 2.719 0 1 HFAF CCOC(=O)[C@]1([C@H]2CCCC2=O)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962695019 BZWOCAHMDLIDJJ-UCMVZMLTSA-N 417.355 2.571 0 1 HFAF Cc1ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4[C@H]3NC(=O)CCN(C)C)cc2c1 1857749632 IVSKBLPKDGJOST-NFBKMPQASA-N 404.514 2.940 0 1 HFAF COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3cccc(C)c3C)CC2)cc1 1857760625 QMSCYZRNHSRTOC-NRFANRHFSA-N 412.530 2.581 0 1 HFAF COc1cc(O)c2c(c1)OC[C@H](c1ccc3c(c1OC)C[C@H](O)C(C)(C)O3)C2=O 2356456351 AHIRTDYBQWDALE-KDOFPFPSSA-N 400.427 2.843 0 1 HFAF CC(C)C[C@H](C(=O)NC1CC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 8235469 GIBHYPWRHVQSIL-WZONZLPQSA-N 408.502 2.897 0 1 HFAF biogenic S=C(NCc1ccccc1)N1CCN(c2ncnc3cc4c(cc23)OCO4)CC1 13528778 AZZXTBUGBRGYOM-UHFFFAOYSA-N 407.499 2.555 0 1 HFAF O=C(CCN1CCC(N2CCCC2)CC1)N1CCc2c(nc(O)c3ccccc23)C1 13536362 UBHBDORRUFBWGK-UHFFFAOYSA-N 408.546 2.775 0 1 HFAF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H]3CCC[C@@H](O)C3)cc2)cc1 26145615 SMIPFSAKTAQFJC-QKLQHJQFSA-N 419.499 2.645 0 1 HFAF CN(C)CCNC(=O)c1cccc2ccc(-c3ccc(NS(C)(=O)=O)cc3)nc12 27323837 MCMXFVAYNZYORG-UHFFFAOYSA-N 412.515 2.565 0 1 HFAF Cc1cc(C)c(C(=O)OC[C@H]2O[C@@H](n3cnc4c(Cl)ncnc43)C[C@@H]2O)c(C)c1 28865058 UZTCUMQGMUKVEC-RRFJBIMHSA-N 416.865 2.910 0 1 HFAF Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(N)=O)cc2C)c(C)c1 34817556 UPWFEMHWYOJHSZ-UHFFFAOYSA-N 410.503 2.726 0 1 HFAF COc1c(-c2cc3n(c2)CCN[C@@H]3C)c(F)cc2c1N(C1CC1)C[C@@H](C(=O)O)C2=O 45258394 MCKOWOUXMHZMCH-IAQYHMDHSA-N 413.449 2.833 0 1 HFAF Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(OCCN3CCOCC3)ccc1C2=O 49111558 PQWQKWNXFNDECT-UHFFFAOYSA-N 420.444 2.787 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(N)cc3)nc2n1 59258210 VGWVKEGLYKVJKQ-HOTGVXAUSA-N 420.517 2.724 0 1 HFAF O[C@H]1[C@H](O)CO[C@@H](n2cc(Cc3ccccc3)c3c(Br)cccc32)[C@@H]1O 66112456 RQIMRBAGOSOWDJ-GSEOLPGOSA-N 418.287 2.606 0 1 HFAF CC1=C(C(=O)Nc2ccccn2)C(c2ncc[nH]2)C(C(=O)Nc2ccccn2)=C(C)N1 72111506 GMKKEQXYVGJGFH-UHFFFAOYSA-N 415.457 2.712 0 1 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NCc1cccc(F)c1 72137620 MPMIVYRDVLZBTA-UHFFFAOYSA-N 411.481 2.605 0 1 HFAF O=C(O)Cn1cc(-c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2cccc(CO)c2-3)cn1 144908337 ZQJHZJUNQACNCK-LJQANCHMSA-N 404.344 2.906 0 1 HFAF CO[C@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147693623 GRGGMNIWCOHOKK-QRVBRYPASA-N 417.550 2.637 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC[C@@H]32)OCO4)cc(OC)c1OC 169355884 FWDFUPDYYVFPPF-REABXYAWSA-N 400.427 2.883 0 1 HFAF O[C@H](c1nccs1)[C@@H]1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1 199431565 GMCJXFMZACJNRH-BEFAXECRSA-N 411.531 2.873 0 1 HFAF Cn1cnc2ccc(-c3nccc(NC[C@H](O)CN4CCc5ccccc5C4)n3)cc21 220111094 KAKNPSALNJUISF-FQEVSTJZSA-N 414.513 2.861 0 1 HFAF Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1 473154392 GWHVRKQTJJTMGP-SECBINFHSA-N 407.450 2.779 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587091408 KKYNBFHJFOVDFK-UHFFFAOYSA-N 400.382 2.816 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[C@@H](N)C(=O)O)(c2ccccc2N)N1 587746356 MSTOJNYEQZKIAT-NCDWJDPGSA-N 422.298 2.750 0 1 HFAF Nc1ncc(-c2cc(-n3cccn3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653778414 SMXJCXLQSFBATF-UHFFFAOYSA-N 409.347 2.753 0 1 HFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccc2)C[C@H]1c1cccs1 1772642517 ATZFTTMGAVDZKL-SFHVURJKSA-N 404.557 2.963 0 1 HFAF CC(=O)N(C)CC(=O)NCc1cnc2scc(-c3ccc(Br)cc3)n12 1857761017 FQRQYKNHJCHSRJ-UHFFFAOYSA-N 421.320 2.920 0 1 HFAF O=S(=O)(c1ccc2[nH][nH]c(=Nc3ccc(F)c(Cl)c3)c2c1)N1CCC(O)CC1 1911575406 BSRVAFPEQURUFP-UHFFFAOYSA-N 424.885 2.666 0 1 HFAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3[C@@H](O)C[C@@H]12 2356494250 WWNAKNLFTIEHKX-GPHJMXDQSA-N 421.578 2.776 0 1 HFAF CN1[C@H]2CCN(Cc3cccs3)[C@@H]2C(=O)NC[C@H]1CCC(=O)Nc1ccccc1 2356812105 BRZGDXLBKVVNQA-LMNJBCLMSA-N 412.559 2.540 0 1 HFAF COC(=O)[C@]1(C)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61959747 SERYQASPTZIGQT-OZQHCQBDSA-N 412.873 2.814 0 3 HFAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCCCC(=O)OC)CC1 3782799 ZAOGUNVLRMKUET-UHFFFAOYSA-N 404.507 2.781 0 1 HFAF Cc1c(N2CC[C@@H](CNCCF)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 6520906 HANPEKCGUZAVLS-ZDUSSCGKSA-N 405.445 2.708 0 1 HFAF COc1cc2ncnc(N3CCN(C(=S)Nc4ccccn4)CC3)c2cc1OC 13491531 BXQZTLLDYAHCJP-UHFFFAOYSA-N 410.503 2.561 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3N[C@H]3COC(=O)N32)OCCO4)cc(OC)c1OC 25989768 CNEAVPMHGNQTRI-RTBURBONSA-N 414.414 2.777 0 1 HFAF O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(=S)[nH]c45)CC3)c2[nH]1 40980681 JVRSVDKUXJFOLO-UHFFFAOYSA-N 410.503 2.596 0 1 HFAF Cc1ccc(-c2nc(C(=O)N[C@H](C(=O)OCCOCCN(C)C)C(C)C)co2)cc1 82070296 FXPQBEUMRJUERI-IBGZPJMESA-N 417.506 2.526 0 1 HFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1cccc(F)c1 95907678 WZBRFFSCCRUACF-AABGKKOBSA-N 415.465 2.562 0 1 HFAF Cc1nc(N)nc2c1cc(-c1ccc(N3CCCC3)nc1)c(=O)n2[C@H]1CC[C@H](O)CC1 140061363 AHQRMXFHEMSOSW-CALCHBBNSA-N 420.517 2.820 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3ccc4cc[nH]c4c3)nc12 143924865 GKWDEEDUAOXXQS-AWEZNQCLSA-N 419.489 2.563 0 1 HFAF O=C(CCCc1cn[nH]n1)NC1CN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1 217388287 SLZIIFISYOBDFU-UHFFFAOYSA-N 412.277 2.571 0 1 HFAF Cc1cccc(-c2nnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)o2)c1 218220447 PRKYEWVCKHGIFQ-GZBFAFLISA-N 410.434 2.714 0 1 HFAF COC(=O)C1=C[C@@H]2C3=C(N4CCCN(C)CC4)c4ccccc4N(C)C3=N[C@H]2C=C1 299848297 WYSWBAFAVAIVFM-OALUTQOASA-N 404.514 2.551 0 1 HFAF O=S(=O)(c1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1)N1CCOCC1 587079685 FVGJHBLCZDMCJP-GOSISDBHSA-N 419.890 2.913 0 1 HFAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587436004 LQYQQQKQACKYQK-ZCCHDVMBSA-N 401.459 2.693 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1cccn1-c1ccc(S(N)(=O)=O)cc1)[C@@H](C2)C3=O 587448996 OBIUPLHSBGDNKX-HRAATJIYSA-N 410.451 2.622 0 1 HFAF Cc1nnc2ncc3c(n12)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3 653905712 BODWWFCPUUAGKO-JCGVRSQUSA-N 402.424 2.829 0 1 HFAF COC(=O)C[C@@H]1C(=O)N(C2CC2)C=C[C@]12c1cccc(Br)c1CCN2C 963289922 RTONYHMUQTXKPT-UZLBHIALSA-N 419.319 2.830 0 1 HFAF CCc1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)on1 1772585419 FNRRGXMDMGRGGI-YMNVWFMLSA-N 407.521 2.837 0 1 HFAF CC(C)NC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772622526 GBRQNZFZGYYTSA-CRAIPNDOSA-N 415.513 2.968 0 1 HFAF Cn1cc(CN[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@@H]2O)c2ccccc21 2356756767 JTPYGZDVXQLFBY-ZSXHRAQDSA-N 405.420 2.960 0 1 HFAF Cn1cc(CCC(=O)N2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cn1 13597002 XZGWWESUCLOILK-MRXNPFEDSA-N 418.488 2.966 0 3 HFAF COc1ccccc1N1CCN(CCCCNC(=O)c2cccn3nccc23)CC1 13491628 CXWMHNWEROVFMB-UHFFFAOYSA-N 407.518 2.675 0 1 HFAF COc1cc(-c2cc(=O)c3c(OC)c(OC)c(O)c(OC)c3o2)cc2c1OCO2 15271833 CGTBQRCRPZRVCN-UHFFFAOYSA-N 402.355 2.929 0 1 HFAF biogenic CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)nc21 26821536 IGHQOPGUHYXGKR-UHFFFAOYSA-N 410.449 2.576 0 1 HFAF Cc1ccc(NC(=O)OCc2ccccc2)c(C(=O)N[C@H](CC(=O)O)C(=O)CF)c1 28825303 NNNFOBXDUHWEQN-QGZVFWFLSA-N 416.405 2.855 0 1 HFAF C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CN1CCNCC1 40466964 GJTROIMIHOJIPQ-BRFDOSINSA-N 412.574 2.644 0 1 HFAF COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1N 66101628 RBTFYFDMKCQMIB-UHFFFAOYSA-N 403.387 2.791 0 1 HFAF O=C(CNC(=O)c1csc(-c2ccc(Cl)cc2)n1)NCCCN1CCCC1 82084862 CJXSGVZEMKLWQI-UHFFFAOYSA-N 406.939 2.795 0 1 HFAF CCOC(=O)C1=C(COCCN)NC(C)=C(COCOC)[C@@H]1c1ccccc1Cl 95535381 XNRHVPPKROCZAL-IBGZPJMESA-N 424.925 2.714 0 1 HFAF COc1ccc(N2C[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)N(C)C2=O)cn1 95565059 MNYPABLLXFOJKV-HNNXBMFYSA-N 409.273 2.954 0 1 HFAF COC1=C(c2ccc(F)cc2)C(=O)O[C@H]1[C@@H](O)c1ccc(N2CCOCC2)c(F)c1 95594953 KSBTYSDCRRYFJU-FPOVZHCZSA-N 417.408 2.818 0 1 HFAF Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2 102387303 KSYMPXAPVHFASU-YLFCFFPRSA-N 422.547 2.942 0 1 HFAF O=C1NC[C@H](c2ccc(OCCN3CCOCC3)cc2)N1c1ccc2nc[nH]c2c1 116195128 UFZPJJNCLLHZBZ-OAQYLSRUSA-N 407.474 2.545 0 1 HFAF CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(-c3ccc(F)c(F)c3)no2)CC1 147403163 UPBJWRXHQFMCET-BJHJDKERSA-N 400.451 2.925 0 1 HFAF Cc1ccc(F)cc1Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205047500 BPMOOGONMPIWLZ-UUASQNMZSA-N 407.409 2.675 0 1 HFAF CNC(=O)c1cccc(-c2nc(N3CCOCC3)c3cc(OC)c(OC)cc3n2)c1 299856677 DDVSDSRGAZOBAF-UHFFFAOYSA-N 408.458 2.510 0 1 HFAF Cc1nc2[nH]c(-c3sc(NS(C)(=O)=O)nc3C)nc2cc1Br 586951638 SDUGJGRKCRINKP-UHFFFAOYSA-N 402.299 2.832 0 1 HFAF c1cc2c(cc1-c1nnc(SCc3nc4ccc(-n5cnnn5)cc4[nH]3)o1)OCO2 586970404 ZGWCBMAJZQSXLU-UHFFFAOYSA-N 420.414 2.610 0 1 HFAF COC(=O)c1ccnc2[nH]c([C@H](N)c3cc(OC)c(OC)cc3Br)nc12 586977162 YOESFNMTEPPSJX-CYBMUJFWSA-N 421.251 2.572 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N3CCN(C)CC3)nc2)N1 587769669 ZDBOIYPRVAKIHG-KZULUSFZSA-N 420.330 2.754 0 1 HFAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2cccnc2)(c2cnccn2)N1 962722476 XLQLVGGVXXFPNG-VQIMIIECSA-N 418.350 2.920 0 1 HFAF COc1nc(C2=NOC[C@H](COc3ccc(F)cc3C)N2)ccc1-n1cnc(C)c1 1772612081 LCNNXPVBNQYXHN-INIZCTEOSA-N 411.437 2.761 0 1 HFAF Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cccc12 1772631659 CIZGMOQTMITLCC-GFCCVEGCSA-N 423.864 2.653 0 1 HFAF O=C(NCc1ncccc1F)c1cnc(CCNCCc2nc3ccccc3[nH]2)s1 1857535849 GMTQYBCGIZVFSI-UHFFFAOYSA-N 424.505 2.858 0 1 HFAF CN(C)CCOc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N2CCCC2)cc1 1857632601 ZEWYIGRSLSMXEZ-QFIPXVFZSA-N 409.530 2.591 0 1 HFAF COCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccccc1F 4799121 PQYXHKOTYBUDBT-UXHICEINSA-N 416.449 2.516 0 1 HFAF CC(=O)N[C@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1)[C@H](C)c1ccccc1 13309509 HGSOUJPIFSDBKJ-WCYXXEBNSA-N 413.470 2.749 0 1 HFAF in-man COc1cc(C[C@H]2CN(C(C)=O)[C@H](Cc3ccccc3)CN2C(C)=O)cc2c1OCO2 13379060 LGVCEIBVKNARBM-RTWAWAEBSA-N 424.497 2.657 0 1 HFAF biogenic COC(=O)[C@@H]1C[C@@]23CN(C)C[C@@H](CC(=O)C4=C2[C@@H]1CC4)[C@@]31CC[C@@](O)(C(C)C)OC1 14955742 YVLZKLOWMPZZGP-GKEDKAFXSA-N 417.546 2.548 0 1 HFAF biogenic COc1ccc(-c2c(-c3ccc(F)cc3)nc3sc(S(N)(=O)=O)nn23)cc1 28975698 PKWFSYINLKNMBZ-UHFFFAOYSA-N 404.448 2.920 0 1 HFAF C[S@@](=O)c1ccc(-c2nc3n(c2-c2ccc([S@](C)=O)cc2)CC[S@@]3=O)cc1 40505739 DSORYYVYFDTNKN-OYUWMTPXSA-N 418.565 2.813 0 1 HFAF [O-][n+]1nc2c(I)cnn2c2cc(OCc3cccs3)ccc21 42919949 MNJXFHRXZOGVRZ-UHFFFAOYSA-N 424.223 2.761 0 1 HFAF C[C@@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1 49054367 BZCVKCOKZBGXCF-QGZVFWFLSA-N 413.485 2.952 0 1 HFAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(C)(C)N(C)C)cs1 82069249 BRNYOHSMTNFSHO-MRXNPFEDSA-N 403.548 2.930 0 1 HFAF CC(=O)NCCNc1ncc(C(=O)NCc2ccccc2)c(-c2ccc(F)cc2)n1 82141211 BLEKZILWBUUZFO-UHFFFAOYSA-N 407.449 2.761 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)NC[C@H]1C 95679216 KEOHYABIBOQBRE-ZOCZFRKYSA-N 417.550 2.909 0 1 HFAF CCOC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(C)cc3)nn2)CC1 96285719 OZRJPRDZSGRZRX-UHFFFAOYSA-N 419.576 2.927 0 1 HFAF Cc1cccc(CCNC(=O)C2CCC(C/N=c3/c(N4CCCC4)c(O)c3=O)CC2)c1 101721884 XZWYNYPNINPTAZ-MEFGMAGPSA-N 423.557 2.603 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(O)c3)nc2n1 146753441 TUZMNLWMEOSPRY-HOTGVXAUSA-N 421.501 2.848 0 1 HFAF COc1cc([C@H]2[C@@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O 169688382 AENWJMFMEAIEOW-PMACEKPBSA-N 402.406 2.952 0 1 HFAF COCC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 195093765 MGSKCMAFXTVVHJ-PNLZDCPESA-N 414.527 2.743 0 1 HFAF CC(C)c1nnc(NC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)s1 195447810 UEJABVQMXBEYNT-XOUADPBQSA-N 402.520 2.968 0 1 HFAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C(=N)N)cc2[nH]1 586938560 WICKEKMRIMZKIV-HNNXBMFYSA-N 403.533 2.620 0 1 HFAF O=C1COc2cc(Br)ccc2N1CCc1nc2c(Cl)ncnc2[nH]1 586999919 KKZPAXAVGAFWPD-UHFFFAOYSA-N 408.643 2.737 0 1 HFAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CN(C)S(C)(=O)=O 587860322 TXTVDGBUZGMPFS-UHFFFAOYSA-N 406.291 2.787 0 1 HFAF COc1cccc([C@H](C)Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587930578 KDQPUIAVGPGVNE-QGZVFWFLSA-N 422.529 2.668 0 1 HFAF CCOC(=O)C(=O)C[C@]1(C(C)C)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962625942 DIIZPSONOASCQG-RDTXWAMCSA-N 417.380 2.558 0 1 HFAF CCOC(=O)CCC(=O)NC[C@@]1(C(C)(C)C)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963634117 JKZWQNSYEICEKB-NPMXOYFQSA-N 420.550 2.939 0 1 HFAF Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 1857607387 FCUKFDGGKFWZJB-UHFFFAOYSA-N 408.289 2.541 0 1 HFAF CN(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1CC[C@H]2[C@@H](S(C)(=O)=O)C[C@H]1N2C 1911576171 VUZUOMXQVYVTPT-TWMKSMIVSA-N 406.470 2.665 0 1 HFAF Cc1ccccc1CN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356305679 WKZDZAHNYDFFLS-GPJHCHHRSA-N 404.514 2.537 0 1 HFAF C[C@H](CCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356753470 AHNZPQNYGMNACV-YHTMLTQDSA-N 405.447 2.849 0 1 HFAF Cc1sc2nc(COC(=O)CNC(=O)c3ccccc3Cl)[nH]c(=O)c2c1C 201451788 IKLZOIPFMBVTAP-UHFFFAOYSA-N 405.863 2.728 0 3 HFAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCO)cc1 4041401 HBOMAZHZYVJDQV-PKOBYXMFSA-N 405.857 2.745 0 1 HFAF CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)C 13582976 KLORAOGGZZEIGS-JDRICQGSSA-N 411.587 2.665 0 1 HFAF Cn1cc(C2=C(c3c4n(c5ccccc35)C[C@@H](N)CC4)C(=O)NC2=O)c2ccccc21 13861120 MJXTZIXADVKTDA-AWEZNQCLSA-N 410.477 2.974 0 1 HFAF CCOC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 20150867 ZJKRNAGZKRBGEB-SMOZNVCYSA-N 424.472 2.636 0 1 HFAF CNc1nc2c(CCNCC34CC5CC(CC(C5)C3)C4)c3nc(N)[nH]c(=O)c3cc2[nH]1 95921285 HJDZMDZEUQKVPL-UHFFFAOYSA-N 421.549 2.772 0 1 HFAF in-vitro O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NC1CCCC1 102954678 FKTPCIYXDOTNIS-UHFFFAOYSA-N 424.482 2.754 0 1 HFAF Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(F)c2)c2c(N)ncnc21 114737374 WUVMRQNYFNAOGE-UHFFFAOYSA-N 402.433 2.883 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1)[C@@H]1C[C@H]31 169337786 CVFRAPADPJHEKM-NENAYYCWSA-N 423.532 2.781 0 1 HFAF COCCOc1ccc2c(c1)[C@@]1(N=C(N)N(C(C)C)C1=O)C1(CCC(OC)CC1)C2 169700396 RIFDAWAZZQDCGV-KGBGCIRMSA-N 415.534 2.604 0 1 HFAF CN1CCN(c2nccn3c(-c4ccnc(NCc5ccsc5)n4)cnc23)CC1 169701245 DQKPALFPDGEGBU-UHFFFAOYSA-N 406.519 2.612 0 1 HFAF N[C@@H](CC(=O)N1CC(=O)Nc2cc(F)c(F)cc2C1)[C@H]1CCc2cc(F)c(F)cc21 473136215 ZLZAMBGZDXFNOU-SGTLLEGYSA-N 421.394 2.971 0 1 HFAF CCOC(=O)[C@H](F)[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554742 JCROKKFFBUTTFO-XERREHJYSA-N 418.373 2.557 0 1 HFAF CCOC(=O)[C@]1(c2cnc(OC)nc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587774354 MRTJPIOHRAPWFE-XTZNXHDOSA-N 424.270 2.728 0 1 HFAF C[C@@H]1CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1 653685085 YNXQMEOOIAVACB-XBFCOCLRSA-N 418.448 2.546 0 1 HFAF CC(=O)C[C@]1(c2cnn(-c3ccccc3)c2O)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963027313 LFTGXAQWIHIZDQ-FYSMJZIKSA-N 416.481 2.854 0 1 HFAF O=C(Cc1c[nH]c2ccccc12)NCc1cn(CC(=O)Nc2ccc(Cl)cc2)nn1 1772657357 MFGFKBWHPQLBRN-UHFFFAOYSA-N 422.876 2.910 0 1 HFAF COc1cc([C@@]23OC[C@@H]4[C@H]2CO[C@H]4c2cc(OC)c(O)c(OC)c23)cc(OC)c1O 2356433498 LEUPVRQBQXLAPY-HFJUKQETSA-N 416.426 2.723 0 1 HFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CCC2CCCC2)c1 61927631 LEUDGCPHBHYQRW-FQEVSTJZSA-N 410.511 2.900 0 3 HFAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCC3)c21 2459313 GSKFSPAIXIFIPP-UHFFFAOYSA-N 413.337 2.923 0 1 HFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccccn2)C[C@@H]1C 6140633 ZKBGOBDREZKAGY-NSHDSACASA-N 424.320 2.620 0 1 HFAF COc1ccc(C[C@H](CO)[C@H](CO)Cc2cc(OC)c(OC)c(OC)c2)cc1OC 15271970 SVRVYSPHALZKSA-MSOLQXFVSA-N 420.502 2.732 0 1 HFAF biogenic COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(CCc2ccccc2)CCO1 27709504 SFTOTGBCNYASFB-INIZCTEOSA-N 403.910 2.604 0 1 HFAF CCOC(=O)CC(=O)N1[C@@H]2Cc3cc4c(cc3[C@H]1Cc1cc3c(cc12)OCO3)OCO4 27859008 AXSFJPVMXPCTEH-IAGOWNOFSA-N 423.421 2.820 0 1 HFAF CC(=O)Nc1cc(O)c(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)cc1Cl 29213576 AODMKNARDARWCY-INIZCTEOSA-N 417.893 2.635 0 1 HFAF CS(=O)(=O)Nc1cccc(OC[C@H](O)CN2CCC(c3ccccc3)CC2)c1 29340966 PNJMHMJYEJKLET-HXUWFJFHSA-N 404.532 2.677 0 1 HFAF CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OC(=S)c1ccccc1 31905980 IKZDKHCUTFBVAG-APNJTCTJSA-N 402.468 2.594 0 1 HFAF NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=[S@]2c1ccc(-c2ccccc2)cc1 73164198 WCBOSBJOUNJDBP-RUZDIDTESA-N 418.521 2.923 0 1 HFAF COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 95575679 CULJDSKNQZZTMZ-ZDUSSCGKSA-N 404.430 2.557 0 1 HFAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](c1nc(C(=O)N2CCCCC2)co1)C(C)C 103185885 OVVSGDSCMHDJDT-AEFFLSMTSA-N 422.526 2.768 0 1 HFAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)cc1 586937016 CIMKFZLGENGGQS-NSHDSACASA-N 400.460 2.638 0 1 HFAF O=S(=O)(Cc1nc2ccc(CO)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950140 ALNOBWUEHCVTMV-UHFFFAOYSA-N 400.504 2.987 0 1 HFAF NS(=O)(=O)c1ccc2nc(-c3cc(I)ccc3F)[nH]c2c1 587182703 OTOZCNPZBNVSJP-UHFFFAOYSA-N 417.203 2.621 0 1 HFAF N=C(N)c1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1 587184397 RWQCQRQECOSPJL-GFCCVEGCSA-N 405.243 2.694 0 1 HFAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587393110 GFBIGLBHGHCLLY-SZNDQCEHSA-N 404.463 2.711 0 1 HFAF COc1cc(Cl)cc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)c1OCC(=O)O 962921871 FMKRWHVRLLVVBI-IBGZPJMESA-N 418.877 2.749 0 1 HFAF COc1cc([C@H]2c3cccc(Br)c3CCN2C)ccc1OCC(N)=O 963288452 BGCQDSGKGBYORY-IBGZPJMESA-N 405.292 2.899 0 1 HFAF COc1cccc(OCc2cc(C(=O)N3CCN(c4ccccc4O)CC3)no2)c1 11661762 FOCOYEPEVYNGDT-UHFFFAOYSA-N 409.442 2.930 0 3 HFAF COC(=O)c1ccc(CSc2nc3n(-c4ccc(F)cc4)[nH]cc-3c(=O)n2)o1 100455696 JMKMCFGHZSXWPT-UHFFFAOYSA-N 400.391 2.871 0 3 HFAF CCN(CC)CCC(=O)N1CCOc2ccc(CN3CCC[C@@H](COC)C3)cc2C1 11880798 CUUFVEDZXZHPEV-OAQYLSRUSA-N 417.594 2.998 0 1 HFAF COc1ccc(C[C@]2(CCC(=O)N[C@@H](C)c3cn(C)nc3C)CCC(=O)N2)c(F)c1 12053541 LNABHLRNXWGJJM-FPTDNZKUSA-N 416.497 2.725 0 1 HFAF CCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC 27100862 YEQAIABTGKYTAZ-ZWKOTPCHSA-N 420.506 2.745 0 1 HFAF O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCC[C@H]3CO)c(F)cc2c1=O 29344153 ASGCRDMVBIOIHQ-AWEZNQCLSA-N 400.381 2.928 0 1 HFAF Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C 40391104 AXRLMUXJHUDPKS-UHFFFAOYSA-N 414.535 2.655 0 1 HFAF CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cnc(N(C)C)nc3)cc2n1 45300038 BERMWPOSONSRQV-UHFFFAOYSA-N 417.477 2.764 0 1 HFAF COC(=O)N1C[C@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1 72181464 HBAYELCLYQCKKQ-WOJBJXKFSA-N 419.497 2.501 0 1 HFAF O=C(C1CCOCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1ccccc1F 95794735 DGNOTBMHYXHUKB-DHIUTWEWSA-N 424.516 2.794 0 1 HFAF NC(=O)NCCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1 103229059 UEKXHCLGSLQRLP-UHFFFAOYSA-N 416.894 2.718 0 1 HFAF CN1CCN(Cc2ccc(Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1 149944930 VUXSMJMFFIEGDP-UHFFFAOYSA-N 408.531 2.795 0 1 HFAF Cc1nn(C)c(C)c1[C@@]1(C(N)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342254 MITPRJYMPCUCRH-SIKLNZKXSA-N 409.417 2.621 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CC(=O)O)c1ccccc12 587770844 RJEXTNJWHKOEIS-OVWNDWIMSA-N 419.250 2.797 0 1 HFAF CN1CC2(CCN(c3ncc(-c4ccc5c(N=c6cncc[nH]6)ccnc5c4)cn3)C2)C1 1857534588 YKYDEMXMOOSKRT-UHFFFAOYSA-N 424.512 2.789 0 1 HFAF C[C@@H](CC(=O)N1CCC(O)([C@@H](C)n2cnn3cccc3c2=O)CC1)c1ccccc1 1857637934 XOTYOXIRFGNVPF-ZWKOTPCHSA-N 408.502 2.604 0 1 HFAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4053693 DDBZIIMKHMQMRL-RZUBCFFCSA-N 421.497 2.962 0 1 HFAF O=C1N[C@H](N2CCCC2)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@@H]2c1ccccc1 26954751 JLFMFPCYQYWJTB-ILWGZMRPSA-N 400.482 2.562 0 1 HFAF CCOC(=O)c1c(C)cc2cnn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2c1C 28757296 QEPVTPUVOBWPJW-UHFFFAOYSA-N 400.456 2.583 0 1 HFAF C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28967367 OEMLVLZERHBEJW-PSASIEDQSA-N 421.345 2.578 0 1 HFAF CON(C)C(=O)[C@@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C 100728189 LRUKRYSFUMBIKG-QKPAOTATSA-N 414.287 2.877 0 1 HFAF COc1ccccc1-c1ccc(N)c(C(=O)Nc2cnccc2N2CCC[C@H](N)C2)n1 103236846 NHSQXBFITOTDBX-HNNXBMFYSA-N 418.501 2.914 0 1 HFAF Cc1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1 112932055 AHWHGALWRKOGIW-UHFFFAOYSA-N 423.494 2.607 0 1 HFAF COc1ccc(C(=O)N2C[C@@H]3CN(c4cnc5ccccc5n4)C[C@@H]3C2)c(OC)c1 116823277 GAJZBCYMNQLJBC-IYBDPMFKSA-N 404.470 2.855 0 1 HFAF C#CCN(Cc1cccc(F)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140389964 ZWMXMUIDHNUKBY-OAQYLSRUSA-N 400.404 2.719 0 1 HFAF c1ccc([Si]2(c3ccccc3)CC[C@H](N3CCN(c4ncccn4)CC3)C2)cc1 170112556 IMRORAWGDQBJKV-NRFANRHFSA-N 400.602 2.634 0 1 HFAF O[C@H]1[C@@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21 202795751 JQUBXCDDRXAMLF-ITDIGPHOSA-N 412.302 2.712 0 1 HFAF C/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC[C@@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 238737685 IQTUMZPQDFIKPO-DPSHOQHZSA-N 404.459 2.937 0 1 HFAF O=C1c2ccc(O)cc2O[C@@](c2ccc3c(c2)OCO3)(C(O)O)[C@@H]1c1ccc(F)cc1 587359293 RFFCKYIVAUDKLP-NFBKMPQASA-N 424.380 2.825 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCC(=O)NC[C@H]3CCCO3)cc1)O2 587385367 CHXNSQZBSQWMNP-DYESRHJHSA-N 410.470 2.958 0 1 HFAF Cc1cccc(NC(=O)C[C@@H](C)C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)c1 1772586225 KAFUTOCNPUPSNE-VGSWGCGISA-N 420.513 2.780 0 1 HFAF CC(C)=C1NC[C@@H](C[C@@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O 2356325402 ORLYCPMTZCIIJO-FATZIPQQSA-N 402.454 2.522 0 1 HFAF CC(=O)c1c(O)c(C(C)C)cc2c(c1=O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2O[C@H]3O 2356452205 JBKKPDPDDVIENY-MKQKURRLSA-N 402.487 2.907 0 1 HFAF COc1ccccc1N1CCN([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1 55166886 CROREQCUPPQWJP-IBGZPJMESA-N 415.559 2.671 0 3 HFAF O=C(O)c1cn([C@H]2C[C@@H]2F)c2c(Cl)c(N3C[C@H]4CCCN[C@H]4C3)ccc2c1=O 26962314 AFMFUHGGYQYXAD-NCFRWKGYSA-N 405.857 2.824 0 1 HFAF CNC(=O)[C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C 71330246 BOOJTNOOPUYIQF-KRWDZBQOSA-N 424.950 2.909 0 1 HFAF COc1cc2nc(N3CCN(C)CC3)nc(NCCCOC(C)C)c2cc1OC 82128938 GOEIQPOEHQGRNJ-UHFFFAOYSA-N 403.527 2.626 0 1 HFAF CC[C@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207620 ZVNVZBHOSHVAKV-KRWDZBQOSA-N 410.449 2.719 0 1 HFAF CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=C[C@H](O)C[C@@H]3[C@@](C)(CC(=O)c2ccoc2)[C@@H]1C 85723429 OSDZAFSCVXXDJG-NGJLOITBSA-N 402.443 2.681 0 1 HFAF CCCCC(=O)NCCC(=O)NC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169370387 SBQOWEBUOKBKCH-AWOIQTLVSA-N 408.539 2.794 0 1 HFAF CN(C(=O)c1cnco1)c1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 219740417 XMEVPXKZDBKMAB-HXUWFJFHSA-N 407.470 2.749 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@@]3(C)C=C(c4ccccc4F)NO3)[nH]c2c1 587155649 JNBKMNOOPSRNCC-LJQANCHMSA-N 402.451 2.743 0 1 HFAF NC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587169748 JODXWULGDAFBIL-IBGZPJMESA-N 424.457 2.869 0 1 HFAF Cc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1Cl 587182812 STCNVFJCTPRUKT-UHFFFAOYSA-N 402.579 2.998 0 1 HFAF COc1ccc([C@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(OC)c1 962890051 AWNIVCFRZRTYCL-PGRDOPGGSA-N 417.433 2.940 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3)n2)[C@H](NCc2cccc(F)c2)C[C@H]1O 2356611241 PMSABNKEWCLRAI-MYDTUXCISA-N 407.489 2.973 0 1 HFAF CO[C@@H]1C=C(CC[C@]2(O)[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@@H]3C(C)(C)CCC[C@@]32C)C(=O)O1 2356611926 NXRPMVSGYGPUIP-AREIRCCYSA-N 424.534 2.728 0 1 HFAF CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@@H]2[C@H]1CCN2C1CCCCC1 2356848340 PDTSCEXZWQQWMW-BKULYWANSA-N 424.589 2.562 0 1 HFAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(C[C@@H]3NC(=O)NC3=O)c2)CC1 837584 QCGLPBJBMLGTBV-FQEVSTJZSA-N 422.529 2.547 0 1 HFAF CC(C)CCN1CCC(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1 15731720 SEAJUSXYNVHSTD-UHFFFAOYSA-N 421.607 2.977 0 1 HFAF C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 28385502 DCESBVWXVDPRFT-LLVKDONJSA-N 407.879 2.522 0 1 HFAF COc1ccc([C@@H](O)[C@@H]2CO[C@@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC 39289638 YHXRGUWLQJECEW-LDHQQMMRSA-N 404.459 2.751 0 1 HFAF in-vitro Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2Cl)c1 40411717 JOYQAGLZWMOZGT-HNAYVOBHSA-N 408.377 2.789 0 1 HFAF COc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)cn1 45289075 XFWJNKPDHNMLIO-RDTXWAMCSA-N 408.506 2.874 0 1 HFAF COc1cccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)c1 66104800 YAPHDFSKNABNOT-GFOJFJKKSA-N 403.862 2.506 0 1 HFAF COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1ncccc1C3=O 72124615 URUNTVJOMLUQIF-UHFFFAOYSA-N 416.437 2.912 0 1 HFAF CCCCNc1nnc(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)s1 73198631 BPMBJLPQXTWODF-UHFFFAOYSA-N 414.553 2.608 0 1 HFAF COC(=O)C1=C(C)N2C(=O)[C@H](C)O[C@@]2(C)[C@@H](C(=O)OC)[C@@H]1c1cccc(Cl)c1 95561112 VATSEXHMKXLIJD-NLAUVIEVSA-N 407.850 2.637 0 1 HFAF COc1ccccc1-n1c(-c2ccccc2Cl)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 95590510 GUFPBYBPFUDKIX-UHFFFAOYSA-N 421.844 2.994 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(CCC(F)(F)F)C23CN(C(=O)COC)C3)cc1 95796446 WAHADWBAURCFAY-HECAZONMSA-N 412.452 2.660 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CN(C)C1 95865118 ZMGNRGJAEXQFIN-HXUWFJFHSA-N 407.514 2.918 0 1 HFAF CCCNC(=O)N1CC2(CCN(C)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95865151 PDNJHSSIHCDRRK-GOSISDBHSA-N 400.523 2.609 0 1 HFAF O=S(=O)(c1ccc(C(O)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12 96906457 DKCNEOGCAFATSO-AEFFLSMTSA-N 421.400 2.982 0 1 HFAF CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C)nn2C)ncc1Cl 117501705 NHIFURJSFQMRDX-UHFFFAOYSA-N 407.887 2.567 0 1 HFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC(O)C4)cn3)nc2n1C1CCCC1 117724486 KEQJQAXNSQMEQW-UHFFFAOYSA-N 421.505 2.568 0 1 HFAF Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(N[C@@H]4CCOC4)ncc3C)c[nH]2)c1 169693451 KYDULSQTJOOXEV-UYAOXDASSA-N 421.501 2.753 0 1 HFAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCc2ccccc2)C[C@@H]3[C@@H]1C5 195309251 ZELXTDSEXKEECP-GPBPBGFXSA-N 421.537 2.644 0 1 HFAF COCCOc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCCO)no2)cc1C#N 202711540 NVIDYKGDESKLSH-HXUWFJFHSA-N 420.469 2.870 0 1 HFAF C[C@H]1c2nnn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1F 225981371 VUEKYCQHMDEYNN-JTQLQIEISA-N 406.343 2.975 0 1 HFAF C[C@]12CC[C@@H](O)C[C@@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H](O)[C@H](O)CCC(=O)O)CC[C@H]12 261496565 JHBLUEHIRYMJOU-CGZKLOGMSA-N 424.578 2.564 0 1 HFAF endogenous,in-man Cc1ccc(O)c2c3c(nn12)CC[C@](C)(NC(=O)c1ccc(-n2ccnn2)cc1)C3 299860916 JXUHWRAICGRTPX-QFIPXVFZSA-N 402.458 2.606 0 1 HFAF CC(C)C[C@@H]1C(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473198767 WEQIBKXPYLIORA-XUVXKRRUSA-N 411.454 2.908 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@@H](C)O)cc1 586933990 APDHVNOYSZPBAI-PXAZEXFGSA-N 418.519 2.664 0 1 HFAF O=C(N[C@H](Cc1nc2cc(Br)cnc2[nH]1)C(=O)O)OCc1ccccc1 587202487 ISRCJPPWVJMSKA-CYBMUJFWSA-N 419.235 2.643 0 1 HFAF C[C@H]1CN(c2ccc([C@@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cn2)C[C@@H](C)O1 963225429 KFGAAKZTIGHLMJ-ORUILCKDSA-N 418.497 2.932 0 1 HFAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C[C@@H](O)CCN(C(=O)OC(C)(C)C)C1 963631432 DJCQCSNWJJNFFL-AYSMAOOMSA-N 406.523 2.825 0 1 HFAF Cc1ccc(NC(=O)C[C@@H](C)C(=O)N[C@@H]2C(=O)N3CCCN3Cc3ccccc32)cc1 1772652502 UQLFFKMASPYAJT-VGSWGCGISA-N 420.513 2.780 0 1 HFAF COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c([C@H](O)C3CC3)sc21 1857558343 UOUHNBIDBBJEIW-GOSISDBHSA-N 414.527 2.866 0 1 HFAF c1ccc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2 1857631399 SPZGRPOIKPGRQR-RPBOFIJWSA-N 419.617 2.771 0 1 HFAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(OC)cc1 2356301344 AJDWPSWWXWDUFK-YHELAOLJSA-N 416.566 2.638 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1CC[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 13561131 OZZXOUBEEJVMRP-XFNCPJSQSA-N 408.347 2.565 0 1 HFAF CCCCCCC(=O)CCCCCCCCC[C@H](O)[C@H](O)[C@@](N)(CO)C(=O)O 14611825 YCSMVIFHUJOGKU-ZJOUEHCJSA-N 403.560 2.533 0 1 HFAF biogenic CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)OCC)cc3)cc2n(CCC)c1=O 28567050 JAHVHWSIAOLMAC-UHFFFAOYSA-N 413.474 2.920 0 1 HFAF CC(=O)O[C@]12CC[C@](C)(O)C=C[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 28966443 AROWACRIPDBCHW-MWVIGJKDSA-N 404.459 2.688 0 1 HFAF O=C1CN2C(=NN1)C1=C(N=C2c2ccccc2)N(c2ccccc2)C(=O)N2CCC[C@@H]12 45258868 ZZLZYIDDIKTHQM-KRWDZBQOSA-N 412.453 2.508 0 1 HFAF C[C@@H]1CCN(c2ncc3c(n2)CCCC3)CCN1C(=O)c1ccccc1-n1nccn1 49036445 FJESWXBARXLORJ-QGZVFWFLSA-N 417.517 2.677 0 1 HFAF Nc1ccc(C2=C[C@@H](c3ccc(Cl)cc3)N3N=C(S(N)(=O)=O)SC3=N2)cc1 72180793 LJUKVJJEWCRVFZ-HNNXBMFYSA-N 419.919 2.982 0 1 HFAF Cc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1NC(=O)C(C)(C)NC2=O 103298247 MMABIGHZSPZUJZ-UHFFFAOYSA-N 409.414 2.535 0 1 HFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1 148384572 NUHQMUHSNWIXEV-CMDGGOBGSA-N 406.407 2.765 0 1 HFAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4cccnc4c3)CC1)C2 167335595 PFJPKKVMIDZMIA-UHFFFAOYSA-N 403.486 2.973 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ncccc2C)C3)n1 226033927 OEMZNLAPEVKJII-SQNIBIBYSA-N 404.474 2.746 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3c(O)ncnc3[nH]1)C(=O)OC2 586916233 XCMRQFKLFNJCJD-WMZJFQQLSA-N 410.430 2.873 0 1 HFAF N=C(N)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 586943390 UMZOGMMVIUPQRU-UHFFFAOYSA-N 412.302 2.675 0 1 HFAF C[C@]12CC[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O 587561712 VDZSRWVWFGTLNC-VYAPRZSVSA-N 423.513 2.950 0 1 HFAF COc1ccc2[nH]nc(C(=O)NCC3CCN(CCc4ccc(O)cc4)CC3)c2c1 653768481 SOKOQHNUYVVYND-UHFFFAOYSA-N 408.502 2.962 0 1 HFAF Cn1cc(-c2ccc3nc(NC(=O)c4cnccn4)cn3n2)c(-c2ccc(F)cc2)n1 1772600653 PXJALBRYJBBIRE-UHFFFAOYSA-N 414.404 2.978 0 1 HFAF N=c1[nH]c(COc2cccc(OCC(=O)O)c2)c(-c2cccc(Cl)c2)c(=N)[nH]1 1857608365 COMLOBNSQWKWHJ-UHFFFAOYSA-N 400.822 2.665 0 1 HFAF COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CC=C[C@]([C@@H](C)OC(C)=O)(C1)[C@H]23 2356439261 KOBBJYSJVBQNKE-HVGYAFKKSA-N 424.497 2.771 0 1 HFAF CC(=O)c1c(O)c(C(C)C)cc2c(c1=O)[C@@]13CCCC(C)(C)[C@@H]1[C@@H](O)[C@H]2O[C@H]3O 2356452206 JBKKPDPDDVIENY-XANJAXJYSA-N 402.487 2.907 0 1 HFAF C[C@@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCN21 2356740534 PJDSVYAADDKKCK-GMAHTHKFSA-N 412.509 2.611 0 1 HFAF Cc1noc(C)c1COc1ccc(C(=O)N[C@H]2CN(CC3CC3)CCC[C@@H]2O)cc1 2356836018 KWEBBJYDJKLFNR-VXKWHMMOSA-N 413.518 2.836 0 1 HFAF c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)nc1 13794050 GYYNPWPYJUGVKD-SFHVURJKSA-N 401.518 2.798 0 1 HFAF O=C1NCCC[C@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 29129550 HAENBDUKPFQEAN-MRXNPFEDSA-N 422.890 2.538 0 1 HFAF CNCCC(=O)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1 40939061 YNSXZIIDDWEFDE-UHFFFAOYSA-N 408.483 2.975 0 1 HFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(cnn3C)n2)cc1 96283252 DFFHBQFOKXDZFK-INIZCTEOSA-N 409.494 2.787 0 1 HFAF COCCOc1nc([C@H]2CCCO2)c(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)s1 103246820 PHJJRKCFEZRGAM-NAPGAZSUSA-N 422.547 2.689 0 1 HFAF COCCN1CCN([C@@H](CN2CCC(N3CCCC3)CC2)c2ccccc2)CC1 116237891 JGUJEGZCDHNZFD-DEOSSOPVSA-N 400.611 2.552 0 1 HFAF O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ncn(-c2ccc(OC(F)F)cc2)n1 146994381 YTLSHIKEFXONGN-QGZVFWFLSA-N 415.400 2.782 0 1 HFAF CCc1nc2c(s1)CCN(C(=O)c1cc3ncc(Br)cn3n1)CC2 150279784 OEYKQCOFIDDHKA-UHFFFAOYSA-N 406.309 2.752 0 1 HFAF Cc1nnc2c(NC3CCN(C)CC3)cc(-c3cnn(C)c3Cc3ccccc3)nn12 213518407 CPFILTWERMLACW-UHFFFAOYSA-N 416.533 2.930 0 1 HFAF N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1 253698692 RIZTTWNWHUZNED-XEZPLFJOSA-N 415.481 2.854 0 1 HFAF CCCCNc1ncc(-c2ccc(CNCCO)cn2)c(N[C@H]2CC[C@H](O)CC2)n1 261143430 NLXWFBBYANWXPR-IYARVYRRSA-N 414.554 2.548 0 1 HFAF NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)ccc(Br)c3[nH]2)c1 586930018 LNCHZVNXVDSSKZ-UHFFFAOYSA-N 420.086 2.730 0 1 HFAF C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587169575 ZNNFZOJUORPOME-OAHLLOKOSA-N 412.465 2.592 0 1 HFAF N=c1[nH]cc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)nc-2[nH]1 587171446 OKARCUUOVSAMMS-UHFFFAOYSA-N 418.841 2.977 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1c2cnn1C 587760961 RKANZWDMYTYPCG-NIVTXAMTSA-N 421.270 2.518 0 1 HFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccccc2)n1 1857590699 YRDIBDAUNOEDFR-GOSISDBHSA-N 412.490 2.596 0 1 HFAF COCCOCCN1C(=O)Cc2cc(OC)ccc2[C@@H]1COc1ccc(OC)cc1 1911574946 PGDJRHNXIHJBCS-QFIPXVFZSA-N 415.486 2.872 0 1 HFAF NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccccc3)n2)cc1 1911581302 QYCQDQHPLJIDJD-UHFFFAOYSA-N 400.485 2.843 0 1 HFAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@@H]1C(=COC)C(=O)OC 2356452139 GOOQGTUGASFJCR-RASOFNIGSA-N 414.502 2.709 0 1 HFAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)CCCC(C)C)C=C(C(=O)O)C[C@H]1OC(C)=O 2356607660 ZAJWKUDYZYBDOY-LMMKCTJWSA-N 410.463 2.949 0 1 HFAF CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1cc(OC)c(OC)c(OC)c1)CN2 5856283 BWJOJAFDVLMQIH-UHFFFAOYSA-N 401.423 2.804 0 1 HFAF CCC(=O)N1c2ccc(S(=O)(=O)NCCCN3CCC(C)CC3)cc2C[C@@H]1C 6730295 JFOSIMVRCRWSQS-KRWDZBQOSA-N 407.580 2.775 0 1 HFAF CCN(CC)CCNC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1 8589048 WDJCXTQVMFHDTR-UHFFFAOYSA-N 417.513 2.769 0 1 HFAF CC(C)=CC(=O)Nc1nc2c([nH]1)[C@@H](C)c1[nH]/c(=N\C(=O)c3ccccc3)[nH]c1CC2 14887732 FGULWWOROLZDAM-CYBMUJFWSA-N 404.474 2.962 0 1 HFAF biogenic CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 29038606 FWLWAUDKOMJKDK-SYYKKAFVSA-N 415.541 2.872 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)C(C)C)CC1 40940553 NVQATIZPLAZQLS-UHFFFAOYSA-N 411.930 2.572 0 1 HFAF O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CCOc2cc(F)ccc21 49032836 AWYBUVIAIMRQPX-MRXNPFEDSA-N 402.389 2.970 0 1 HFAF CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(Cl)c1)CNCC3 68153173 UWYXNBGQBVMXCS-UHFFFAOYSA-N 408.936 2.892 0 1 HFAF CC(C)c1ccc(NC(=O)[C@H]2CCCNC2)c(N2CCN(c3cnccn3)CC2)c1 84633901 BRLMKVDKQUYUNN-IBGZPJMESA-N 408.550 2.865 0 1 HFAF COCC(=O)Nc1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 113063112 BKDSZEWNGUNWLC-ZDUSSCGKSA-N 423.878 2.742 0 1 HFAF CNC(=O)C1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1 140110213 IWSCDINGVOVBKG-UHFFFAOYSA-N 402.502 2.591 0 1 HFAF CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(S(C)(=O)=O)cc2)on1 140147121 NUCWCDKWSIHIRF-AWEZNQCLSA-N 405.476 2.510 0 1 HFAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cccc(F)c1 205989037 PZERAHOWFARGGG-HXUWFJFHSA-N 410.449 2.617 0 1 HFAF COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3cc(Cl)ccc3c2=O)cc1 473172871 ZPALAZACKISLES-UHFFFAOYSA-N 413.861 2.985 0 1 HFAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)c1 586930843 ZPXLPLPZTCZTCA-UHFFFAOYSA-N 409.187 2.987 0 1 HFAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccnc(N)c2[nH]1 586934479 ACUMYPZZPKKCOG-AWEZNQCLSA-N 405.549 2.930 0 1 HFAF COc1ccc(Cc2nc3cc(C)c(F)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957290 WXAPFEPLNODAPP-UHFFFAOYSA-N 419.478 2.631 0 1 HFAF COCCN1C(=O)CC[C@H](c2nc3c(O)ncnc3[nH]2)[C@H]1c1ccccc1Cl 587063656 YCBWFEGCNPGIFU-BLLLJJGKSA-N 401.854 2.806 0 1 HFAF CC(C)(C)OC(=O)N1C[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)C(F)(F)C1 587133186 ZQGXVSVWKUXQPF-SNVBAGLBSA-N 403.407 2.779 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1OCC(=O)NC[C@H]1CCCO1)O2 587387931 UWYHSXQUTUGQSR-VFNWGFHPSA-N 410.470 2.958 0 1 HFAF CC[C@]1(c2ccc(C)[n+]([O-])c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963144766 MHDMTCUTYWIUQN-QRWLVFNGSA-N 419.503 2.985 0 1 HFAF CC(C)(CO)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@@H]2CCC=C2Cl)c1O 1772647416 HVSOSXOAICNELS-LLVKDONJSA-N 423.318 2.997 0 1 HFAF C[C@@H]1CCCC=CC=C[C@H](O)C[C@@H](O)[C@H](O)C=CC=C[C@@H](O)CC=CC=CC(=O)O1 1857770894 NRAXHZVAYZPXKQ-BMXMUORJSA-N 418.530 2.663 0 1 HFAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)[C@@H](C(C)=O)CC(=O)[C@]32O)C1 2356686491 HXPSOKKZZYEHHD-ULCXOSTKSA-N 402.487 2.559 0 1 HFAF CC1=CC2=NC(=O)C[C@@](C)(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccccc3)N2C=C1 4968426 RVKYYTVKLWJPOD-DEOSSOPVSA-N 422.529 2.793 0 3 HFAF COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)CCc2cnn(C)c2)no1 11775174 UCFLTIFRYFQWPV-UHFFFAOYSA-N 404.854 2.964 0 3 HFAF O=C(Nc1ccc2c(c1)OCO2)C1=COC2=NC(=O)N(Cc3ccccc3)CCN12 205235254 KNHYJSGLTQCBIE-UHFFFAOYSA-N 406.398 2.519 0 3 HFAF CN1C(=O)N[C@@H](c2cccc(O)c2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 4035151 KLAHXTAKGDOFHY-XEZPLFJOSA-N 400.378 2.900 0 1 HFAF Cc1cc(S(=O)(=O)Nc2nc(N)nc3nc4ccccc4n23)c(S)cc1Cl 5836195 PAVXKKGBFDTMOF-UHFFFAOYSA-N 420.907 2.911 0 1 HFAF CCO[C@H](Cc1ccc(OCCN2C(=O)COc3ccsc32)c(C)c1)C(=O)O 12358235 RQUZJDXXDFZVKJ-QGZVFWFLSA-N 405.472 2.893 0 1 HFAF O=C(NCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)Nc1ccc(F)cc1 27315347 BKKPVWVYBNTNNL-INIZCTEOSA-N 403.435 2.920 0 1 HFAF O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21 64526898 QKQGOJLWKYGOGZ-UHFFFAOYSA-N 407.514 2.846 0 1 HFAF O=C(Nc1cccc(S(=O)(=O)N2CCSCC2)c1)c1cc2cccnc2[nH]1 66076166 IUZGDFZMMUOAQJ-UHFFFAOYSA-N 402.501 2.553 0 1 HFAF COc1cc2cc([C@H]3SC(NC(C)=O)=NN3C(C)=O)c(Cl)nc2cc1OC 98083029 ORHPDNZCCDWMAW-MRXNPFEDSA-N 408.867 2.906 0 1 HFAF COc1cc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c(F)cn1 149405663 QBICDTPYZIJHTB-JOCHJYFZSA-N 411.433 2.768 0 1 HFAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)NCc4cccs4)cc23)c1 204665074 FCXXPMCZELBWRA-UHFFFAOYSA-N 412.496 2.869 0 1 HFAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2c(Cl)c[nH]c12 205940953 NIOXPQFKHIQUEH-NWDGAFQWSA-N 400.874 2.531 0 1 HFAF CCOC(=O)Cc1ccc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2c1 586926311 NPZQXNPQAGPOAO-UHFFFAOYSA-N 414.483 2.888 0 1 HFAF CN(Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3)S(=O)(=O)c1ccc(Cl)cc1 586928763 JXXOKDZICUKNKJ-UHFFFAOYSA-N 404.879 2.922 0 1 HFAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(N)=O 587576530 HEWGSGFVJCTWPF-REWPJTCUSA-N 421.405 2.968 0 1 HFAF N=C1N[C@](c2cc[n+]([O-])cc2)(c2cccc(-c3cncn3O)c2)c2cccc(F)c21 1772578535 WKOVHMMLYRIXLP-JOCHJYFZSA-N 401.401 2.780 0 1 HFAF O=C1C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(C(=O)O)cc3)c2N1 1911585952 DOHBUQHEVWYOKI-OAQYLSRUSA-N 422.828 2.863 0 1 HFAF Cn1cc(CN[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@H]2O)c2ccccc21 2356756764 JTPYGZDVXQLFBY-JQERWDHBSA-N 405.420 2.960 0 1 HFAF O=C(NCc1cccnc1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1 2356823641 GNBAKWASWREXJD-CEWLAPEOSA-N 420.492 2.506 0 1 HFAF O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCOCC1 6344667 NEDSIIOTKMFFNT-GGAORHGYSA-N 409.482 2.968 0 3 HFAF CCNC(=O)c1cc([C@@H](O)CN[C@@H](C)CCc2ccc3c(c2)OCO3)ccc1O 27075712 YACSDLMXVJCBGL-LIRRHRJNSA-N 400.475 2.515 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(C(=O)Nc2ccccc2F)C1 95796463 GQZCUBFEWXUTQS-SFHVURJKSA-N 424.476 2.748 0 1 HFAF COc1ccc(/C=N/NC(=O)[C@H](C)S(=O)(=O)c2cccc(Cl)c2)cc1OC 115595760 FCJOBNAZSQMESI-DQAKUKQTSA-N 410.879 2.670 0 1 HFAF Cc1cc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)ccn1 142951476 BCFJWOVDPHJBTF-LJQANCHMSA-N 405.454 2.631 0 1 HFAF CC(C)(C)c1ccc(CCS(=O)(=O)Nc2cc(F)ccc2S(N)(=O)=O)cc1 143524449 YFWHPOMMWDMSFG-UHFFFAOYSA-N 414.524 2.755 0 1 HFAF CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(C)c4)CC3)ccc21 166859200 XTFFEPBZKAWRGW-UHFFFAOYSA-N 413.543 2.805 0 1 HFAF C[C@@]1(CSC2=NCCS2)S[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccccc1 473145000 GIUHYPOSMWGOIA-VKJFTORMSA-N 408.570 2.998 0 1 HFAF O=S(=O)(NCCc1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc(Cl)nc1 586942487 MOZSCEXGMBXDEX-UHFFFAOYSA-N 405.789 2.546 0 1 HFAF CC(C)(C)c1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2n1 587181706 ABDNURQBXCDFQY-UHFFFAOYSA-N 411.203 2.728 0 1 HFAF CCCn1cnc2c1c(=O)n(CCCc1c(C)nc3cccc4c3c1CC4)c(=O)n2C 587211761 VVLGMUOBAXZTLA-UHFFFAOYSA-N 417.513 2.895 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNC[C@@H]4C)cc3)sc2n1 1857612026 SYJLIZZRDOCPTF-HNNXBMFYSA-N 409.559 2.958 0 1 HFAF COc1ccc([C@H]2O[C@@H](O)[C@@H]3[C@@H](c4ccc(OC)c(OC)c4)OC(=O)[C@H]23)cc1OC 1911571905 GFMAMPUENGTAFA-WRTQPQOASA-N 416.426 2.641 0 1 HFAF CC1=C[C@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356467316 LWRQCGDPTNSDCL-HBMCJLEFSA-N 412.578 2.830 0 1 HFAF COc1cc2c(cc1OC)[C@H](NC(=O)CCCC[C@@H]1SC[C@H]3NC(=O)N[C@@H]31)CC2 2356551358 BHVCPZVCYWBAQO-OHRYMORCSA-N 419.547 2.533 0 1 HFAF COCCCC[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356726285 JUBNREDNCJVLEE-NGMDEJJZSA-N 417.502 2.716 0 1 HFAF COc1c(OC)c([S@@](C)=S)c2c(c1N(C)C)CCS[C@@]2(OC)C(C)=O 2356791294 INKHOLVHNFIWGJ-SSOJOUAXSA-N 403.591 2.516 0 1 HFAF CC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](C[C@@H](O)[C@@H]3O)[C@H]12 254096505 UOLLWPKEKVQFPK-HZORVCIFSA-N 408.535 2.834 0 3 HFAF CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N[C@H]1CCCC[C@@H]1C 5067990 MYWXEAVGQMULNC-HEHGZKQESA-N 410.565 2.689 0 1 HFAF N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)C1 27556633 XWBPBLQMORFHBV-LLVKDONJSA-N 403.360 2.644 0 1 HFAF CC[C@]1(O)c2cc3n(c(=O)c2CO[C@H]1O[C@H](C)COC)Cc1cc2ccccc2nc1-3 84687980 SRCZBHJLMOQBND-HMCSHOMXSA-N 422.481 2.931 0 1 HFAF CC(=O)Oc1ccc(/C=C/S(=O)(=O)NCc2ccc(F)cc2)cc1OC(C)=O 96917408 OVDJTOIUQDSWCZ-MDZDMXLPSA-N 407.419 2.767 0 1 HFAF OCCOCN1CNc2c1nc1nc(-c3ccc(-c4ccccc4)cc3)cn1c2O 101473117 BIFUURWCQAMFBH-UHFFFAOYSA-N 403.442 2.925 0 1 HFAF COc1cc([C@H]2[C@@H](C(C)=O)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 110650272 RKRNGPWPXQMAQD-RTWAWAEBSA-N 406.438 2.782 0 1 HFAF CNc1nc(Nc2cc(OC)c(C(=O)N3CC[C@H](O)C3)cc2Cl)ncc1Cl 169705095 ZVVOOQDQQIQEIR-VIFPVBQESA-N 412.277 2.784 0 1 HFAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2C[C@H]3C[C@@H]3C2)cc1F 216261258 ZZNMGCWAHOLZDT-GJZGRUSLSA-N 408.495 2.808 0 1 HFAF CO[C@H]1O[C@@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]31C[C@H]2O 255246968 NMGALPFPYHFHIG-LIUIPLQQSA-N 418.530 2.566 0 1 HFAF O=C(O)[C@H]1C(c2nc3c(Br)ccc(Br)c3[nH]2)[C@@H]1C(=O)O 587970597 LCAFFVWFZCXRKD-BQBZGAKWSA-N 404.014 2.587 0 1 HFAF O=C(NCc1ccco1)Nc1cccc2nn3c(C4CCNCC4)cc(O)nc3c12 1857620414 SKJLQKNJWSODRC-UHFFFAOYSA-N 406.446 2.970 0 1 HFAF CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(CO)nc5)cc4c32)C1 1857749847 PDLOYXRSVYYOBX-GASCZTMLSA-N 408.433 2.932 0 1 HFAF CC1=C[C@H](CNC(=O)Cn2cnnn2)[C@@H](C(C)C)C[C@H]1Cc1nc2ccccc2[nH]1 2356300149 AMJQTYPIKXMXOV-RCCFBDPRSA-N 407.522 2.763 0 1 HFAF COC(=O)[C@@H]1CC[C@H]2[C@@]3([C@@H](O)OC(=O)[C@@H]13)[C@@H](OC(C)=O)C[C@H]1C(C)(C)CCC[C@]12C 2356793285 HDLVMDBVLCRDRE-ATCZMFPNSA-N 422.518 2.831 0 1 HFAF C[C@@]12C(=O)N(CCO)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 2136224 RHVHAUYZNWRNLI-GAJHUEQPSA-N 423.900 2.845 0 1 HFAF biogenic N[C@@H](CC(=O)N1CCn2nc(-c3ccccc3)nc2C1)Cc1cc(F)c(F)cc1F 28958850 VCTJXCYUKWWVIH-OAHLLOKOSA-N 415.419 2.665 0 1 HFAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccnc1 36088288 PNEOQFYBCKZRBL-UHFFFAOYSA-N 402.393 2.700 0 1 HFAF CSCCc1nc2nc(N3CCC(O)(Cc4ccccc4)CC3)ccc2[nH]c1=O 37492502 CWCSSPSEWDEODO-UHFFFAOYSA-N 410.543 2.798 0 1 HFAF COc1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccco2)cc1 56054388 OQDFNXCPRALGAS-ZENOOKHLSA-N 400.378 2.557 0 1 HFAF COc1ccc2c(c1)c(CC(=O)NS(C)(=O)=O)cn2C(=O)c1ccc(Cl)cc1 95585057 TZPGWJUMNMQCEH-UHFFFAOYSA-N 420.874 2.610 0 1 HFAF COCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl 95894414 AEEJMBHHJKRYCZ-GGPKGHCWSA-N 415.877 2.694 0 1 HFAF COc1ccc([C@@H]2[C@H](C(=O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1 110685111 YNTFAISGINVKIV-RTBURBONSA-N 423.494 2.995 0 1 HFAF CN1CCN(CCC(=O)Nc2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 166854220 DHTVRHWDRCZRBG-UHFFFAOYSA-N 407.518 2.810 0 1 HFAF O=C(COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 169296356 WLSHBMZDASMLPX-FCEWJHQRSA-N 418.515 2.555 0 1 HFAF NC(=O)c1cc2c(nc1O)CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579481 NXBCPECTOSEAOA-JPYJTQIMSA-N 418.405 2.785 0 1 HFAF COc1ccc(-c2nc(NC(=O)[C@@H]3NNC(=O)[C@H]4CCCC[C@H]43)sc2C)cc1 618012546 PHSHPBYHYFQVHC-HLLBOEOZSA-N 400.504 2.875 0 1 HFAF COC(=O)C[C@@]1(c2ccc(OC)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963228485 SCLOUHFFIKGCNC-OFNKIYASSA-N 406.438 2.649 0 1 HFAF Cc1c(C(=O)N2CC[C@H]2c2ccc(Cl)cc2)cnn1-c1nc(=O)c2cccn2[nH]1 1857579568 PCSMKPBEPVODOX-INIZCTEOSA-N 408.849 2.757 0 1 HFAF CC=C1CN2CC[C@]34c5ccc(OC)cc5N(C(C)=O)[C@@H]3[C@H](COC(C)=O)[C@H]1C[C@@H]24 2356768436 NZEPPVOKCINCGE-LWONMZQZSA-N 410.514 2.902 0 1 HFAF CO[C@@H]1C=C(C)[C@@H]2[C@H]3C[C@](C)(O)[C@H](O)CC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@H]1C(C)C 2356802466 SGXBBYCVKOHAAU-PKMQVUISSA-N 410.551 2.851 0 1 HFAF Cc1nn(C)cc1CNC(=O)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12709435 XONFGNRMKSJSSO-OAHLLOKOSA-N 408.424 2.802 0 3 HFAF Cc1ccc([C@H]2N[C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 61921236 CGFANJNPTMMVRV-QTDDQOEGSA-N 423.557 2.812 0 3 HFAF Cc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NC[C@@H]4CCCO4)=CC3=N2)cc1 104010477 PFGVHWMDPDJUOX-YQQAZPJKSA-N 408.424 2.769 0 3 HFAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2OCC(=O)N1CC(F)(F)F 199206553 JILXFNKAJKFFHH-SFHVURJKSA-N 422.359 2.921 0 3 HFAF CC1CCN(Cc2nnnn2CCCC(=O)N2CCCC[C@H]2c2ccccn2)CC1 12302782 LVGXJLOYVMPZPX-FQEVSTJZSA-N 411.554 2.834 0 1 HFAF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCO)c2)C1=O 35269353 CFBIDEYPDUUIGT-XGLIRFAXSA-N 401.413 2.924 0 1 HFAF O=C(NCCc1ccccc1F)c1ccc(N2CCN(c3ccncc3)CC2)cn1 45322654 DCONOFFCBJDOJX-UHFFFAOYSA-N 405.477 2.915 0 1 HFAF COCc1nnc(N2CC[C@@H](Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1 45348219 PEQYLPNRGBWXGI-QGZVFWFLSA-N 413.453 2.923 0 1 HFAF COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1 66156765 KJJSJXRRMHWDBJ-UHFFFAOYSA-N 424.480 2.680 0 1 HFAF C[C@@H](O)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168772 VXXQDDCUNPNSAM-MRXNPFEDSA-N 405.502 2.890 0 1 HFAF COCCOc1nc([C@H]2CCCO2)c(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)s1 103246823 PHJJRKCFEZRGAM-XHWSBTFWSA-N 422.547 2.689 0 1 HFAF CCCCNC(=O)C(=O)NCCCCCOc1cccc2sc(NC(C)=O)nc12 203760258 JAQRNBAAWKQELP-UHFFFAOYSA-N 420.535 2.836 0 1 HFAF Cc1cnc(Cl)nc1N1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)CC1 473112594 FNJOJWBDLXPSGO-OAHLLOKOSA-N 411.897 2.760 0 1 HFAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2OC)CC(=O)c2cc(C)cc(N)c2O1 587401068 VEIFMFRZTQHWND-QFIPXVFZSA-N 413.426 2.587 0 1 HFAF NC(=O)c1cc2c(nc1O)CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579483 NXBCPECTOSEAOA-WZONZLPQSA-N 418.405 2.785 0 1 HFAF COc1ccc2c(c1OC)[C@@](C)(c1nccn1C)N(C(=O)c1ccccc1N)CC2 963141125 JRRBFYUCJTUVMB-QHCPKHFHSA-N 406.486 2.982 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(OC)c2c([C@H](C)O)n1)c1ccc(F)cc1 1772574713 OEMHJORNDNQCGQ-IINYFYTJSA-N 403.414 2.668 0 1 HFAF CC(=O)Oc1ccc(C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O 1857632521 AQGPWOCWGGRBDC-UHFFFAOYSA-N 414.366 2.619 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@@H]4c5cc(OC)c(OC)cc5N[C@@H]4[C@H]3C[C@H]12 2356461096 VQMBBGRNTJZIFV-MAAFMTHHSA-N 414.502 2.768 0 1 HFAF Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)NCCC4=CCCCC4)C3)sc2n1 4100602 QKWAOMKPHMNYNC-INIZCTEOSA-N 401.536 2.683 0 3 HFAF COc1cccc(OCc2cc(C(=O)N3CCN(C4CCCCC4)C(=O)C3)no2)c1 12000973 ZYXWQLPVSHQYRX-UHFFFAOYSA-N 413.474 2.879 0 3 HFAF C[C@]1(C(=O)NCCc2ccccc2)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1 61908794 IOXIGEXSZZKMRB-XMMPIXPASA-N 401.466 2.900 0 3 HFAF CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(F)c4)c(N)n3)cc2)CC1 3963097 OMWMSGVGDWMHKW-UHFFFAOYSA-N 406.465 2.924 0 1 HFAF CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(C)c3C2=O)ccc1OC 40402661 VPAAJUYHFYEOJO-INIZCTEOSA-N 417.483 2.784 0 1 HFAF CO[C@@H]1CC[C@]2(C)OC[C@H](C)[C@@H]3C[C@@H](C)[C@@H](OC(C)=O)[C@H]4[C@H](C[C@@]1(C)O)O[C@H]2[C@@H]34 42889603 SHHCCZSDXWGINH-VPDVHZRNSA-N 410.551 2.949 0 1 HFAF COc1cc([C@@H](CN2CCC2)Nc2nnnc3c(C(N)=O)cccc23)ccc1Cl 143384479 WSHQSNODWQYJOP-MRXNPFEDSA-N 412.881 2.645 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(C)nccc3[nH]2)C(C)C)cc1 586937218 LCALORWTJSXOCT-GOSISDBHSA-N 415.519 2.578 0 1 HFAF CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)CC(=O)c2cc(C)cc(N)c2O1 587408754 IMMLNNYXAJZKMM-HXUWFJFHSA-N 405.520 2.706 0 1 HFAF CCOC(=O)C[C@@]1(c2cnn(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583005 SSCNEKVWUJIDPC-KNQAVFIVSA-N 408.410 2.936 0 1 HFAF C[C@@]1(c2ccc(O)c(CCO)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962630426 FBLKHYHIKCATJS-RPWUZVMVSA-N 406.482 2.837 0 1 HFAF COC(=O)C[C@]1(c2ccc(C(=O)OC)cc2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963631276 CQQVAMSAEZAFSE-LFVRLGFBSA-N 413.470 2.831 0 1 HFAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)Cc3ncccn3)c2)CC1 1772578348 ZQHXXGCTAUOIAZ-UHFFFAOYSA-N 409.534 2.785 0 1 HFAF N=c1nc(N2CCC(N(CCc3ccc(Cl)cc3)C[C@H]3CCCO3)CC2)[nH][nH]1 1857593838 YWLYLZBGUFBPHR-GOSISDBHSA-N 404.946 2.563 0 1 HFAF CC(C=CC(=O)N[C@H](CCC(=O)O)C(=O)O)=C[C@@H](C)C(=O)c1ccc(N(C)C)cc1 2356716441 MROXIWXRMZGHLJ-CRAIPNDOSA-N 416.474 2.508 0 1 HFAF COc1ccc(C(=O)[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC 14435826 PYUASVNLYYZKLA-PONJGIIJSA-N 402.443 2.900 0 1 HFAF CC(C)NC(=O)N[C@H]1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2C1 25189054 GSTOVJZDKDNOFY-SMDDNHRTSA-N 414.384 2.592 0 1 HFAF biogenic CSc1cccc(NS(=O)(=O)NS(=O)(=O)Nc2cccc(SC)c2)c1 28089506 ZJDSBQIIXDYLAM-UHFFFAOYSA-N 419.575 2.734 0 1 HFAF COc1cc2nc(N3CCC(C(=O)N4CCCC[C@H]4C)CC3)nc(N)c2cc1OC 29222535 DFZTUQZLFXXQCC-CQSZACIVSA-N 413.522 2.847 0 1 HFAF Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCCCCN)cc1 40973642 JWUSGOVIHBEAEK-OAQYLSRUSA-N 415.559 2.528 0 1 HFAF COc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71297092 OEFVEGDPRVNFMP-VHSXEESVSA-N 418.494 2.973 0 1 HFAF CCNc1nnc(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)s1 84596849 GDHMGLCXYGJRSD-UHFFFAOYSA-N 412.475 2.624 0 1 HFAF Cc1cccc(N2CCN(CCC(=O)N3c4ccccc4C[C@H]3C(=O)N(C)C)CC2)c1 84724662 TZDFFONSGFEBSP-QHCPKHFHSA-N 420.557 2.553 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95795454 SWSDLRUKDZMMNR-JAXLGGSGSA-N 411.477 2.583 0 1 HFAF C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(=O)N4CCSC4)cc3)c3c(N)nccn32)C1 100619169 SINYINDUYOFUGD-GGYDESQDSA-N 409.515 2.753 0 1 HFAF O=C(Nc1ccc(C(=O)N2CC[C@]3(CCCNC3)C2)cc1)N1Cc2ccncc2C1 166389090 ULPFXWRYGWUCFU-QHCPKHFHSA-N 405.502 2.845 0 1 HFAF CC(C)S(=O)(=O)N1CCC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1 168980307 HHXSVVCZOVUGCW-CQSZACIVSA-N 400.508 2.634 0 1 HFAF CCCCCNC(=O)CC(=O)NC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169326020 KYNYWAMBMSGLAA-AWOIQTLVSA-N 408.539 2.794 0 1 HFAF CN(C)CCNC(=O)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 169343344 JPBNUWNZRIJMDM-UHFFFAOYSA-N 408.893 2.563 0 1 HFAF C[C@]1(c2cc(NC(=O)c3cnc(OCC4CC4)cn3)ccc2F)N=C(N)OC[C@@H]1F 169702952 PSZVESJICQKTRE-OXJNMPFZSA-N 417.416 2.555 0 1 HFAF CCCCOc1ccccc1N1CCN(CCCn2c(O)c3n(c2=O)CCC3)CC1 169716662 GRVCDCWEQGFGJT-UHFFFAOYSA-N 414.550 2.693 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccc(Cl)cc4)nc23)N1 205032441 AUHBJUZOEOGVGH-AUWJEWJLSA-N 409.837 2.881 0 1 HFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(c5cnccn5)CC4)nc3n2)C1)N1CCCC1 221411081 WPOSPNNSQWMCQH-MRXNPFEDSA-N 417.517 2.667 0 1 HFAF CCN(CC)C(=O)CN1C(=O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21 587398003 DHBQCFURPHWYCL-HSZRJFAPSA-N 407.470 2.653 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(O)c(C(N)=O)cc32)N1 587751879 ZMLJNNOWKPTWFO-ZRNGKTOUSA-N 420.282 2.902 0 1 HFAF C[C@@H]1CN(c2nnc(Cc3ccccc3)s2)CCN1c1cnc(C(C)(C)O)cn1 1857557166 MXNYJDXTIARRPY-OAHLLOKOSA-N 410.547 2.861 0 1 HFAF CNCCNC(=O)c1c[nH]ccc1=Nc1cc(-c2ccc(F)cc2F)[nH]c2nccc1-2 1857570028 LPXHUBCCXYXQKU-UHFFFAOYSA-N 422.439 2.969 0 1 HFAF COC(=O)c1cn(C[C@H](C)n2c(=O)c3ccccc3n2Cc2cc(C(C)C)no2)nn1 95568668 SKJUWSQHDHTVTF-AWEZNQCLSA-N 424.461 2.602 0 3 HFAF COc1cc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(N)=O)c3N2)cc(OC)c1OC 866735 JCEIILYDGXUEKT-ZWNOBZJWSA-N 400.357 2.668 0 1 HFAF Nc1cccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)Nc3cccc(O)c3)nn2)c1 8254375 UYJSOPVUBJCYIH-VMRPVKRXSA-N 418.501 2.582 0 1 HFAF biogenic CCC(=O)N1c2c(ccc(OC)c2O)[C@]23CCN4CCC[C@]5(CC[C@H]12)CC(=O)O[C@]453 13434173 HVTPIQKJZSQSLM-SVCSISOJSA-N 412.486 2.687 0 1 HFAF biogenic NS(=O)(=O)c1cc2cnn(-c3ccc(C(F)(F)F)cc3)c(=O)c2cc1Cl 28018603 UGMURUBKGLTQGO-UHFFFAOYSA-N 403.769 2.705 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](OC=O)C[C@@]12O 58592768 WPPUBSWJDJKYDK-IMTNHOOBSA-N 418.530 2.756 0 1 HFAF biogenic CC(C)S(=O)(=O)N[C@@H]1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21 66258698 SIOUGTHDMKIULS-MRXNPFEDSA-N 417.453 2.758 0 1 HFAF Cn1cnc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 100106719 JUTKKAVSWUMLJD-TXJFGPHZSA-N 420.538 2.719 0 1 HFAF CC1=C[C@@H]2[C@@H]([C@H]3[C@@H]4[C@H]5C(=O)O[C@@H]6CC[C@@](C)(O[C@@H]5[C@@H]6C)[C@@H]4C[C@@H]13)[C@H](O)[C@@H](C)[C@@H]2O 101653095 ABHXDOVMRGJWAK-YTFCVDIWSA-N 402.531 2.548 0 1 HFAF COc1ccc2c(c1)C=C([N+](=O)[O-])[C@H]([C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)O2 105472138 XCSPWLQVNNIZQE-TVFCKZIOSA-N 407.419 2.745 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@H]3C2)n1 116828069 FPWNRYVTJLOJGZ-CALCHBBNSA-N 418.476 2.898 0 1 HFAF Cc1nc2cccnc2n2c(-c3cc(O[C@@H]4COCC[C@H]4O)ccc3Cl)nnc12 145737501 BAZNAGLQESOABE-IAGOWNOFSA-N 411.849 2.830 0 1 HFAF Cn1c(NC(=O)c2ccc3cc4n(c3n2)CC(C)(C)CNC4=O)nc2ccccc21 147166260 RPBYOOGHPJSODY-UHFFFAOYSA-N 402.458 2.945 0 1 HFAF O[C@@H]1CS[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H]1O 202795695 XUIYCLQDMOOVSQ-IFUGULHKSA-N 412.302 2.712 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c(c(C(=O)O)nn3C)C2)N1 587766837 XHESRHKRKYBTKN-YYSFKGJASA-N 408.271 2.938 0 1 HFAF COCCOc1ccccc1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C 653833441 RVOYTCURGRDECO-UHFFFAOYSA-N 413.474 2.942 0 1 HFAF O=C(O)CN1C=C[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2cccc(Cl)c21 962924501 SMYRMMSEHCHKOP-OXJNMPFZSA-N 402.809 2.740 0 1 HFAF CCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1 102432033 APMBFBOWUXCVMA-IDVKNYFZSA-N 416.543 2.872 0 3 HFAF OC[C@H](O)[C@H](O)c1nn(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3nc12 1622949 JKZVIHCLEIAROD-YOEHRIQHSA-N 405.241 2.662 0 1 HFAF Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)N3CCOCC3)CC2)c(C)c1 2938292 ONKBGBNXZKWPQW-UHFFFAOYSA-N 408.564 2.555 0 1 HFAF O=C(c1nnc(Cc2ccc(F)cc2Cl)o1)N1CCN(c2ccccn2)CC1 6822974 CAGFDFDDYFHSJH-UHFFFAOYSA-N 401.829 2.810 0 1 HFAF c1ccc(CCCOc2ccc(-c3nnn(CCCCc4nnn[nH]4)n3)cc2)cc1 13452647 FIRKRHBLAAHAHL-UHFFFAOYSA-N 404.478 2.888 0 1 HFAF Cc1cc(C)c2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 13561150 JYKKHTPNZTYTKR-PWEULYCESA-N 420.358 2.649 0 1 HFAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4cc(OC)c5c(c4)OCO5)OC[C@H]23)cc(O)c1O 14435419 VVGTYCADBJEFMD-USEHDAJUSA-N 402.399 2.919 0 1 HFAF biogenic COc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14437799 SPICWNPCROOQRU-CABCVRRESA-N 414.410 2.736 0 1 HFAF biogenic,in-vitro COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)c(O)c1 15271558 WRZAICQCSKNNDE-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)O)[C@@H](CC(C)C)C(=O)N1 26185433 RTSLKKUJJKXEJT-ZCNNSNEGSA-N 418.534 2.776 0 1 HFAF O=C1N[C@@H](Cc2ccccc2)COCc2cnnn2CC[C@@H]1Cc1cccc(F)c1 95663491 QTXXKURAEDZEAL-CTNGQTDRSA-N 408.477 2.924 0 1 HFAF CCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3ccccc3OC)cc1)[C@@H](CO)N2C(C)=O 95796611 KZRZKNFRJHUJFY-OFNKIYASSA-N 408.498 2.660 0 1 HFAF O=C(O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1 95900884 BVUMLAQBIXIYMI-IHMNZUQTSA-N 404.463 2.610 0 1 HFAF CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5OC(C)=O)N3[C@@H]1OC(C)=O 100068213 GSRQQKLTXCUIFV-PSPVNPCGSA-N 410.514 2.696 0 1 HFAF in-vitro NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3cn[nH]c3n2)cc1 138620441 MWINFFOPTSOXJI-UHFFFAOYSA-N 402.480 2.703 0 1 HFAF Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)CN(C(=O)c1ccc2c(c1)OCO2)C(C)C 139536111 QUVJIVHEIYZMJX-UHFFFAOYSA-N 421.453 2.936 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(C(C)C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962641763 OTSKBENBSRDFPH-PKTZIBPZSA-N 412.486 2.707 0 1 HFAF CCOC(=O)N1CCN(C(=O)c2ccc(C[S@](=O)c3cccc(C)c3)o2)CC1 6895177 DHPVKUQROCOMEN-MUUNZHRXSA-N 404.488 2.810 0 3 HFAF COCCNC(=O)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccnc2)=NO1 12476828 NEXWIMCGOJVVCA-GOSISDBHSA-N 405.458 2.515 0 3 HFAF O=C(c1ccco1)N1CCN([C@H](c2cccs2)c2nnnn2C2CCCC2)CC1 19342111 VMLHUWUXOCHJEW-GOSISDBHSA-N 412.519 2.990 0 3 HFAF O=S1(=O)C[C@H](N2CCC(Cc3ccccc3)CC2)[C@@H](COCc2ccccc2)N1 72104309 VNFZJJPHPKFXEE-PKTZIBPZSA-N 414.571 2.828 0 3 HFAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153980 YKWCPCFHHDCLNI-LRQRDZAKSA-N 411.458 2.507 0 1 HFAF CN(c1ccc(F)cc1)S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccccc2)C1 8588954 MVFUMVWIWRHVEA-SFHVURJKSA-N 419.522 2.578 0 1 HFAF CC(=O)N[C@@H](Cc1ccc([C@@H]2CC(O)=NS2(=O)=O)cc1)c1nc2ccccc2[nH]1 14952867 UCNFILSNSWDDGE-ROUUACIJSA-N 412.471 2.714 0 1 HFAF Cn1cccc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2C1 25184893 VFBVZOXEAVHPTK-MEDUHNTESA-N 404.829 2.547 0 1 HFAF biogenic NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1 29043180 TZHCXOMEOHEZDX-UHFFFAOYSA-N 419.850 2.993 0 1 HFAF in-vivo CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCO)cn1 38253737 FNNINZNYEROZDW-KRWDZBQOSA-N 422.476 2.745 0 1 HFAF COc1cc(-c2nc(-c3ccnc(N4CCOCC4)n3)cs2)cc(OC)c1O 45318673 HACJQYMPFROOOI-UHFFFAOYSA-N 400.460 2.827 0 1 HFAF COc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1F 66105175 FDMQFIKFOAIFDJ-UMSONDCASA-N 421.852 2.645 0 1 HFAF CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-n2cc(CO)c(C(F)(F)F)n2)cc1 66258675 JXMBLTBPIRRCAZ-LBPRGKRZSA-N 405.442 2.815 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N3CCC(C)CC3)c(-c3ccccc3)n2)CC1 82133339 RWDRERGGPVKVQC-UHFFFAOYSA-N 407.518 2.684 0 1 HFAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95889114 DMNSWAHRYSFPCK-ILZDJORESA-N 424.453 2.794 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCCCC3)N(CCC)[C@@H]21 100141686 ONWVWZPAJNDQEU-OQCOYQAVSA-N 413.562 2.704 0 1 HFAF Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccnnc5)[nH]c4C)ccc3[nH]2)n1 115832004 QMLBTVKIOUTLNL-UHFFFAOYSA-N 414.429 2.945 0 1 HFAF C/C(=C\c1ccc(Cl)cc1)S(=O)(=O)Nc1c(F)cccc1S(N)(=O)=O 143877107 SWPNMXLELMPZFB-MDZDMXLPSA-N 404.872 2.929 0 1 HFAF N[C@H]1CCCC[C@H]1Nc1cc2cn[nH]c(=O)c2c(Nc2ccc3nccnc3c2)n1 147031350 XFLVGPZBQGLNKL-LSDHHAIUSA-N 402.462 2.687 0 1 HFAF COCCc1ccc(-c2c(C(F)(F)F)nc3c(N4CCOCC4)nccn23)cn1 147632899 VRNZUMSEKUGLPU-UHFFFAOYSA-N 407.396 2.836 0 1 HFAF CCOc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 169711776 RKYVEUABIGAFGD-OAHLLOKOSA-N 421.505 2.565 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299876613 FZAHLVITMSXPCN-MNXPMKDZSA-N 400.519 2.559 0 1 HFAF COc1ccc(S(=O)(=O)Cc2nc3c(F)cnc(Br)c3[nH]2)cc1 586920021 DDXBDBKARBHPFQ-UHFFFAOYSA-N 400.229 2.842 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N(C)CC(=O)O)nc2)N1 587738667 BYUBQNPKMWUIKB-FVMDXXJSSA-N 409.259 2.523 0 1 HFAF Cc1cncc([C@H]2CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)n1 618017070 ZISPJNOGLVPWDV-IBGZPJMESA-N 410.518 2.516 0 1 HFAF c1ccc2c(c1)ncn2-c1cc(Nc2ccc(OCCN3CCOCC3)cn2)ncn1 1772623019 REJHOMMDDHCCJU-UHFFFAOYSA-N 417.473 2.665 0 1 HFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1cc(C)no1 1857533657 KRBKMLOKNZKTBG-UHFFFAOYSA-N 418.457 2.808 0 1 HFAF Cc1cnc(Nc2cccc(N3CCN(C)CC3)c2)[nH]c1=Nc1cccc(CO)c1 1857747862 GNERVAJCTQXBQE-UHFFFAOYSA-N 404.518 2.938 0 1 HFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC(C)(C)C)[C@H](O)[C@@H]2[C@H]1C 2356442167 QRFYOGPESLTHTF-WRUSVHEDSA-N 410.599 2.882 0 1 HFAF CCCOc1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1 13138577 DDGJTKYWFCYWPO-KMOPNRPKSA-N 407.463 2.810 0 1 HFAF CCCOC(=O)CCN1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1 13822777 IYBHOCKSFCGLRY-UHFFFAOYSA-N 404.507 2.781 0 1 HFAF CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(OC)cc2)n(CC)c1=O 13860292 ZVALTCNELQTAHR-UHFFFAOYSA-N 411.506 2.811 0 1 HFAF C[C@@H](C(=O)NCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824910 QFXOFAZGWOMTPP-SJCJKPOMSA-N 419.403 2.802 0 1 HFAF CC(C)c1ccccc1OC[C@@H](O)CN1CCC(CN2C(=O)CCCC2=O)CC1 49035358 GTKJMMNKVVZZMQ-IBGZPJMESA-N 402.535 2.801 0 1 HFAF Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(OCCN4CCOCC4)cc3)ccc12 58580978 QDJLLXGMPVLYDJ-UHFFFAOYSA-N 404.470 2.862 0 1 HFAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3CCc3ccccc3)cc2N1 59203259 SGLPYYZGNOHNTK-DEOSSOPVSA-N 400.434 2.909 0 1 HFAF CCn1cc(-c2nnc(S)n2NC(=O)c2ccccc2)c(=O)c2ccc(C)nc21 72182742 PQZLNLPCDVODLT-UHFFFAOYSA-N 406.471 2.656 0 1 HFAF C/C=C/C=C/C=C/C(=O)O[C@H]1C=C2[C@H](O)OC(=O)[C@@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12 82123430 SZNYTCZAXYAIIP-QIBSYQMGSA-N 402.487 2.966 0 1 HFAF O=S(=O)(N[C@H]1CCN(CCOc2cccc(F)c2)C1)c1ccc(F)c(F)c1 95579504 KGMNPYRERCCGKH-AWEZNQCLSA-N 400.422 2.536 0 1 HFAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCC5)CC(=O)N4[C@H]3CO)cc2)cc1 95797768 OSLTYJWFBYQFEZ-AOHZBQACSA-N 420.509 2.660 0 1 HFAF O=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1 95894577 RAIYMEHSZRPCGC-FSSWDIPSSA-N 424.472 2.568 0 1 HFAF O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO)c1ccccc1F 95905484 LXQZLSCKXROYOS-ZNLUXHQJSA-N 424.476 2.813 0 1 HFAF O=c1cccc2n1C[C@@H]1C[C@@H]2CN([C@H](c2ccccc2)c2sc3ncnn3c2O)C1 169297744 MEXONNBSHNPWOD-IDHHARJASA-N 419.510 2.867 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)NCc2ccccn2)c1 195333471 OFIVDMDFRYKPSW-SORVUCRQSA-N 407.470 2.792 0 1 HFAF COCCCS(=O)(=O)c1ncccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224741162 NZYLUWCSSZWZBA-UHFFFAOYSA-N 402.451 2.737 0 1 HFAF COc1cc2c(cc1OC)[C@@]13CCN(C)/C=C4\C=COC[C@@H]([C@@H]1N2C(C)=O)[C@H]4CC3=O 238735594 SKFHBDOEVPFIHL-FDMMJALNSA-N 424.497 2.645 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO[P@]2(=O)OCc3ccccc3O2)O1 253697342 ASXUEYAMRMNCLY-UKDVYOIMSA-N 403.335 2.820 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1)[C@@H](C2)C3=O 587436667 TVXLNFWRHKQZHB-QTCYRWPVSA-N 403.431 2.666 0 1 HFAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(N1)C(=O)Nc1cc(F)cc(F)c12 962641799 QCBJXEDMRJIZIW-GUYCJALGSA-N 414.286 2.658 0 1 HFAF CCOC(=O)C1=C[C@@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc2O1 963229759 PYJZTOYRRRYDHX-YADARESESA-N 416.433 2.917 0 1 HFAF O=C(O)c1ccccc1S(=O)(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 1198766690 NACOIEUEXHWAKM-GMLUQMLDSA-N 416.543 2.969 0 1 HFAF CN1C(=O)[C@@H]2[C@@H](N=C(Oc3ccc(Cl)cc3)N2Cc2cccc(F)c2)N(C)C1=O 1772608314 GKVNDCOBHVFRFM-IRXDYDNUSA-N 416.840 2.948 0 1 HFAF Cc1ncc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(F)cn3)nn(C)c2=O)s1 1772637929 GFMSIZPZYYNPDW-DOMZBBRYSA-N 401.467 2.874 0 1 HFAF CCOC(=O)N1C[C@H](O)C(=C2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](O)C1 1911585206 RLKSFKNTDMJPKM-ROUUACIJSA-N 414.889 2.829 0 1 HFAF COC(=O)[C@@]12CCCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCc1ccc(C)o1 203469051 GCPDWEQATFHTTJ-VGOFRKELSA-N 400.475 2.834 0 3 HFAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccoc1 772734 IVMXHRWYNFWPBO-SOLBZPMBSA-N 401.850 2.810 0 1 HFAF C[C@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 6267011 NSRWMVXYJNPXIM-MCMMXHMISA-N 406.442 2.501 0 1 HFAF biogenic Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 6739215 MUGZNZFUKSRQSJ-VUCTXSBTSA-N 407.561 2.547 0 1 HFAF CN(C)CCN(C)C(=O)c1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O 49802201 KWNQLIKVSUPVBX-UHFFFAOYSA-N 401.470 2.571 0 1 HFAF OCc1cc([C@@H](O)CNCCc2ccc(OC[C@@H](O)c3ccccc3)cc2)ccc1O 73240123 VBMYBJFEOATURT-LOSJGSFVSA-N 423.509 2.863 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(C(=O)Nc2ccccc2F)C1 95796462 GQZCUBFEWXUTQS-GOSISDBHSA-N 424.476 2.748 0 1 HFAF CN1[C@H]2CC[C@H]1CC(OC(=O)c1c(O)c3cccnc3n(-c3ccccc3)c1=O)C2 100759297 UGHLNPUUSKCODF-HOTGVXAUSA-N 405.454 2.873 0 1 HFAF O=C1OC[C@H](c2ccc(OCCN3CCOCC3)cc2)N1c1ccc2nc[nH]c2c1 116194682 JNVGVRCIHRLPGM-OAQYLSRUSA-N 408.458 2.972 0 1 HFAF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2C[C@]3(OCC)OC(=O)C(C)=C3[C@@H]3OC(=O)[C@@H]1[C@]23C 238759629 HYRIBJKURUMLHW-HFCJRHEYSA-N 404.459 2.832 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@H](C)C(=O)O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584359 XCKPJBXDOHDJCY-CBJTVTONSA-N 409.394 2.702 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)cc2)no1 1772570587 USXVCMIURXEHPW-WDMOLILDSA-N 414.397 2.545 0 1 HFAF O=C(CCNCCO)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2 1857585696 BWWBIXUOPGGPAL-UHFFFAOYSA-N 402.545 2.581 0 1 HFAF COc1cc([C@H](c2cc(O)c3c(c2)OCO3)[C@@H]2COC(=O)[C@H]2C)cc2c1OCO2 2356467697 AGAANQSMHDUWGU-PCJJGOFDSA-N 400.383 2.799 0 1 HFAF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43CO)[C@]1(O)CCC[C@@H]2C1=CC(=O)OC1 2356674750 SPMVDTKQQAOBNQ-FAJOFIAPSA-N 404.547 2.967 0 1 HFAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)Nc3ccccc3)c3[nH]c(=N)sc3C[C@@H]12 2356817803 DNKSSQHESAKXIC-PSGKCQDUSA-N 415.559 3.000 0 1 HFAF COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCc2ccccc21 8581709 FTAFIIATYFKINX-OAQYLSRUSA-N 416.485 2.622 0 3 HFAF COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(C)CC2)c(OC)c1 19589893 VWGBQMBHQDJADZ-HXUWFJFHSA-N 400.527 2.532 0 3 HFAF O=C1[C@@H](Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccccc1 61959776 YKCNZAYQTOOPIU-HXUWFJFHSA-N 415.497 2.883 0 3 HFAF COc1cc(CN2C(=O)C[C@@H]3C(=C(N)Oc4cc(C)ccc43)C2=O)cc(OC)c1OC 206390733 UEHYZJXBJPCVNS-HNNXBMFYSA-N 424.453 2.626 0 3 HFAF CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC(C)(C)C)cn2)CC1 1483663 DUUJMPIXYXSNPO-UHFFFAOYSA-N 424.549 2.788 0 1 HFAF NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12 2964342 UOULUMOUSLORSD-KRWDZBQOSA-N 403.467 2.588 0 1 HFAF CN(C[C@@H]1COCCO1)C(=O)CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1 14882966 MYOWDUSXJIZMIR-YKSBVNFPSA-N 410.514 2.685 0 1 HFAF CC(=O)OC/C=C(\C)Cn1c(C(=O)c2cccc3ccccc23)c(C)c(=O)[nH]c1=O 28652466 ZULOAYGVMKATJV-SDNWHVSQSA-N 406.438 2.739 0 1 HFAF CCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)nc1 28710411 FUPSXRAAPYNWRC-DFQSSKMNSA-N 413.474 2.815 0 1 HFAF COCCOc1nnnc2c1sc1nc(N(C)CCOC)c3c(c12)CCCC3 28949423 RURHIRQUDBGCPZ-UHFFFAOYSA-N 403.508 2.621 0 1 HFAF CC(C)(N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 29411687 NRKOOTOHKWUCOH-JOCHJYFZSA-N 419.569 2.958 0 1 HFAF COC(=O)[C@@H](C[C@H]1C=C2OCOC2=CC1)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC 40980615 QDUBPFJNGXKXDZ-XHSDSOJGSA-N 416.426 2.718 0 1 HFAF CO[C@H]1CCC[C@@H]([C@H](C)Nc2nc(N3CCN(c4ncccn4)CC3)ncc2C)C1 82204143 PLLKQQJEOGRAGV-OTWHNJEPSA-N 411.554 2.907 0 1 HFAF COc1ccc(C[C@H]2CCn3cc(nn3)COC[C@H](c3ccccc3)NC2=O)cc1 95898349 ULAPSIWOROLXDY-DENIHFKCSA-N 406.486 2.923 0 1 HFAF Cc1ccc(N2CCc3c(NS(=O)(=O)c4ccccc4F)n[nH]c3C2=O)cc1 96916181 MOZPNYVRSPPBEV-UHFFFAOYSA-N 400.435 2.861 0 1 HFAF C[C@@H](Oc1ccccc1Cl)C(=O)NN1C(=O)CC(=O)N(c2ccccc2)C1=S 102934074 CJOACCOOSXUUFU-GFCCVEGCSA-N 417.874 2.689 0 1 HFAF COc1c(OC/C=C(\C)C[C@H]2C=C(COC(C)=O)C(=O)O2)ccc2ccc(=O)oc12 238737571 OPKDELWFTCAHOY-YJJOXIQCSA-N 414.410 2.932 0 1 HFAF OCCn1cc(-c2ccc(N3CCC(n4ncc5ccc(F)cc54)CC3)nn2)cn1 473179752 VDHRRGJZIXAUGT-UHFFFAOYSA-N 407.453 2.663 0 1 HFAF O=S(=O)(CCc1nc2nc(Br)c[nH]c-2n1)c1ccc2c(c1)CCC2 586920013 CYPVFCKDQASSMG-UHFFFAOYSA-N 407.293 2.572 0 1 HFAF COC(=O)c1cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c(F)c1Nc1ccccc1 587969924 CASDGMSIGWFKDV-XYYAHUGASA-N 413.361 2.731 0 1 HFAF CC(=O)C[C@@]1(c2c(C)nn(-c3ccccc3)c2O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962915977 WDOLSQYAHLQPFE-WMZHIEFXSA-N 423.444 2.847 0 1 HFAF Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCC2)cc1 1857751175 WFPLZNYCSSUAGZ-IBGZPJMESA-N 414.531 2.755 0 1 HFAF CN1[C@@H](Cc2ccccc2)COc2cccc(N3CCSCC3)c2S1(=O)=O 96020525 WKINJRCYERPZIV-KRWDZBQOSA-N 404.557 2.864 0 3 HFAF O=C1Nc2ccc(S(=O)(=O)N3CCC[C@@H]3CSc3ccccc3)cc2C1=O 1996397 JLBDJLPMNUZLLF-CYBMUJFWSA-N 402.497 2.767 0 1 HFAF COc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)c12 3591303 YWHUPMDHHBIXPR-HNNXBMFYSA-N 405.454 2.732 0 1 HFAF O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 13796971 WRCBYIDAMSAFKR-HNNXBMFYSA-N 413.528 2.876 0 1 HFAF CC(C)NC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947769 DQCFGXNAOMDZJI-ACRUOGEOSA-N 415.484 2.999 0 1 HFAF O=C1CN2Cc3cc(OCCCC(=O)N4CCC[C@@H]5CCCC[C@@H]54)ccc3N=C2N1 26939118 ZEGFXYAZIAXWKJ-JXFKEZNVSA-N 410.518 2.960 0 1 HFAF Cc1noc(C)c1CN1[C@H](c2c(C)n(CC(=O)O)c3ccccc23)CCS1(=O)=O 34642185 CTQQSZNYLQIYHA-SFHVURJKSA-N 417.487 2.916 0 1 HFAF COc1ccccc1-n1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 45284849 BHOPYKPPGCTCPD-UHFFFAOYSA-N 401.426 2.649 0 1 HFAF CC(=O)N(C)Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1 73141678 QZMJWMWIHSKUMG-HXUWFJFHSA-N 418.515 2.719 0 1 HFAF CC(C)n1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205598 ACWABZDOEBOUSW-SFHVURJKSA-N 404.470 2.880 0 1 HFAF NC(=O)c1ccc(-n2nc(C(N)=O)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1 103274022 UNPICQCBYRRPQC-UHFFFAOYSA-N 410.433 2.968 0 1 HFAF CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2)CC1 115624616 XEYICTTZJWDEGR-UHFFFAOYSA-N 421.545 2.989 0 1 HFAF CC(C)S(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1 169078389 SCNCLWXRXWWBQJ-GJZGRUSLSA-N 414.535 2.880 0 1 HFAF COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@]3(OC)c2cc(OC)c(O)c(OC)c2)ccc1O 205264026 WZWOURQOSSCHSL-XKPWZHPYSA-N 418.442 2.957 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)cc2)no1 221666340 USXVCMIURXEHPW-JTNHKYCSSA-N 414.397 2.545 0 1 HFAF Cc1cc(-c2nc3nc(N)nc(Cl)c3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125457 QRRHBFSSPGVJON-UHFFFAOYSA-N 406.777 2.825 0 1 HFAF CCOc1ccc(-c2nn(C(=O)[C@@H]3COCCO3)c(=O)c3ccccc23)cc1OCC 587669818 PVHKJDCZZSVXCV-FQEVSTJZSA-N 424.453 2.917 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CNS(=O)(=O)c3ccsc32)N1 587843628 JJVWQOKODZSDRI-GLEZIHRCSA-N 417.325 2.719 0 1 HFAF O=C(NC1CCCCC1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1 2356301255 SHIYCBJBIOPVFD-DFQSSKMNSA-N 415.582 2.589 0 1 HFAF CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1 40917789 RJSWFGJQETZYIH-UHFFFAOYSA-N 409.475 2.522 0 1 HFAF CC(C)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1 40980140 KDYRTIWDDHTJKT-OMLDUKLJSA-N 401.228 2.849 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3CCCC[C@H]3C)c(-c3ccco3)n2)CC1 82141859 SMSWAVFZCPNSJP-QAPCUYQASA-N 411.506 2.714 0 1 HFAF CCC(C)(C)c1nn(CCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O 95921182 FSYSOQAXVZSDSJ-UHFFFAOYSA-N 420.517 2.921 0 1 HFAF in-vitro Cc1c(-c2nc3c(OCC4CCCCC4)nc(N)nc3[nH]2)cccc1S(N)(=O)=O 95921383 MTASIWVJZCLGMA-UHFFFAOYSA-N 416.507 2.517 0 1 HFAF in-vitro COc1ccc(CNC(=O)CSc2n[nH]c3c4cc(OC)ccc4nc-3n2)cc1 101877116 KIBWFKGPHMRFPT-UHFFFAOYSA-N 409.471 2.883 0 1 HFAF CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(N[C@@H](O)CCO)nc21 103197170 AJLCOLFEZAFAFY-KRWDZBQOSA-N 420.477 2.721 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)NCc2ncccn2)c2n1CCOC2)c1ccccc1 146072129 YAMFAGKSWXMFCI-GOSISDBHSA-N 419.485 2.619 0 1 HFAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCCCO)C21CC1 168506763 VPTOALHAZGOOJF-YYIAUSFCSA-N 421.335 2.939 0 1 HFAF COc1c(F)cc(OC2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1F 207239323 HZCQBHWDPPWYJG-UHFFFAOYSA-N 401.435 2.545 0 1 HFAF CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(c5cnn(C)c5)CC4)ncn3)c2c1 225556701 SMOCEGSJNNTBQV-UHFFFAOYSA-N 418.505 2.867 0 1 HFAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NC[C@H](C)O)c2cc1OC 299886520 XHSBJQQZVYZQNK-KBXCAEBGSA-N 412.490 2.610 0 1 HFAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(C(N)=O)cc2[nH]1 586985627 WUCHFPCMODHTAT-INIZCTEOSA-N 401.264 2.844 0 1 HFAF Nc1ccccc1[C@@]1(C[C@@H](N)C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576451 ORZIPOLCHMQMBX-BVZALQNUSA-N 420.421 2.634 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c(c(C(=O)O)nn3C)C2)N1 587766835 XHESRHKRKYBTKN-NIVTXAMTSA-N 408.271 2.938 0 1 HFAF O=C(Cc1ccc(F)cc1)Nc1cc(C(=O)c2cn(CCO)c3ccncc23)ccn1 1772605323 SYBOGABFJIQXCF-UHFFFAOYSA-N 418.428 2.975 0 1 HFAF CS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 1857770868 DTRZUFPMGMGZAL-UHFFFAOYSA-N 405.907 2.890 0 1 HFAF COc1c(O)cc([C@@H]2Oc3cc4c(c(O)c3C(=O)[C@@H]2O)C=CC(C)(C)O4)cc1O 2356550812 UJMAXNZYJVBCFP-OALUTQOASA-N 400.383 2.674 0 1 HFAF COc1ccc(OC)c(CN2C(=O)CSC[C@]2(C)C(=O)NCc2ccccc2)c1 95604637 JQCRUYZIZUNIDC-JOCHJYFZSA-N 414.527 2.854 0 3 HFAF Cc1ccccc1CN1CCN2C(C(=O)Nc3ccc4c(c3)OCO4)=COC2=NC1=O 205209481 YLRMTZDFAFGILJ-UHFFFAOYSA-N 420.425 2.828 0 3 HFAF CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1 3775205 OJLOSIZWHIEZGO-GJZGRUSLSA-N 411.408 2.860 0 1 HFAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4053698 YANMBDZEPNMJMS-SLYNCCJLSA-N 407.470 2.572 0 1 HFAF Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 6739218 MUGZNZFUKSRQSJ-AFAVFJNCSA-N 407.561 2.547 0 1 HFAF NCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964470 NDGAVXCYJLOILK-UHFFFAOYSA-N 403.504 2.825 0 1 HFAF COc1ccc(C[C@@H](CO)[C@@H](CO)Cc2cc(OC)c(OC)c(OC)c2)cc1OC 15271957 SVRVYSPHALZKSA-ZWKOTPCHSA-N 420.502 2.732 0 1 HFAF biogenic CC1=C(C(=O)O[C@H](C)CO[N+](=O)[O-])[C@@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26578305 RTJPXVZBHNNZJP-IAQYHMDHSA-N 418.362 2.717 0 1 HFAF CC(=O)Nc1cc(O)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)cc1Cl 29213571 AODMKNARDARWCY-MRXNPFEDSA-N 417.893 2.635 0 1 HFAF COc1cccc2c1OCC[C@@H]2CN1CCC2(CC1)C(=O)NCN2c1ccccc1 40640280 HQDLFPOLHWHLGD-GOSISDBHSA-N 407.514 2.990 0 1 HFAF CCOC(=O)c1ccc(OCCCN2CCN(c3ccc(Cl)nn3)CC2)cc1 66075136 VBTRYUKTYXBVRM-UHFFFAOYSA-N 404.898 2.898 0 1 HFAF O=C1c2cc3c(cc2OCN1CCc1cc(F)cc(F)c1)C(=O)N1CCC[C@H]1O3 72173512 STEVNVSETCAAEC-LJQANCHMSA-N 400.381 2.954 0 1 HFAF CNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12 73224615 FVVCSMCEMMLEGG-UHFFFAOYSA-N 418.544 2.982 0 1 HFAF in-vitro C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)CC2)cc1 84741824 OIUUTPUOELKWEI-UHFFFAOYSA-N 413.543 2.750 0 1 HFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccccc1 95676058 FRHMAPNXHVZDAK-KVSKMBFKSA-N 417.412 2.800 0 1 HFAF COC1=Nc2ccccc2C2=N[C@H](CN3CCN(c4ccccc4OC)CC3)CN12 100740215 WMFLGTFMKOIHKK-QGZVFWFLSA-N 405.502 2.596 0 1 HFAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCN(c3ccccc3)CC1)=N2 101770834 XCLJSJZSGLGAQL-NDEPHWFRSA-N 400.504 2.984 0 1 HFAF CC(C)OC(=O)N1C[C@H]2Cc3[nH]ncc3[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 101858292 JEUCIDTXVVTLJA-DYVFJYSZSA-N 424.910 2.580 0 1 HFAF CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCSCC5)c1c4n23 150560968 LLAUDDVHZOQDEO-UHFFFAOYSA-N 405.476 2.855 0 1 HFAF CNCc1ccc(C(=O)Cn2ncc(OCc3ccc(Cl)cn3)cc2=O)c(C)c1 169711457 OCFBSCPPOAMHOM-UHFFFAOYSA-N 412.877 2.781 0 1 HFAF C[C@H](O)[C@H]1CN(C(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1 224785610 PANIODODGMSTGI-LHSJRXKWSA-N 422.460 2.754 0 1 HFAF N=c1[nH]c2nc(CCC[S@@](=O)c3ccc(Br)cc3)nc-2c(Cl)[nH]1 586958080 CLRKTHCPGQMJAY-HSZRJFAPSA-N 414.716 2.873 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](C)(CN1C(=O)c3ccccc3S1(=O)=O)CC2=O 587493975 VFEDKYFCNSWHAL-OAQYLSRUSA-N 415.467 2.913 0 1 HFAF CN1C(=O)C[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(Cl)ncc21 962772378 WBTBRIJIPUZIHL-SCLBCKFNSA-N 409.795 2.991 0 1 HFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](C[C@H]2COCCN2)(c2ccccc2)N1 962998268 UBDUUTRXLQTFHF-IBNJYYFUSA-N 422.859 2.839 0 1 HFAF COc1cc2c(cc1OC)[C@]1(C=C(C)N(C)CC1=O)N(C(=O)c1ccccc1N)CC2 963142966 QMSWLGMIWYPQGO-DEOSSOPVSA-N 421.497 2.598 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nnc(-c2ccccc2F)o1 1772593505 OTBFEAOWNAZLKM-WDMOLILDSA-N 414.397 2.545 0 1 HFAF COCCOCCN1C(=O)Cc2cc(OC)ccc2[C@H]1COc1ccc(OC)cc1 1911574944 PGDJRHNXIHJBCS-JOCHJYFZSA-N 415.486 2.872 0 1 HFAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cc1 2356308217 COKIRSUYLXXEIN-LPHOPBHVSA-N 404.463 2.970 0 1 HFAF CC(=O)O[C@@H]1C[C@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@H]2CCC=C(CO)[C@]21CO 2356317199 WZXDYFGAPXFFEI-BXIHGYJTSA-N 404.459 2.533 0 1 HFAF CC(=O)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 2356382321 WLBWKXFSHADHLE-SSGKUCQKSA-N 416.481 2.893 0 1 HFAF COc1ccccc1S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)cc1 13760156 LGRLMPIDAKSZDI-MRXNPFEDSA-N 403.378 2.780 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1O)OC(C)(C)[C@H](O)C2 14658565 GUFSUKYUTSPCQQ-MRXNPFEDSA-N 400.383 2.660 0 1 HFAF biogenic Cc1cc(OCCN(C)C)c(C)c2c1CC[C@H]([C@@H](C)C(=O)N1CCC(O)CC1)C2 25209127 VMKHOQWCZNURCW-MJGOQNOKSA-N 402.579 2.968 0 1 HFAF biogenic O=C1N=C(O)C[C@]12c1ccccc1S(=O)(=O)N2Cc1cccc(Br)c1 27524009 UTXKGRLFBFCQIH-KRWDZBQOSA-N 421.272 2.736 0 1 HFAF COc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC 95589818 IBVUAPUEPHUIGA-JRMCHAMMSA-N 416.426 2.973 0 1 HFAF O=C1N[C@H](Cc2ccccc2)COCc2cnnn2CC[C@H]1Cc1cccc(F)c1 95661233 QTXXKURAEDZEAL-PZJWPPBQSA-N 408.477 2.924 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95795418 SWSDLRUKDZMMNR-VWPQPMDRSA-N 411.477 2.583 0 1 HFAF Nc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3ccccc3)cc1)C2 96283111 VHOOFVPYTQBXPY-UHFFFAOYSA-N 408.483 2.722 0 1 HFAF CC(=O)OCCn1cc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)cn1 146282988 JANHARLSHSZPFC-RHSMWYFYSA-N 408.458 2.565 0 1 HFAF CCCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl 473085522 XICINSYJQBPHLD-INIZCTEOSA-N 415.881 2.782 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c(C)nccc3[nH]2)C(C)C)cc1 586937221 LCALORWTJSXOCT-SFHVURJKSA-N 415.519 2.578 0 1 HFAF Cc1cc(Cl)cc2nc(-c3nc(O)nc(O)c3I)[nH]c12 587181995 KGKJORMVJJKLHC-UHFFFAOYSA-N 402.579 2.998 0 1 HFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3COCCO3)c(=O)c3ccccc23)c(O)c1 587665967 UXGKNSQYDPSTAQ-HXUWFJFHSA-N 423.469 2.671 0 1 HFAF CNC(=O)COc1ccc([C@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962728188 CPRRQDHGIFDWLR-XLIONFOSSA-N 406.404 2.721 0 1 HFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccccn1 1857558823 NDKKORUEMYOGET-UHFFFAOYSA-N 414.469 2.907 0 1 HFAF Cc1ccc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4[C@@H]3NC(=O)CCN(C)C)cc2c1 1857747063 IVSKBLPKDGJOST-OFNKIYASSA-N 404.514 2.940 0 1 HFAF COC(=O)C(C)=CC=C[C@]1(C)OC(=O)[C@@]23C=C[C@](C)(O)CC[C@@]2(OC(C)=O)[C@H]1CC3 2356459728 WYIMJLOGLKUJNQ-MKCQOVQRSA-N 418.486 2.777 0 1 HFAF COc1cc(=O)oc(C=CC=CC=C[C@]2(C)O[C@@]3(C)[C@H](C)O[C@@](C)([C@H]2O)[C@@H]3O)c1C 2356476132 BHMIDMOHWXULQB-MGNNWDFKSA-N 418.486 2.529 0 1 HFAF O=C(NC1CCCC1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 3838659 PSDQEXGABUAJHT-WEYGHZABSA-N 409.534 2.626 0 1 HFAF biogenic C[C@H](c1ccccc1)N1C(=O)C[C@@]2(C(=O)N(CC(=O)O)c3ccc(Cl)cc32)C1=O 14976612 KCCHKYLQIKGUPB-XUSGNXJCSA-N 412.829 2.529 0 1 HFAF O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1ccc(I)c(Cl)c1 29127279 NLRIPPAWGHYSJW-BKUVIOGVSA-N 403.603 2.611 0 1 HFAF COc1cc2nc(N3CCC(C(=O)N4CCCC[C@@H]4C)CC3)nc(N)c2cc1OC 29222530 DFZTUQZLFXXQCC-AWEZNQCLSA-N 413.522 2.847 0 1 HFAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H](C)CN3)cc1 82211445 GMAHFEBVXFUDBQ-AWEZNQCLSA-N 410.449 2.805 0 1 HFAF OCC1CCN(c2ncc(F)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1 96168732 MMVDXESBUVACBP-UHFFFAOYSA-N 409.465 2.640 0 1 HFAF O=C1CC[C@H](COc2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)N1CCO 143274823 HCGUWSCVWHBWFH-XCLFUZPHSA-N 407.388 2.827 0 1 HFAF NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ncc(Cl)cc3F)ccc1OCC21CC1 149274007 BAZZVTQQQIAGLD-IBGZPJMESA-N 402.813 2.839 0 1 HFAF O=C(c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1 169704132 DSYTUISCOWQTPC-KBXCAEBGSA-N 413.428 2.556 0 1 HFAF NC(=O)N1CCCc2cc(-c3cncc(CC(=O)N4CCC(F)(F)CC4)c3)cnc21 221409559 IJPIAGNPEKRKPY-UHFFFAOYSA-N 415.444 2.775 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(SC)cc3[nH]2)[C@H](C)O)cc1 586933974 AGEHPHWKSPEUTH-GTNSWQLSSA-N 407.517 2.694 0 1 HFAF Nc1ccnc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc12 586950030 MWZPOERSHVKXSQ-UHFFFAOYSA-N 423.454 2.779 0 1 HFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc4c(cc3[nH]2)OCCCO4)s1 587023536 FWKXRZNHPDPIRA-UHFFFAOYSA-N 403.464 3.514 0 1 HFAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587229362 ALANKBASBSSQDV-JKSUJKDBSA-N 424.505 2.659 0 1 HFAF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1C)OC 587397550 WRSZPZBCVLWYJJ-JOCHJYFZSA-N 415.490 2.751 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1cccn1-c1ccc(S(N)(=O)=O)cc1)[C@@H](C2)C3=O 587449002 OBIUPLHSBGDNKX-KKSFZXQISA-N 410.451 2.622 0 1 HFAF COc1cc(Nc2ncc3c(n2)CCN(C(=O)c2cccnc2)C3)cc(OC)c1OC 1772603788 RQRSALRIJRKZDG-UHFFFAOYSA-N 421.457 2.840 0 1 HFAF CCC1(C(F)(F)F)CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)CC1 1857599327 ZQUQKWNCRVVBLB-UHFFFAOYSA-N 422.411 2.711 0 1 HFAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2c(c1)OCO2 2356633084 OQXWEFGBPXLOFU-NNWRFLSQSA-N 421.541 2.988 0 1 HFAF CC(C)(C)CC(=O)N1CC[C@@H]2CC(=O)N([C@H](Cc3ccccc3)C(N)=O)CC[C@@H]2C1 2356817271 DJFCUXNCIMKCHL-VAMGGRTRSA-N 413.562 2.606 0 1 HFAF CC(=O)N1CCC(NC[C@@H]2C[C@H]3CCN2C[C@H]3c2cc(-c3ccco3)nc(C)n2)CC1 2356826261 HWKDNNVKSMQTSU-HLAWJBBLSA-N 423.561 2.823 0 1 HFAF COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@@H]3CCC(=O)N23)OCO4)cc(OC)c1OC 1856970 JMFYERZFZOBXHV-WVFSVQOHSA-N 413.426 2.569 0 1 HFAF COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 4757182 JPOALKJLBLRIIU-IRLDBZIGSA-N 413.493 2.996 0 1 HFAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C(=O)CN1CCCO 15955663 OBWWTFNJSPIKTI-KNQAVFIVSA-N 423.900 2.889 0 1 HFAF biogenic CC1=[n+]2c(sc3cc(OCCO)ccc32)=N/C(=C\c2sc3ccccc3[n+]2C)[CH-]1 53669176 IMYWBQNGSZHDHW-UHFFFAOYSA-N 422.555 2.878 0 1 HFAF CN1CCN(C[C@H](O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 73170148 IMMUFMUHMUKASK-FQEVSTJZSA-N 400.494 2.628 0 1 HFAF Cc1cc(O)c(C(c2c(O)cc(C)oc2=O)c2coc3ccccc3c2=O)c(=O)o1 103180568 NGVZUVQIQBONCF-UHFFFAOYSA-N 408.362 2.908 0 1 HFAF C#CCN(Cc1cccc(F)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140390125 ZWMXMUIDHNUKBY-NRFANRHFSA-N 400.404 2.719 0 1 HFAF Nc1nc(-c2cc3c4c(c2)Oc2ccccc2N=C4NN3)cc(N2CCOCC2)n1 142805156 WXXKNDWLDOAHAK-UHFFFAOYSA-N 401.430 2.677 0 1 HFAF CCCNC(=O)c1ccc(NC(=O)N2Cc3ccc(NC(=O)COC)cc3C2)cc1 166457024 HDOYNIOLWNOUJW-UHFFFAOYSA-N 410.474 2.959 0 1 HFAF CN(CCc1ccccn1)C(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167180298 AJENFYXYXHKUJQ-UHFFFAOYSA-N 402.498 2.949 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C)nc3[nH]2)C(C)C)cc1 586939853 XWRMFWZQRDVUEM-GOSISDBHSA-N 415.519 2.578 0 1 HFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Cl)ncc(F)c3[nH]2)cc1 586945713 AMPDEJPDLLEQJO-NSHDSACASA-N 410.858 2.875 0 1 HFAF CN1CCN(c2ncc(-c3ccc4c(NCCN5CCCC5)ccnc4c3)cn2)CC1 1857554560 MUQSBSAKZWALCR-UHFFFAOYSA-N 417.561 2.951 0 1 HFAF COc1ccc(NC(=O)N2CCN(c3[nH]c(=N)nc4scnc34)[C@H](C)[C@@H]2C)cc1 1857753604 YXJZPQYMJBFFET-NEPJUHHUSA-N 413.507 2.639 0 1 HFAF Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(OCCN(C)C)cc(=O)n(C3CC3)c12 1911575168 CUWPNXATPXEYHH-JKSUJKDBSA-N 416.541 2.898 0 1 HFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 4051812 SPIWZHUDETYEFH-WPYKKVEZSA-N 421.497 2.914 0 1 HFAF CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]1(O)CCc1ccoc1 15159148 PHOWZNFLUQUNMX-VWCSCAALSA-N 404.459 2.586 0 1 HFAF biogenic,in-vitro N[C@H]1CN(c2cc(-c3cccc(CO)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F 28823844 IKHJNNVQIHFMCA-BEFAXECRSA-N 400.404 2.984 0 1 HFAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2N)cs1 82069003 SQMFWAMOIMINCK-GOSISDBHSA-N 408.527 2.945 0 1 HFAF CCc1nc(C(=O)N2CCC[C@@H](C(=O)NCc3cccc(OC)c3OC)C2)cs1 82069381 ZNIPJUKJLNSDRI-OAHLLOKOSA-N 417.531 2.891 0 1 HFAF CC(C)CN(C)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82139300 FKGRJDKVPDVOBK-MRXNPFEDSA-N 413.497 2.712 0 1 HFAF Cc1ccc(CN2CC(=O)N3[C@@H](CO)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1 95866925 DVENCZWMURGYSR-IRFCIJBXSA-N 415.331 2.929 0 1 HFAF COC[C@@]1(C)COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116186325 BMVXHIWDQOUFMP-FQEVSTJZSA-N 423.408 2.682 0 1 HFAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@@H]2[C@@H](NC(=O)/C=C/c3ccccc3)C(=O)N12 169304610 HDXGAYBGCZWOMV-ILLXOTKRSA-N 404.466 2.515 0 1 HFAF CC(=O)O[C@@H]1CC=C2C(=O)O[C@H]3[C@H](O)[C@@H](C)[C@](C)(C[C@H](O)c4ccoc4)[C@@H]1[C@@]23C 238748080 XXBGXOLYHBENMA-HTDUXLRBSA-N 404.459 2.530 0 1 HFAF CCC(C)(C)[C@]1(c2ccccc2OC)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963218473 IGQUFMVVXIPSDY-XFAGBWLFSA-N 422.529 2.856 0 1 HFAF N=c1nc(N2CCC(N(CCc3ccc(Cl)cc3)C[C@@H]3CCCCO3)CC2)[nH][nH]1 1857564138 SRBNCTZWNGFYDI-IBGZPJMESA-N 418.973 2.953 0 1 HFAF Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(Cl)cc2Cl)n(C)c1=O 1857578434 RCUBJIOAFFCQMY-UHFFFAOYSA-N 408.289 2.541 0 1 HFAF CN(C)C(=S)SC(=S)N1CCN(C(=S)NCCc2ccccc2)CC1 1857634764 WPHILTZPOSABCU-UHFFFAOYSA-N 412.675 2.586 0 1 HFAF CCc1cc(-c2nnn(CC(=O)OC)c2-c2ccc3c(c2)OCCO3)c(O)cc1O 1911573987 DOABMHBSNOVERP-UHFFFAOYSA-N 411.414 2.530 0 1 HFAF COc1cc(CN2C(=O)C[C@H]3C(=C(N)Oc4cc(C)ccc43)C2=O)cc(OC)c1OC 206390699 UEHYZJXBJPCVNS-OAHLLOKOSA-N 424.453 2.626 0 3 HFAF COc1ccc([C@@H]2C[C@H](N3CCN(CCN4CCNC4=O)CC3)c3ccccc32)cc1 26377471 YJQDMAVDLRKARR-ZEQRLZLVSA-N 420.557 2.915 0 1 HFAF CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OC(=S)c1ccccc1 31905978 IKZDKHCUTFBVAG-JWLCQNFESA-N 402.468 2.594 0 1 HFAF O=C(Cn1cc2ccccc2n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 49067105 PDCGVSFZLBZTJK-QHCPKHFHSA-N 415.497 2.936 0 1 HFAF CS(=O)(=O)N[C@@H]1CCC[C@@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1 63539686 CHADTINFLWZSKR-VXGBXAGGSA-N 420.926 2.946 0 1 HFAF O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)N1CCC(F)(F)CC1 84632335 RWFRNURIMYQXDZ-UHFFFAOYSA-N 422.432 2.854 0 1 HFAF O=C(NCCCCNN1C[C@@H]2CC[C@@H]1C2)c1ccc(I)cc1 101088511 OQYLMAWPSUARMQ-CZUORRHYSA-N 413.303 2.790 0 1 HFAF CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1 168585523 WFOJKBCSVXKTOA-HNNXBMFYSA-N 414.535 2.882 0 1 HFAF C[C@@H](O)C[C@@H]1C/C=C/C=C\C=C/[C@@H](O)C[C@@H](O)C[C@@H](O)C/C=C\C=C/C=C\C(=O)O1 169293451 FYXXVPQBBFJUET-XVMAZDEPSA-N 418.530 2.663 0 1 HFAF CCOC(=O)c1ccc(-n2c(O)cc(N3CCC(C(=O)OCC)CC3)c2O)cc1 169691764 QAPIMHNGPAISFL-UHFFFAOYSA-N 402.447 2.845 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(F)ccc4F)nc23)N1 205024052 KTYZCKRBUISIAI-RZNTYIFUSA-N 411.372 2.506 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@@H](C)O)cc1 586933992 APDHVNOYSZPBAI-SJKOYZFVSA-N 418.519 2.664 0 1 HFAF O=C(O)c1nn(Cc2nc3cccc(Cl)c3[nH]2)cc1I 587186526 WQYZHALRORPILP-UHFFFAOYSA-N 402.579 2.764 0 1 HFAF CO[C@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC=C(CO)CO)C(=O)O1 1857567980 LILMPUSPOXTYOO-KSBRZHAFSA-N 404.459 2.798 0 1 HFAF C[C@H](n1cnc2cc[nH]c2c1=O)C1(O)CCN(C(=O)C[C@@H](C)c2ccccc2)CC1 1857751433 FGARYGIHRMNYCL-SJORKVTESA-N 408.502 2.833 0 1 HFAF CCOC(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1COc2ccccc2O1 2971269 WULDKQZVXFLOMW-CQSZACIVSA-N 412.467 2.892 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)Cc2ccc3ccccc3c2)C1 61925982 PEQVYSBPGFRZRC-JOCHJYFZSA-N 414.527 2.619 0 3 HFAF O=c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)n1-c1ccccc1 197883503 JRKDAPYVXRVOCU-UHFFFAOYSA-N 416.403 2.871 0 3 HFAF CC(C)[C@H](C(=O)N1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 8235890 UKKHCHPPOXFENX-WZONZLPQSA-N 408.502 2.850 0 1 HFAF biogenic CC(C)(C)c1ccc(/C=C/NC(=O)N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)cc1 28251086 DQYKBGOBMGJYNT-DCYIWESHSA-N 417.531 2.770 0 1 HFAF CN(Cc1nc2cccc(C(=O)N3CCNCC3)c2[nH]1)[C@@H]1CCCc2cccnc21 45302789 UZYUJPSWCDMVEI-LJQANCHMSA-N 404.518 2.513 0 1 HFAF CC[C@H]1/C(=C/c2cccc(Cl)c2)[n+]2cccc(OCC(=O)O)c2[C-]1CC(N)=O 53651241 IDIDHJWHPCGNCL-DISPHTKASA-N 400.862 2.927 0 1 HFAF CCc1nc(C(=O)N2CCC[C@H](C(=O)NCc3cccc(OC)c3OC)C2)cs1 82069380 ZNIPJUKJLNSDRI-HNNXBMFYSA-N 417.531 2.891 0 1 HFAF CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206883 JLKNLRJYIZPZRC-SFHVURJKSA-N 422.460 2.900 0 1 HFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2ccc(CN3CCOCC3)cc2)s1 84672268 YOYXDHVRNQEXGI-SFHVURJKSA-N 422.572 2.705 0 1 HFAF CCC(=O)N1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)Nc1cccc(OC)c1)C2 95794848 LFJNQNFSRXKIEY-CTNGQTDRSA-N 409.486 2.678 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H]3[C@H](CN3Cc3cc(F)ccc3F)O2)cc1 95869282 DMUZJZDRZJZDJR-QMMLZNLJSA-N 422.497 2.984 0 1 HFAF COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)NC(C)C)cc1 95894744 ZFSASZLDLYDYGX-PCCBWWKXSA-N 409.486 2.602 0 1 HFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1cccc(F)c1 95907672 WZBRFFSCCRUACF-ZCNNSNEGSA-N 415.465 2.562 0 1 HFAF C[C@]12CC[C@H]3[C@@H]([C@@H](O)C[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@H](O)[C@@H](O)CCC(=O)O 118936764 JHBLUEHIRYMJOU-QXIJNSRMSA-N 424.578 2.564 0 1 HFAF endogenous,in-man COC(=O)[C@H](Cc1ccc2c(c1)OCO2)[C@@H](C[C@@H]1C=C2OCOC2=CC1)C(=O)OC 169369194 QDUBPFJNGXKXDZ-BZUAXINKSA-N 416.426 2.718 0 1 HFAF Cc1cc(F)ccc1Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205028599 MUMGTBKMKXJBSX-CHHVJCJISA-N 407.409 2.675 0 1 HFAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(OCc3ccccc3)c2[nH]1 586937028 CJOLTUWXDFEMSK-AWEZNQCLSA-N 411.487 2.915 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c12 586966753 KKQMBGFOOOIVME-UHFFFAOYSA-N 416.488 2.551 0 1 HFAF CCOC(=O)CC1(CC(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594363 GYPGBOJVYSGMBF-IBGZPJMESA-N 414.410 2.999 0 1 HFAF CCOC(=O)c1cn(C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nn1 587756725 FEVHCKKUIXTIKL-BMLIUANNSA-N 411.275 2.806 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncc(F)c(N2CCOCC2)n1 587867997 GUXUKNIFUFZMLO-UHFFFAOYSA-N 424.358 2.727 0 1 HFAF CC(C)CS(=O)(=O)n1ccc2c(-c3cccnc3)cc(N3CCN(C)CC3)nc21 653849312 UFEABECFKJGHBC-UHFFFAOYSA-N 413.547 2.684 0 1 HFAF Cc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1C(=O)NCCN1CCOCC1 1857614244 LLJLZCLCORQIHT-UHFFFAOYSA-N 423.492 2.503 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1C3=C[C@H](O)[C@H](c4ccc(=O)oc4)[C@@]3(C)C[C@H](O)[C@@H]12 2356762744 QWIZXLUOMFHCEL-WAKWHSRWSA-N 400.515 2.989 0 1 HFAF N[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2 40953069 LXDLCNLNQJTXHX-IBGZPJMESA-N 402.498 2.738 0 1 HFAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCSCC2)cc1 43527273 RAZCTPDVCIYQFH-SVFBPWRDSA-N 416.591 2.770 0 1 HFAF biogenic Cc1ccc(-c2nc(C(=O)N[C@@H](C(=O)OCCOCCN(C)C)C(C)C)co2)cc1 82070297 FXPQBEUMRJUERI-LJQANCHMSA-N 417.506 2.526 0 1 HFAF O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2c(Cl)cccc2Cl)N1 95582863 IYUDSNPHEYAMMH-ZJUUUORDSA-N 412.214 2.793 0 1 HFAF C/C=C/c1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Nc4ccc(OC)cc4)C[C@@H]23)cc1 95866344 KKMPSIUXWNLWCE-QGPYBZKKSA-N 421.497 2.931 0 1 HFAF Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1Br 103220298 GUXMNELKLQWFAF-UHFFFAOYSA-N 418.235 2.944 0 1 HFAF C/N=c1\c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(O)oc2ccccc12 103667926 YYOCGDPFKKXIFE-UZYVYHOESA-N 413.455 2.597 0 1 HFAF Cc1noc(C)c1-c1cc(C(N)=O)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2n1 113201238 BZWPECKJDXQWOS-UHFFFAOYSA-N 419.441 2.559 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3c(c2)nc(C)n3C)c1 114078624 ZGMRJKJEDUMBBI-UHFFFAOYSA-N 403.490 2.651 0 1 HFAF NC(=O)c1ccc2[nH]c3ncnc(N4CCC(O)(Cc5ccccc5)CC4)c3c2c1 136891048 RFDUKOVARZLCML-UHFFFAOYSA-N 401.470 2.784 0 1 HFAF COc1ccc(CCNC[C@@H](O)COc2ccc(O)c3c2CCCC3)cc1OC 169319541 KXUYHDUPPIVDGF-QGZVFWFLSA-N 401.503 2.860 0 1 HFAF CC(C)Cn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1 205262336 OLCCBUVPXPKAKC-UHFFFAOYSA-N 402.506 2.949 0 1 HFAF COc1cc2nc(C)n(-c3ccccc3Cn3cc(S)nn3)c(=O)c2cc1OC 299865318 TWXJMLCCQHWYTA-UHFFFAOYSA-N 409.471 2.640 0 1 HFAF C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O 473106470 XIQPUYCTBFZATM-DZFGPLHGSA-N 421.497 2.946 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(Br)c(C)nc2[nH]1 586931005 YVEATKOCXLFQAW-UHFFFAOYSA-N 411.281 2.564 0 1 HFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cccc(F)c3[nH]2)cc1 586940147 KZKXKKRORSGFBG-KRWDZBQOSA-N 416.478 2.652 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@H](c3ccc(Cl)cc3)C(C)(C)O)nc(CO)c12 1772599784 JLJDVNDOHAKXKA-MRXNPFEDSA-N 419.869 2.746 0 1 HFAF CC[C@H]1Cc2cc(OCCOCCOC)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 1857768808 JEHNOISLYIEIDP-HNNXBMFYSA-N 417.458 2.771 0 1 HFAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4051155 FEIIVMGZLGSCFM-QTGUNEKASA-N 421.497 2.914 0 1 HFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NC2CCCC2)C(=O)[C@]31C 6824022 WXGATQKMVMUQEW-ZLOXQWCVSA-N 424.501 2.659 0 1 HFAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@]23CCOC3=O)OCO4)cc(OC)c1OC 28098184 VEESRWLNYSVZJN-KAGYGMCKSA-N 414.410 2.553 0 1 HFAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCN3C)cc1 40403408 WDIWMDJCVPMYRT-UHFFFAOYSA-N 420.512 2.778 0 1 HFAF COc1ccc([C@@]2(c3ccc(F)c(-c4cncnc4)c3)NC(=N)N(C)C2=O)cc1C 43103520 IRDBIIRYCSZMEB-QFIPXVFZSA-N 405.433 2.840 0 1 HFAF CN[C@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@@H](O)CNC(C)C)ccc4[C@H]3CC[C@@]21C 66065858 INDSVYOREPTGPP-KPNKKNGFSA-N 416.606 2.839 0 1 HFAF CN(C)CCOCCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82073266 ARLICLBKZOEQHF-SFHVURJKSA-N 417.531 2.536 0 1 HFAF C[C@@H](NC(=O)[C@@H](N)[C@@H]1CCCN1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167881 UQKLCBITTNCWHH-SNRMKQJTSA-N 403.419 2.879 0 1 HFAF CN(C)CCN1[C@H](c2ccc(F)cc2)c2ccc3cccnc3c2NS1(=O)=O 205637472 CZCZVKGJZGFAQH-HXUWFJFHSA-N 400.479 2.997 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299882974 QPIWVRUQPXDNEM-JFMSUVACSA-N 402.535 2.662 0 1 HFAF CCOC(=O)C[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592593 AOZFTIGOQALQGW-LAUBAEHRSA-N 400.383 2.609 0 1 HFAF CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4CC[C@H]3CN4C(=O)C3CC3)n2)cc1 1857560878 SAGLPXYPTWXYKT-OALUTQOASA-N 420.517 2.560 0 1 HFAF CC[C@H](c1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1 1857586431 LOIOJHXFQJHVEQ-CABCVRRESA-N 402.520 2.736 0 1 HFAF O=C1c2ccccc2C(=O)N1Cc1cn(CC2CCN(Cc3ccccc3)CC2)nn1 1857611782 FFRRFBBXYMQKCX-UHFFFAOYSA-N 415.497 2.987 0 1 HFAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)CCCC(C)C)C=C(C(=O)O)C[C@@H]1OC(C)=O 2356607661 ZAJWKUDYZYBDOY-LNLFQRSKSA-N 410.463 2.949 0 1 HFAF O=C(NCc1cccnc1)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccc(F)cc2)nn1 2356823642 GNBAKWASWREXJD-JBACZVJFSA-N 420.492 2.506 0 1 HFAF COCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ccc1N1CC[C@H](O)C1 199269768 LUBBRAYHJTWYQN-APWZRJJASA-N 405.539 2.850 0 3 HFAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1 771962 ACJAGOOECCNMRR-FPOVZHCZSA-N 413.905 2.880 0 1 HFAF CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1 3833966 WLWJACADVNSTQF-YTFSRNRJSA-N 408.498 2.918 0 1 HFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(C)=O)CC(C)(C)O2 5070304 JEPIPIUNLLHRON-BJLQDIEVSA-N 418.534 2.817 0 1 HFAF CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O 28756254 CFXDAJRKCYEWFN-OALUTQOASA-N 416.518 2.719 0 1 HFAF O=C1O[C@@H](CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(F)cc1 29409472 JXURZEJSMGRQLL-SFHVURJKSA-N 414.433 2.863 0 1 HFAF COc1ccccc1N1CCN(CCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1 40872340 RFBKHFYKBNFXJB-UHFFFAOYSA-N 419.529 2.823 0 1 HFAF in-vitro Nc1ccc(-c2cc[nH]n2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1 40897387 QTGKKPFIZBGFGS-UHFFFAOYSA-N 417.517 2.886 0 1 HFAF CC(=O)[C@H]1[C@H](OC[C@@H](O)CO)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 40898700 OJRBOIBGIOSXAN-NIBOBBSYSA-N 408.579 2.944 0 1 HFAF Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(C(F)(F)F)cc2)c1 64448131 VNRFDXWZGVRTLB-LPHOPBHVSA-N 407.484 2.501 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(C(=O)c2ccccc2)CC1 95663831 MLHWRJKJDKOQQL-FQEVSTJZSA-N 419.525 2.998 0 1 HFAF CC[C@@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1)OC(=O)[C@@H](C)[C@H]1CC[C@@H](C[C@H](C)O)O1 136046341 LAHVNDBOZVIZMO-QCDRYKFJSA-N 400.512 2.921 0 1 HFAF Cc1c(Cc2ccccc2[C@H](O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O 205445586 HDVBEDMMBCIRJM-HSZRJFAPSA-N 404.466 2.840 0 1 HFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)NC[C@H]3CCOC3)c2cn1)c1ccccc1 261181011 WCHZSUIGKUICRK-ZIAGYGMSSA-N 408.462 2.607 0 1 HFAF CCc1nnc2n1[C@@H]1CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C[C@@H]1CC2 299855272 AVUKFDRIHLBWCS-WPKBUWHJSA-N 421.467 2.554 0 1 HFAF O=C1Cc2cc(-c3noc([C@@H]4[C@@H]5C[C@@H]5CN4C(=O)COc4ccccc4)n3)ccc2N1 299856895 KTASILKHUVMXBQ-CEQIKUNHSA-N 416.437 2.830 0 1 HFAF NCCCCN(C[C@@H]1CNCCN1C(=O)c1ccccc1)[C@H]1CCCc2cccnc21 473165474 CNCLUPNUZUNHCA-GOTSBHOMSA-N 421.589 2.614 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Cl)ncc3[nH]2)c1 587230879 JLEWWMVWVCKKRO-UHFFFAOYSA-N 401.854 2.559 0 1 HFAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587396407 RNAHFVISDDOBBN-ZSEKCTLFSA-N 404.463 2.711 0 1 HFAF COc1cc2c3c(c1)O[C@]1(C4CN5CCN(C4)CC1(Cc1ccccc1)C5)[C@@H](C2)C3=O 587439014 TWZZXAHNVLWUBT-HNMOMZLESA-N 416.521 2.672 0 1 HFAF COC(=O)CC[C@H](C(=O)OC)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594226 NIRXVRBQJDJEEP-JPEVHGAISA-N 414.410 2.855 0 1 HFAF CC(=O)Nc1ccc([C@]2(C(O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587743885 QAAVRLFVUDBBQD-OVWNDWIMSA-N 423.282 2.635 0 1 HFAF CN1C(=O)C[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(Cl)ncc21 962772360 WBTBRIJIPUZIHL-ACJLOTCBSA-N 409.795 2.991 0 1 HFAF CN(CCCc1ccccc1)C(=O)NCCc1ccc(S(=O)(=O)N(C)C)cc1 1857648210 ZSTFPLOWIFGCDP-UHFFFAOYSA-N 403.548 2.754 0 1 HFAF O=C(/C=C/c1ccc(F)cc1Br)Nc1cc(N2CCOCC2)ncn1 1857775021 IRQIYTIEXPJMTN-DUXPYHPUSA-N 407.243 2.867 0 1 HFAF C[C@]12C[C@H](c3ccc(N)cc3)CC[C@]1(O)Cc1c(cc3oc(CO)cc(=O)c3c1O)O2 2356304572 ROQCTIVJIMNTAE-HMCSHOMXSA-N 423.465 2.966 0 1 HFAF CO[C@@H]1O[C@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]45O)[C@]31C[C@@H]2O 2356440721 NMGALPFPYHFHIG-QCFMBIDKSA-N 418.530 2.566 0 1 HFAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccccn4)CC3)c(F)cc2c1=O 5940668 GFOAWKIEQCEMFL-UHFFFAOYSA-N 408.433 2.895 0 1 HFAF CC(=O)OCC(=O)n1c2c(c3ccccc31)CCN1C[C@H]3[C@@H](C)OC=C2[C@@H]3CC1=O 15269096 GKGRAAGFOZVDKO-XWIAVFTESA-N 408.454 2.625 0 1 HFAF COc1ccc(CN([C@H]2CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F 28957808 ZDWNXPOJYVWOFW-INIZCTEOSA-N 412.870 2.567 0 1 HFAF CC[C@H](C)C(=O)O[C@@H]1CCC=C2C=C[C@@H](C)[C@@H](COC(=O)C[C@H](O)CC(=O)O)[C@@H]21 29551622 IBEBWEGAFOWZMK-WTCNCPQGSA-N 408.491 2.872 0 1 HFAF CCCCOCCOC(=O)CN(C)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085787 SNVJOQBQIMFJLQ-UHFFFAOYSA-N 404.419 2.502 0 1 HFAF C[C@]12CC[C@H]3[C@@H]([C@@H](O)C[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)CCC(=O)O 85589767 JHBLUEHIRYMJOU-AMZJSTHZSA-N 424.578 2.564 0 1 HFAF endogenous,in-man CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(Cc5cncnc5)C[C@@H]3N4)cc2)cc1 100108930 CJCIFMWOBWFRHE-UBRQYEGLSA-N 413.525 2.785 0 1 HFAF Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CNC[C@@H]3C2)c1 101322133 KBRWHYVGRXRJIC-MUJYYYPQSA-N 408.424 2.959 0 1 HFAF COCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1 149083146 QASDDSCZUCQSAM-UHFFFAOYSA-N 419.510 2.882 0 1 HFAF O=C(Nc1ccc(C(=O)N2CCCC23CCNCC3)cc1)N1Cc2ccncc2C1 166869422 LVZWTGKYKMPDKW-UHFFFAOYSA-N 405.502 2.988 0 1 HFAF CNc1nc(Nc2ccc3c(c2OC)CN(C(C)(C)O)C3=O)ncc1C(F)(F)F 169704575 RCSBOKLSUAMGJK-UHFFFAOYSA-N 411.384 2.974 0 1 HFAF COc1cc2c(cc1OC)CN(c1ncnn3c(C)nc(C4CCOCC4)c13)CC2 169711691 JARQJTMFYTZWSO-UHFFFAOYSA-N 409.490 2.907 0 1 HFAF O=C1C[C@@](c2ccc(N3CCOCC3)cc2)(C(O)O)Oc2c1ccc1c2CCCC1 587518295 FEEXJIUUBHPOJO-XMMPIXPASA-N 409.482 2.573 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587750442 UGEQKKHQBZPNBT-DCXZOGHSSA-N 408.271 2.894 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc(CC(=O)OCc3ccccc3)[nH]c2c1 587781726 CCMUBIPPYUIVAL-UHFFFAOYSA-N 401.488 2.879 0 1 HFAF CC(C)C(=O)N1CCC2(CC1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963142999 LXCRVCUKLASCFK-CQSZACIVSA-N 423.535 2.863 0 1 HFAF COc1cc(C(=O)NCc2cccc(C(=O)NCC(C)(C)O)c2)ccc1-c1cn[nH]c1 1772654360 WHVMMFVGEVMVIT-UHFFFAOYSA-N 422.485 2.516 0 1 HFAF C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H](O)CCCC(=O)O)[C@H](O)C[C@H]1C[C@@H](O)C[C@H](O)[C@]31C 2356284860 TVLHFFLEOSSHFT-WFZLXBJASA-N 424.578 2.564 0 1 HFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCC3)[C@H](O)[C@@H]2[C@H]1C 2356317160 TWHLXRJLKWGXNJ-YJBRMMPESA-N 408.583 2.636 0 1 HFAF CC[C@]1(C)C(=O)[C@H](CO)[C@H](c2c(O)c(C)c(C)oc2=O)c2c1oc(C)c(C)c2=O 2356332230 BENLGGSSMMCRCK-ALLJEULLSA-N 402.443 2.523 0 1 HFAF CCCCOCCCNC(=O)C[C@@H]1C(=O)N2CCCC3=C2[C@@]1(C(=O)OC)CCCC3 203469055 SEQDDCHBNUIPNA-WZONZLPQSA-N 420.550 2.939 0 3 HFAF CO/C(O)=C1/C(C)=NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1no[n+]([O-])c1C 26643046 FLNUMEGRRPRTTO-KAKMCVKYSA-N 416.390 2.678 0 1 HFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2cccc(Cl)c2)cs1 82194335 YPLXVIDMZIQZSS-VYDXJSESSA-N 407.923 2.698 0 1 HFAF Cc1ccc(Cn2cc(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 84619135 FFACMOFSJMWATH-OAQYLSRUSA-N 410.428 2.635 0 1 HFAF COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@H]1C(=O)NC1CCCCC1 205525213 SXRGCBKZESAOLZ-CABCVRRESA-N 410.264 2.690 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1 586931650 HSLKRCFKYCLGNK-UHFFFAOYSA-N 411.386 2.714 0 1 HFAF Cc1nn(Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(C)c1Br 586978805 IJQBPGIKRYGJEP-UHFFFAOYSA-N 403.328 2.939 0 1 HFAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(S)nc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239854 OVUUMLJQVTXTKZ-OKAXRFMISA-N 421.523 2.902 0 1 HFAF COc1ccc(I)c2c1-c1nc3nc(O)nc(O)c3cc1C2 587369665 MZWWDIPEYIRKDY-UHFFFAOYSA-N 407.167 2.620 0 1 HFAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccc(Cl)nc1N1CCOCC1)NCC2 962928515 YTWUNUMBFLMUNI-IBGZPJMESA-N 400.910 2.509 0 1 HFAF CCc1nn(CC(=O)Nc2ccc(OC)c(OC)c2)c(=O)c2cc3sccc3n12 1857632998 DNFQSWSZQDAQHT-UHFFFAOYSA-N 412.471 2.929 0 1 HFAF CC(=O)OCC(C)=CCC[C@@]12O[C@H](CCC(C)=CCO)[C@@](C)(CC[C@@H]1O)OC2=O 2356472010 IHQAYDFBMPISCI-YVNJGZBMSA-N 410.507 2.589 0 1 HFAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C(=O)[C@](C)(O)[C@H](C)C2 2356628466 URCZSBOZRLIBSS-ZQJOYCHOSA-N 416.426 2.940 0 1 HFAF CC1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@@]2(C)CC[C@H]2O[C@@H](CN)OC[C@@]32C)CC1 2356823107 GJAARPRQBLKWDN-RNXKOBMFSA-N 408.583 2.529 0 1 HFAF COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 102621679 YNVIXBMSKNASBC-KTIHBUSBSA-N 404.466 2.647 0 3 HFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4051818 NNTPKKOWFZHDBD-XJABCFGWSA-N 407.470 2.524 0 1 HFAF CN1CCCN(CCCCNC(=O)c2ccccc2)C(=O)[C@H](C(=O)c2ccccc2)C1 15147716 AYVZYNNBFYBXQY-QFIPXVFZSA-N 421.541 2.860 0 1 HFAF biogenic COc1ccc(C2=NCCN2)cc1OCCCCOc1cccc(C2=NCCN2)c1 27526222 GMYFJWKGEYAXEP-UHFFFAOYSA-N 408.502 2.633 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1CC[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29391356 KBLRFWMWWKRZIA-JFTGJMIGSA-N 418.346 2.840 0 1 HFAF Clc1cc(N2CCN(CCOc3ccc(-n4cnnc4)cc3)CC2)c(Cl)nn1 45496174 WKCBJEPYFRLOHJ-UHFFFAOYSA-N 420.304 2.565 0 1 HFAF Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)c2ccccc2)nn1 66074408 KSOPGDIBUHSBDO-UHFFFAOYSA-N 410.441 2.598 0 1 HFAF Cn1cc(-c2ccc(F)cc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cn1 68247264 KZYHUCPURAOCDP-UHFFFAOYSA-N 408.437 2.602 0 1 HFAF O=C(c1coc(-c2ccc3ccccc3c2)n1)N1CCC[C@@H](C(=O)N2CCNCC2)C1 82081457 DOYSLTLMCTUAKA-HXUWFJFHSA-N 418.497 2.779 0 1 HFAF O=C(C1CCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95797361 LKCDYCQBCWISJY-QNWVGRARSA-N 408.473 2.790 0 1 HFAF Cc1nnc(CN(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)C2CC2)o1 146279000 CAJKVQUIWZBQLZ-UHFFFAOYSA-N 419.432 2.822 0 1 HFAF CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(N)=O)c1OC 149831742 SHFGZSHVGYQOFV-UHFFFAOYSA-N 410.409 2.570 0 1 HFAF CC(=O)N1CCN(c2nc3cc(NC(=O)N4Cc5ccccc5C4)ccc3[nH]2)CC1 167384040 OBDCBBSUDOWJPT-UHFFFAOYSA-N 404.474 2.779 0 1 HFAF CS(=O)(=O)c1cccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 586924940 CWRWOAXADKWFSX-UHFFFAOYSA-N 404.391 2.927 0 1 HFAF Cn1nc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c(I)c1C(=O)O 587179934 JQNCKSGSVGYYBQ-UHFFFAOYSA-N 422.104 2.684 0 1 HFAF CCOC(=O)c1cn(C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nn1 587759070 JZZKKVGARMSVOV-QGHHPUGFSA-N 411.275 2.806 0 1 HFAF Cc1c2c(nn1C)[C@@H](c1ccccc1-c1ccc(C(=O)O)c(F)c1)N[C@H](C(=O)O)C2 962703534 CIGXKTXSGOGFLP-RBUKOAKNSA-N 409.417 2.921 0 1 HFAF COc1ccc2c(c1OC)[C@H](c1cc(O)ncn1)N(C(=O)c1ccccc1N)CC2 963134795 CVELHESSSFFUMO-FQEVSTJZSA-N 406.442 2.570 0 1 HFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccn(C4CC4)n3)cs2)CO1 1772628938 HZGLGJXZLAZTTP-FHGNATFXSA-N 418.548 2.818 0 1 HFAF C[C@@H]1CC[C@H](O)C=CC=C[C@H](O)C[C@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1 2356716127 CVFXTHLJDCCOQN-JLMDMGSGSA-N 418.530 2.663 0 1 HFAF N[C@@H](COCc1ccccc1)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1 61930695 KQNIGDAFGHPIKZ-INIZCTEOSA-N 404.517 2.751 0 3 HFAF CCOC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1 95567717 YFPCYFOJFCAQPV-ICSRJNTNSA-N 403.500 2.907 0 3 HFAF CN(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccccc1Br 96019410 IXEYKCGKTOUGHE-UHFFFAOYSA-N 421.320 2.910 0 3 HFAF COc1ccc(OC)c([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)c1 1867957 QINFRPOTGONOAI-UXHICEINSA-N 420.421 2.844 0 1 HFAF CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C)c1CCCN(C)C)C(=O)N2 13588497 DTLDITKDSVDTMD-PDGQHHTCSA-N 416.547 2.527 0 1 HFAF CNC(=O)Nc1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1 13797405 AMVVAPIBSORRDI-UHFFFAOYSA-N 419.445 2.986 0 1 HFAF Cc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCO)CC(=O)N32)c1 26771850 IJYSYCPWLOFYJF-NFBKMPQASA-N 403.482 2.544 0 1 HFAF biogenic Cc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12 40917450 ZVATUDPCDDOZRM-UHFFFAOYSA-N 423.502 2.831 0 1 HFAF CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccccc2)c1=O 45355209 XKGKYTYVKBLBMG-UHFFFAOYSA-N 410.424 2.834 0 1 HFAF O=S1(=O)C2=CC=CC3=CC=C[C@@H]([C@H]32)N1CCCN1CCN(c2ccccc2)CC1 71280895 NHOWEPINPMVVLS-GMAHTHKFSA-N 409.555 2.779 0 1 HFAF CS(=O)(=O)N1CCN([C@@H](c2cccnc2)c2ccc(C(F)(F)F)cc2F)CC1 72103432 NKHRCSNSEGJWOV-KRWDZBQOSA-N 417.428 2.906 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(-c3ccccc3)n2)CC1 82133314 XSQZUMNKCIFVGS-QZTJIDSGSA-N 421.545 2.930 0 1 HFAF O=C1CN(CCC2CCOCC2)c2nc(-c3ccc(-c4nc[nH]n4)cc3)cnc2N1 95603272 MLNSAGOBCFMEKI-UHFFFAOYSA-N 405.462 2.504 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C2=O 95688614 GQKMEBDXNYRVIF-TWOQFEAHSA-N 405.539 2.861 0 1 HFAF Cc1ccc(CN2C[C@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccc(F)cc3)[C@@H]4C2=O)cc1 102128455 LMPNRSPIMFUXTJ-WHLIWEHUSA-N 406.457 2.733 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(N3CCCC3=O)cc2)c1 114078914 YSBPDXVFLIPXTO-UHFFFAOYSA-N 418.501 2.582 0 1 HFAF CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cc(OCCO)ccn4)n3)ccc2[nH]1 144183647 RJRQNXPTPBMMSC-UHFFFAOYSA-N 418.457 2.836 0 1 HFAF CC[C@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1nccs1 146119255 DZOSHSRDYDVALG-ZFWWWQNUSA-N 402.520 2.980 0 1 HFAF CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5OC(C)=O)N3[C@@H]1OC(C)=O 299873058 GSRQQKLTXCUIFV-ZSIUPGNFSA-N 410.514 2.696 0 1 HFAF CN(Cc1ccc(Cl)cc1)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 473087263 DWAAZWUEVLKTDU-SQWLQELKSA-N 408.911 2.994 0 1 HFAF C[C@H](/C=C/C(=O)O)[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347555 BKTUKUOEJPIWKB-JRRYPWPUSA-N 400.358 2.991 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587771811 DBXZYZUARVLHFN-NSPYISDASA-N 421.266 2.893 0 1 HFAF CCOC(=O)[C@@]1(c2cnc(OC)nc2)c2ccsc2CCN1Cc1cccn1C 962370669 GDTKYNSQGNMXBD-OAQYLSRUSA-N 412.515 2.750 0 1 HFAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccccc2F)C1 1772593733 ANBNGBWPIVRIOG-ZDUSSCGKSA-N 413.453 2.847 0 1 HFAF CC(=O)Nc1ccc([C@]2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1 1857584826 XIGKOXQBXMHDTR-FQEVSTJZSA-N 401.369 2.573 0 1 HFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@H](NCc3ccccn3)CO[C@@H]12 2356314036 YZJOCMFTVFOFBI-TVFCKZIOSA-N 423.391 2.974 0 1 HFAF CC(=O)O[C@@H]1O[C@@H]2C[C@H](C)[C@@]3(C[C@H](O)c4ccoc4)C(=O)OC[C@@]24[C@@H]1CCC[C@@H]34 2356584386 CPBFRRWHJIEUDX-DXGLMKGUSA-N 404.459 2.977 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NC2CCC(F)(F)CC2)C[C@H]1O 2356651461 OHRSPNZXNACJCT-LWYYNNOASA-N 418.488 2.607 0 1 HFAF C[C@H](O)CC=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 2356670256 GWQSYRUODDDVOT-DHLMBRHPSA-N 404.503 2.842 0 1 HFAF COc1ccc([C@H](CO)[C@@H]2CO[C@@H](c3ccc(OC)c(OC)c3)[C@@H]2CO)cc1OC 2356674782 UTAPGNJNRTZWOG-FXKZBUDASA-N 418.486 2.793 0 1 HFAF CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@H]2CN(C(=O)C3CCOCC3)CCN21 2356734676 JLPHAJNXAJUJJN-LJQANCHMSA-N 419.953 2.514 0 1 HFAF CCc1c(C)nc2ncnn2c1N1CCC[C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)C1 4898160 ZKNIZOCDTAATOY-MRXNPFEDSA-N 421.505 2.809 0 3 HFAF C[C@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccccc2)C1=O 36382428 CLUHBPCFLLKVFA-QGZVFWFLSA-N 415.501 2.545 0 3 HFAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)C1(c2ccccc2)CC1 61897248 UHYNAQJOYYEYHI-OAQYLSRUSA-N 412.511 2.523 0 3 HFAF CCCCc1cc(=O)n(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1886344 GSNMARCHVLZNCA-UHFFFAOYSA-N 416.485 2.785 0 1 HFAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccoc1 4081402 GTCDVQJQMNMLDM-RYRKJORJSA-N 401.850 2.810 0 1 HFAF COc1cccc2c1CC[C@@H]1[C@H]2OCCN1c1nc(-c2ccncc2)cc(=O)n1C 43175868 CFGFPCKMNCFUDX-KNQAVFIVSA-N 404.470 2.744 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(C(=O)c2ccccc2)CC1 95796577 AUWZQCQMTQQGSM-FQEVSTJZSA-N 405.498 2.987 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CN(C(=O)c2ccccc2F)C1 95864887 STNNBLTZMOSYMQ-LJQANCHMSA-N 409.461 2.688 0 1 HFAF CO[C@@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147545111 GRGGMNIWCOHOKK-GBESFXJTSA-N 417.550 2.637 0 1 HFAF COc1ccnc2c1nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccccc1 169349811 GAXQYLLEWWRTTN-UHFFFAOYSA-N 400.442 2.720 0 1 HFAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nn(-c3ccccc3)c(=O)[nH]2)CC1 299830299 IGJXIYYRFSWODZ-ZJOUEHCJSA-N 419.529 2.726 0 1 HFAF CN(C)CCOc1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1 587162477 CSWGOYGQBVSXOE-UHFFFAOYSA-N 409.465 2.920 0 1 HFAF NNc1nnc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c2ccccc12 587656137 GBLLBXGIRRVSIS-UHFFFAOYSA-N 416.391 3.560 0 1 HFAF CC(C)c1nn(C)c2c1[C@](c1c[nH]c(C(=O)NC[C@@H]3CCCO3)c1)(C1CC1)NCC2 962917007 KBSSCQFOIWYZCF-GAJHUEQPSA-N 411.550 2.580 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(C)c4C)CC3)n2)c1 1772574355 AZICEFMFBURZPR-UHFFFAOYSA-N 417.517 2.918 0 1 HFAF Cc1ccccc1-c1nnc([C@@H](C)Nc2nccc(N3C(=O)OC[C@H]3[C@@H](C)O)n2)o1 1772621337 CCYGBRQOYRJHRW-NFAWXSAZSA-N 410.434 2.714 0 1 HFAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1 1857569180 OFTDRDGRGUJMPE-SFHVURJKSA-N 420.506 2.630 0 1 HFAF CC(C)(CC(=O)Nc1c[nH]cc(C(=O)O)c1=N)NC(=O)c1cccc2c1CCCC2 1911577115 DDDHDMCZDDFYLF-UHFFFAOYSA-N 410.474 2.608 0 1 HFAF COCCNC(=O)c1cc(-c2ccccc2C)nn1C[C@H]1CC(c2cccnc2)=NO1 61959379 OQJJSGXCGARGCH-GOSISDBHSA-N 419.485 2.823 0 3 HFAF CC(C)[C@H](C(=O)N1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8235889 UKKHCHPPOXFENX-JPYJTQIMSA-N 408.502 2.850 0 1 HFAF biogenic COc1ccc(C[C@H](CO)[C@@H](CO)Cc2cc(OC)c(OC)c(OC)c2)cc1OC 15271961 SVRVYSPHALZKSA-QZTJIDSGSA-N 420.502 2.732 0 1 HFAF biogenic O=C(Cn1cccn1)Nc1ccc(Cc2ccc(NC(=O)Cn3cccn3)cc2)cc1 66079415 MQIBNIBTURAHOC-UHFFFAOYSA-N 414.469 2.948 0 1 HFAF COc1ccc2c(CS(=O)(=O)c3nc4ccccc4o3)cc(=O)oc2c1OC 84670141 IPYUHCXZZQHIDK-UHFFFAOYSA-N 401.396 2.925 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CN(C(=O)c2ccccc2F)C1 95663806 STNNBLTZMOSYMQ-IBGZPJMESA-N 409.461 2.688 0 1 HFAF Cc1cc(C)cc(Cn2c(=O)cc(N3CCOCC3)n(Cc3ccccc3)c2=O)c1 96915385 KYSFQSOAZQSJTM-UHFFFAOYSA-N 405.498 2.560 0 1 HFAF O=C1OCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2 135976573 LLOBVWCCGRYZQL-CYBMUJFWSA-N 414.252 2.506 0 1 HFAF CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 169697011 KNWOHCMLVYZTJW-HDICACEKSA-N 420.579 2.838 0 1 HFAF CC(C)NC(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701842 BNTSZWJTQISPKW-UHFFFAOYSA-N 418.461 2.673 0 1 HFAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 299878765 JSBNXEDXOJURMW-AQNXPRMDSA-N 414.502 2.603 0 1 HFAF O=C(c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1)N1CCNCC1 473153081 YILRVMWPNFJIEI-UHFFFAOYSA-N 417.313 2.966 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)cc(C)c3[nH]2)[C@@H](C)O)cc1 586939532 VSSNNFIXQSJCFT-PIGZYNQJSA-N 409.895 2.934 0 1 HFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cc2)CC1 586956296 DRDIMZUVVAAKQN-UHFFFAOYSA-N 418.906 2.736 0 1 HFAF CC[C@H](c1nc2cccc(C(N)=O)c2[nH]1)n1cc(I)c(C)n1 587185379 SJNFLUXFUCYMRG-GFCCVEGCSA-N 409.231 2.771 0 1 HFAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587396678 VOUKMXLTJIECDA-QKKBWIMNSA-N 404.463 2.711 0 1 HFAF CC1=C[C@@]2(CC(=O)N1CCC(=O)O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587762184 XKRLGZFAAOWRNC-YPMLDQLKSA-N 411.271 2.929 0 1 HFAF CNC(=O)c1c(C)[nH]c(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c1C 587869851 PHMMUUAWTCZFEQ-UHFFFAOYSA-N 421.379 2.966 0 1 HFAF COc1cc(O)c([C@@H](CCN2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1 13661484 KCIUACKPUBEVEC-KRWDZBQOSA-N 401.459 2.992 0 3 HFAF O=C(NCCC1=CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1 2498963 IISOCHCMCFDGMW-INIZCTEOSA-N 418.519 2.630 0 1 HFAF CC(=O)OC[C@@]1(C(=O)[C@@H](O)c2ccoc2)[C@H]2CCC=C3C(=O)OC[C@]32CC[C@H]1C 5839660 QOLYTMCBEFPBBC-HWUWGEBQSA-N 402.443 2.741 0 1 HFAF CC[C@@H]1O[C@H]2O[C@@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@@H](O)[C@@]2(C)[C@@]1(C)O 13373889 GPXPJKFETRLRAS-DYGOJFEGSA-N 418.486 2.734 0 1 HFAF endogenous,in-man C[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948228 SLOPWUIKVCSGEG-DCPHZVHLSA-N 404.507 2.758 0 1 HFAF CC(C)NC(=O)c1cc([C@@H](O)CN[C@@H](C)CCc2ccc3c(c2)OCO3)ccc1O 26992116 SJJYEXTXIRCXTN-YWZLYKJASA-N 414.502 2.903 0 1 HFAF C[C@@H](O[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 36222677 LQWNYMDUNAIMSA-XPGWFJOJSA-N 411.454 2.516 0 1 HFAF CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1 43073734 ZMVDAQVAKLTNRL-UHFFFAOYSA-N 409.559 2.998 0 1 HFAF Cc1c2c(n3c1CCCNC(=O)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71341384 SRLFTYLZJAKYNU-AWEZNQCLSA-N 422.529 2.903 0 1 HFAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCN)co2)cc1 82070610 YKGBYRHKMJLNAG-HNNXBMFYSA-N 403.479 2.921 0 1 HFAF Cc1ccc(NC(=O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O 84652296 VDFIDAZBTUTWTF-UHFFFAOYSA-N 417.513 2.794 0 1 HFAF CC[C@@]1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1C 96258736 QBMRCDGDWIRKMZ-IBGZPJMESA-N 423.441 2.958 0 1 HFAF COCCOc1cccc(-c2ccc(OC3CN(C(=O)Nc4cccnn4)C3)nc2)c1 114003286 JKZDNQWCCLHQNS-UHFFFAOYSA-N 421.457 2.859 0 1 HFAF O=C(c1ccccc1-c1nnc[nH]1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116827888 NUQBMXJKPBZEMD-IYBDPMFKSA-N 411.469 2.623 0 1 HFAF C[C@H]1Cc2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)nc3n2C)CN1 142045625 FNOOPYDJJALXRZ-INIZCTEOSA-N 421.520 2.638 0 1 HFAF CC(=O)c1c[nH]c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12 205623393 JHXAYGBXXCDEBZ-UHFFFAOYSA-N 417.473 2.575 0 1 HFAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C#N)CC1 207225074 ZQNZGINXIFNSSP-UHFFFAOYSA-N 408.911 2.794 0 1 HFAF CO[C@@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261102383 GRGGMNIWCOHOKK-FHWLQOOXSA-N 417.550 2.637 0 1 HFAF CC(=O)Nc1ccc([C@]2(C(O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575150 BIEIIJMPQMVZQG-XXBNENTESA-N 421.405 2.518 0 1 HFAF CN[C@H](C)C(=O)Nc1ccc2c(n1)O[C@](C)(CC[C@H](C)N)C(=O)N2c1ccccc1 1772599740 DOHKHCRVTLBFJC-SMASLZHESA-N 411.506 2.571 0 1 HFAF NC(=O)N1CCCc2cc(-c3cncc(CNC(=O)c4ncccc4Cl)c3)cnc21 1772603408 RLSFXFJDXLWKEG-UHFFFAOYSA-N 422.876 2.953 0 1 HFAF C[C@H]1CN(C(=O)c2nsc3cc(N=c4[nH][nH]c5cccnc45)ccc23)C[C@@H](C)O1 1857578979 CLYLXPWSTOHYFP-TXEJJXNPSA-N 408.487 2.983 0 1 HFAF COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@@H]2NC(=O)c2cccnc2Oc2ccccc2)cc1 2356340862 ZLSIGFPKBFZCQU-KJJMTIBFSA-N 420.465 2.890 0 1 HFAF COc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3nc4ccccc4n3C)n2)cc1 15674726 PJYGJVOSKKSQAF-BEFAXECRSA-N 405.458 2.940 0 1 HFAF biogenic O=C1N[C@@H](N2CCCC2)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@H]2c1ccccc1 26954759 JLFMFPCYQYWJTB-NNWRFLSQSA-N 400.482 2.562 0 1 HFAF COc1ccc(NC(=O)C[S@](=O)CC(=O)Nc2ccccc2-n2cccc2)cc1 39982030 OSZICQJXXVMYGA-GDLZYMKVSA-N 411.483 2.812 0 1 HFAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CCNCC1 73222637 MHOYBIASCBCISB-UHFFFAOYSA-N 416.478 2.564 0 1 HFAF CC(C)[C@@H]1Cn2c(c(NCc3ccccc3F)c(=O)n(Cc3ccncc3)c2=O)N1 82206241 CWJFHOQODDUAML-SFHVURJKSA-N 409.465 2.655 0 1 HFAF CCCCCCNC(=O)CC(=O)N[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169325673 VWZYGNQGQIOGPD-FYPXXJRHSA-N 408.539 2.936 0 1 HFAF COC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1C(=O)NC1CCCCC1 205525253 SXRGCBKZESAOLZ-LSDHHAIUSA-N 410.264 2.690 0 1 HFAF COc1ccc(C(=O)N2CCN(CCOc3cc(OC)cc(OC)c3)CC2)cc1 205777811 JNNZQNRYJORKBN-UHFFFAOYSA-N 400.475 2.549 0 1 HFAF CC1(C)COc2c(-c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)cccc21 586911244 FZWJUMBMZAYGJZ-UHFFFAOYSA-N 420.513 2.650 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587397470 AUHGOJCEXAQBRF-RPWDQDSNSA-N 416.474 2.852 0 1 HFAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(CC2CCN(Cc3ccc(F)cc3)CC2)c1O 587946730 MOUKXQMSHMQSQF-QGZVFWFLSA-N 420.437 2.594 0 1 HFAF COC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccccc4)CC3)c(C)cc2c1=O 1772570952 QSUZXQPGKLVDBU-UHFFFAOYSA-N 405.498 2.941 0 1 HFAF O=C(NC[C@@H]1Cn2c(-c3ccc4c(c3)OCCO4)cnc2CO1)c1ccc(F)cc1 2356299532 KIFVZAQHCWXTDF-QGZVFWFLSA-N 409.417 2.789 0 1 HFAF COc1cc([C@H]2Oc3c(OC)cc(C=CCO)cc3[C@H]2CO)cc(OC)c1OC 2356375590 DKHAWRPWAKXFNA-OXQOHEQNSA-N 402.443 2.936 0 1 HFAF CCCCN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131404 MWWCQQFVBFOVTL-SFHVURJKSA-N 404.536 2.639 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc3ccccc3c2)C1 61907603 QXGJZPVBHKRNMG-NRFANRHFSA-N 402.516 2.938 0 3 HFAF O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@H](O)Cc2cccc(F)c2)cc1 28962091 XZXVFMOGPSLDSM-FQEVSTJZSA-N 400.450 2.509 0 1 HFAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1coc2ccc(Br)cc2c1=O 71333861 WMEFWELWPGJMRA-CQSZACIVSA-N 423.288 2.911 0 1 HFAF NCCCNCCNC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72178681 HWTJCQFESOMBLA-AWEZNQCLSA-N 424.389 2.834 0 1 HFAF O=S(=O)(c1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21 95878788 PXTOKMABBRVFCH-FHLIZLRMSA-N 423.332 2.987 0 1 HFAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](Oc4ncc(F)cc4F)C1)[C@@H](C3)C2 142410745 PZDSCMKUHJRCQB-LPUIGULISA-N 421.444 2.630 0 1 HFAF CNC(=O)[C@@H]1CCN(C(=O)c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)C1 144756905 MEFHTLOKAFQSJM-XCLFUZPHSA-N 404.388 2.673 0 1 HFAF NC(=O)COc1cc(-c2cncnc2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144820179 WAWMLXCIXKQNGE-IBGZPJMESA-N 401.344 2.786 0 1 HFAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc(OCc2nonc2C)c1 169715890 HKISFMGXOIVCQX-PKOBYXMFSA-N 413.430 2.751 0 1 HFAF Cc1cccc(OC(=O)N2CC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)c1 205500213 INFRTEDKLIQGEK-UHFFFAOYSA-N 411.487 2.812 0 1 HFAF CN(C)c1ccc(C2=NOC[C@@]2(C)C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 769672 JTTLUJMCNZWSEU-KSFYIVLOSA-N 416.522 2.619 0 1 HFAF CC(C)CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5 3784932 YJTNXFHSPVCTSU-NEWSRXKRSA-N 406.548 2.785 0 1 HFAF O=C(Cn1ccnc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1 12316926 NFYZVGCHUNEBMC-DEOSSOPVSA-N 422.573 2.770 0 1 HFAF CN(C)c1nc(NCc2cccc(I)c2)c2ncn(C)c2n1 12405863 XBNTWQABLLKTFL-UHFFFAOYSA-N 408.247 2.646 0 1 HFAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@@H]3C[C@@H]2OC(=O)c2cccc(C)c2)cc1 13830796 RBNLTZJFDWGQEM-PCCBWWKXSA-N 413.495 2.945 0 1 HFAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(C)o1)C2 28262169 CLDWQHFQSBGYIJ-AKTHWYGWSA-N 421.497 2.775 0 1 HFAF CCCCOC(=O)COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085530 QATSANQFQLFSLU-CQSZACIVSA-N 406.460 2.894 0 1 HFAF CCN(C)C(=O)c1cnc(NCCCOC)nc1-c1cc(OC)c(OC)c(OC)c1 82144721 ZVQDRINDYDKASK-UHFFFAOYSA-N 418.494 2.710 0 1 HFAF C[C@@H]1CCC/C=C/[C@@H]2O[C@@H](C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O 82156360 CTOADWSMRKKIPA-DFHMHTEDSA-N 418.530 2.903 0 1 HFAF CN1C(=O)N(c2ncc(Cl)cn2)C[C@H]1C(=O)NCc1ccc(Cl)cc1Cl 95565114 YTCBHHQFQKHTQP-ZDUSSCGKSA-N 414.680 2.994 0 1 HFAF O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1 96269613 AZANZJSFBFVLEM-UHFFFAOYSA-N 407.499 2.802 0 1 HFAF CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(O)cccc32)C(=O)N1Cc1ccccc1 100424954 YNGDNBBVPZKQRT-SFHVURJKSA-N 412.467 2.763 0 1 HFAF CN(C)CCCN1C(=O)C(=O)[C@@H](C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 110928148 PCDGLMUISJASFP-WOJBJXKFSA-N 405.454 2.731 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(C)c4-n4cccn4)C[C@@H]32)n1 116827061 FXJOBYDZYVFQIS-ICSRJNTNSA-N 402.502 2.938 0 1 HFAF COc1ccc(C[C@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1C(=O)O 473119708 BJVDWQZPVVKZEI-LBPRGKRZSA-N 402.399 2.853 0 1 HFAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586962145 BKXPFDXCIRWNKD-CQSZACIVSA-N 407.521 2.861 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](CNC(=O)C(=O)OCC)(c1ccccc1)CC2=O 587470466 OAZYABCYIPXQLR-QHCPKHFHSA-N 411.454 2.885 0 1 HFAF COc1cc2c(cc1F)[C@]1(C(=O)N2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962662637 ITBDLVDMXFROCX-PKTZIBPZSA-N 421.428 2.677 0 1 HFAF Cn1ncc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)n1 963452664 YNGDSTQWADUVHS-AZUAARDMSA-N 401.426 2.538 0 1 HFAF C[C@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(N)cn2)c1F)C1CC1 1772572355 WRJZLGOXOWXTII-GIGQVBGESA-N 404.873 2.992 0 1 HFAF COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1 1857569578 PYMMLRQNCFARGC-UHFFFAOYSA-N 400.909 2.515 0 1 HFAF COc1ccc(N2C(=O)c3ccccc3NC(=O)[C@@H]2C(=O)NCc2ccco2)cc1 95598984 PGDBVOCRFBYOBB-IBGZPJMESA-N 405.410 2.572 0 3 HFAF CCOc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NC[C@@H](O)CO)cc1 775413 FHMMTADEPZZJJL-CQSZACIVSA-N 400.406 2.629 0 1 HFAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1OC 4040765 KXNBVWUFFQHCIZ-ZNLUXHQJSA-N 411.502 2.740 0 1 HFAF Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(F)c2)c1 13444429 GDPHNLIBJUAUNC-UHFFFAOYSA-N 413.190 2.981 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@]2(=O)OCc3ccccc3O2)C[C@H]1F 29345026 RGTPCJQKGORYNJ-FAVZJVSPSA-N 421.325 2.768 0 1 HFAF CCOCCn1nc(C)c2nc(N3CCC(CN)CC3)nc(Nc3cc(C)ccn3)c21 49116140 QSMJBOPKROGBBY-UHFFFAOYSA-N 424.553 2.793 0 1 HFAF CN1[C@@H](c2ccc(C(=N)N)cc2)[C@@H]2CN(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2C1(C)C 70718774 IAOLMNGSIHITNM-UIFIKXQLSA-N 420.513 2.739 0 1 HFAF O=C([C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1)N1CCCNCC1 82085314 PPYLXBIHOCVQCM-QGZVFWFLSA-N 418.950 2.890 0 1 HFAF CCC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95703266 DIIVGMLIUBILTK-TWOQFEAHSA-N 415.534 2.737 0 1 HFAF CC(C)(C)OCC(=O)N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1 96168548 GWIYJKVZURDDBQ-OCCSQVGLSA-N 415.412 2.899 0 1 HFAF CC[C@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1cnn(C)c1 96272668 XNXPWGGHJWESTI-ZDUSSCGKSA-N 421.490 2.617 0 1 HFAF O=C(CCO)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636792 BPFGFGLDOUYCTA-KDURUIRLSA-N 401.551 2.677 0 1 HFAF O=C1CC[C@@H](COc2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)N1CCO 143275464 HCGUWSCVWHBWFH-RNODOKPDSA-N 407.388 2.827 0 1 HFAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCNCC2=O)cc1 144133713 KSZKHAJWBULFPL-AATRIKPKSA-N 403.530 2.944 0 1 HFAF Cn1c(CC(=O)N2CCc3c(Cl)cccc32)nc(N2CCOCC2)cc1=S 147094094 UTQNZKWYKSSHDF-UHFFFAOYSA-N 404.923 2.771 0 1 HFAF O=S(=O)(CC1CC1)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1 168788041 HBJWGPOVAOVPGD-HNNXBMFYSA-N 412.519 2.636 0 1 HFAF C[C@@H]1CCC/C=C\[C@@H]2O[C@H](C[C@@H](O)C/C=C/C=C/[C@@H](O)C/C=C\C=C/C(=O)O1)[C@H]2O 169356694 YWWAYEWLZVNRNN-PZNPRNESSA-N 418.530 2.903 0 1 HFAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1c1ccccc1OCc1nonc1C 169715872 NBDCIIAGJIYDFO-IEBWSBKVSA-N 413.430 2.751 0 1 HFAF O=C(Nc1ccc(N2CCCCC2)cc1)[C@@H]1C(=O)N[C@@H](CCc2ccccc2)C1=O 169727253 LGNMJXRHUNBAQU-LEWJYISDSA-N 405.498 2.932 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ccnc(C)c3)c(=O)n(C)n2)nc1 218513605 SKUZSEGWZPNWEP-AEFFLSMTSA-N 407.474 2.682 0 1 HFAF CNC(=O)c1cc(Oc2ccc(NC(=O)N3CCN(C(C)(C)C)C3=O)nc2)ccn1 218603789 RUOYMBZKKMTSLG-UHFFFAOYSA-N 412.450 2.697 0 1 HFAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccnc(Br)c3[nH]2)cc1 586924911 CKJQCXTVFPKHFD-UHFFFAOYSA-N 408.277 2.939 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2NC(=O)C=C(C(F)(F)F)N2)N1 587718540 IRWXEHLDHUEROD-RILORBHGSA-N 408.193 2.655 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(O)c(C(N)=O)cc32)N1 587751872 ZMLJNNOWKPTWFO-AYLIAGHASA-N 420.282 2.902 0 1 HFAF CC[C@@]1(C)CC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C1=O 653730515 NKLOOOMMEBYWOS-IBGZPJMESA-N 412.317 2.817 0 1 HFAF CCn1c2c(c(=O)n(Cc3ccc(F)cc3)c1=O)CN(Cc1cccc(F)c1)CC2 1857595212 OUNBJSVPWHOGNZ-UHFFFAOYSA-N 411.452 2.915 0 1 HFAF CC(C)CCC[C@@H](C)CCNc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 1857601131 SGBVGJFUZWNMFP-OAHLLOKOSA-O 423.407 2.920 0 1 HFAF Cc1oc(-c2cc(F)ccc2F)nc1CN1CCC(C(=O)N2CCOCC2)CC1 12702151 TVZLJFDKQZEISE-UHFFFAOYSA-N 405.445 2.999 0 3 HFAF Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NC[C@H]4CCCO4)c(=O)n(C)c32)cc1 15936567 BJJKIOQCAPVCHK-LJQANCHMSA-N 422.529 2.877 0 3 HFAF Cc1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2C)N2CCN(C)CC2)cc1 22579249 USMHOIBRKGLWAA-HXUWFJFHSA-N 405.539 2.710 0 3 HFAF CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 4154009 AVUYUBMHRBUVQZ-IVZQSRNASA-N 417.506 2.952 0 1 HFAF COC(=O)c1c(Cl)ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4N(C)C3=O)cc12 13587922 YLWZZRRLQSIWPX-INIZCTEOSA-N 411.845 2.925 0 1 HFAF COc1cc2nc(N3CCC(OC[C@@H](O)c4ccccc4)CC3)nc(N)c2cc1OC 27560579 PIZXNXQJJKIILK-LJQANCHMSA-N 424.501 2.948 0 1 HFAF COC(=O)N1C[C@H](Oc2ccc(F)cc2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1 72178749 LDEGTNAWHNANQW-UXHICEINSA-N 419.497 2.501 0 1 HFAF NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 73223945 UMRZDMGZKKABKI-GOTSBHOMSA-N 418.541 2.962 0 1 HFAF C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(N)c4s3)CC2)O1 102235060 YBDYSYZWWSNWKM-VIFPVBQESA-N 401.410 2.989 0 1 HFAF CON(C)C(=O)C(=O)Nc1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 103236740 VEJQRFGTGZEBGN-UHFFFAOYSA-N 413.518 2.868 0 1 HFAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC[C@H](C)O)c2n1 207633900 CYTRCVJXFAZABO-ZDUSSCGKSA-N 405.462 2.970 0 1 HFAF Cn1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(C(F)(F)F)c1 587115716 YCCUIKMPXNLILP-UHFFFAOYSA-N 414.409 2.608 0 1 HFAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1cc(C)cc(N)c1O2 587394517 WUTWCDAUTVAKIR-YCRPNKLZSA-N 404.463 2.854 0 1 HFAF COC(=O)C[C@@]1(C(C)(OC)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587798406 ZWCJENZUDZJAEV-DYZYQPBXSA-N 404.276 2.890 0 1 HFAF NC1(CNc2cc(N3CCS(=O)(=O)c4ccccc4C3)cc3ccccc23)COC1 1857540773 KMKJXRRQUYSOAB-UHFFFAOYSA-N 423.538 2.773 0 1 HFAF COc1cc(C=C2C(=O)OC[C@@H]2[C@@H](O)c2ccc3c(c2)OCO3)cc(OC)c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c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12)N1CCC2(CC1)OCCO2 4077511 HRIFZMIRHKFBMZ-VXKWHMMOSA-N 418.493 2.889 0 3 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)NC[C@H]1C 95663888 OGRDIUCTTXYZOC-ZOCZFRKYSA-N 417.550 2.909 0 3 HFAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4204601 IDBFGBFDCKGSEX-IMFGXOCKSA-N 411.458 2.555 0 1 HFAF CC[C@@]1(COC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 26490767 LTZPHNCLUGSUGY-RBBKRZOGSA-N 412.442 2.885 0 1 HFAF O=C(O)CC[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCC2)C1 27203102 KVYAMGXZFZSPFH-MRXNPFEDSA-N 407.898 2.601 0 1 HFAF COc1cccc2ncc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)nc12 28969621 LKBLAWVFLPNMCI-UHFFFAOYSA-N 407.430 2.691 0 1 HFAF O=C(NCCCNCCCCNCCCNC(=O)c1ccccc1)c1ccccc1 38212534 JAHOTGNKQLAZRL-UHFFFAOYSA-N 410.562 2.586 0 1 HFAF CC[C@@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207628 ISTOMKPIJSGTGR-QGZVFWFLSA-N 410.449 2.719 0 1 HFAF Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@H](O)C3)ccc1=O 95555192 QXYRMVUWXFWUKP-KRWDZBQOSA-N 417.444 2.997 0 1 HFAF CCCNC(=O)N1CC2(CCN(C)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95664357 SRSIIBUOAXCEIZ-IBGZPJMESA-N 414.550 2.619 0 1 HFAF C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)NOCC(=O)O 103198167 KHGMCUUOLBTTGP-SNVBAGLBSA-N 400.309 2.792 0 1 HFAF Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@@H](C)CO)c2n1 142995623 CHHAVMUCQABXCB-ZDUSSCGKSA-N 400.914 2.760 0 1 HFAF COc1nccc2oc(-c3cnc4ccc(OCCC[S@@](C)(=N)=O)nn34)cc12 205072917 OWGOKZPGUVVMKC-NDEPHWFRSA-N 401.448 2.992 0 1 HFAF FC(F)Cn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1 216477532 ZHIKDHHAKGWUBZ-UHFFFAOYSA-N 424.459 2.744 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1 586960344 BBUMIIUVGPPDKJ-SNVBAGLBSA-N 422.536 2.525 0 1 HFAF COC(=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1 587024298 TWTPMVOZSFFWOM-UHFFFAOYSA-N 408.443 2.834 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn([C@H]3CCS(=O)(=O)C3)c1Cl)O2 587412230 YASQPBFFXQJWOI-NHYWBVRUSA-N 409.895 2.802 0 1 HFAF CCCc1c(O)ccc2c1O[C@H](c1c(Cl)nc(N)nc1N1CCOCC1)CC2=O 587461427 MRYIXMIAXFBBID-HNNXBMFYSA-N 418.881 2.913 0 1 HFAF CC1(C)CNC(=O)C[C@]2(C1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963141844 JUQWSJYFKLOOER-BLVKFPJESA-N 409.508 2.521 0 1 HFAF C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1 1857541311 PEQNCBDCOBJHSM-BTYIYWSLSA-N 422.533 2.567 0 1 HFAF COCC(=O)N(C)[C@H]1C[C@H]2c3cc(-c4ccccc4)ccc3CCN2C(=O)[C@H]1[C@H](C)O 61942420 KOXGOTGDWNUYKX-HCNFCUEQSA-N 422.525 2.654 0 3 HFAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCO)c(OC)c1 4310379 NYVPRBNYZHTCHG-MJGOQNOKSA-N 404.850 2.558 0 1 HFAF CCCN(CCC)c1nn2c(=O)c(C(=O)NCc3cccc(OC)c3)cnc2s1 8604032 GLJBTDIGHLIGMX-UHFFFAOYSA-N 415.519 2.716 0 1 HFAF O=C(O)c1cn(-c2ccc(F)cc2)c2c(F)c(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O 13650292 XRMLZWKZNNQKIP-AAEUAGOBSA-N 415.371 2.657 0 1 HFAF C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CC(=O)N(C)C)C1 29044247 VDENIUAQRVPTRW-BETUJISGSA-N 424.339 2.984 0 1 HFAF Cn1ncc(NCc2cccnc2)c1-c1nnc(Nc2ccc3c(c2)OCCO3)o1 49051281 JANBDSCPKHBVBN-UHFFFAOYSA-N 405.418 2.992 0 1 HFAF COc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1 84652605 OESNLUUWYQGKDB-UHFFFAOYSA-N 404.455 2.952 0 1 HFAF CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(F)cc4[nH]ccc34)n2)CC1 95583183 IGGYZSWYQFTWLO-UHFFFAOYSA-N 416.478 2.634 0 1 HFAF O=C(Nc1ccc(C(=O)N2CC[C@@]3(CCCCN3)C2)cc1)N1Cc2ccncc2C1 166701052 FYSCZZXHPGLQFY-QHCPKHFHSA-N 405.502 2.988 0 1 HFAF Cn1cc(Cl)c(-c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)n1 1772625989 JSQSVUPVTFQQLZ-CYBMUJFWSA-N 413.913 2.851 0 1 HFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCCCC1)c1ccc(Cl)cc1 2356298488 GNIAYAYIFPSXGD-ZHALLVOQSA-N 411.999 2.815 0 1 HFAF O=C([C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12)N1CCC2(CC1)OCCO2 4077510 HRIFZMIRHKFBMZ-FGZHOGPDSA-N 418.493 2.889 0 3 HFAF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O 5529860 QZVWLKDDMXSPIK-RGRLZIOBSA-N 424.559 2.795 0 1 HFAF biogenic COc1ccc(N2c3ccc(Cl)cc3S(=O)(=O)c3c(N)nc(N)nc32)cc1 40901400 BRMBJANHZBWVCJ-UHFFFAOYSA-N 403.851 2.919 0 1 HFAF CC(C)Cc1ccc([C@@H](C)C(=O)OCN2C(=O)[C@H](CC(C)C)N(C)S2(=O)=O)cc1 58592260 WKGGGZDAZZWCOX-APWZRJJASA-N 424.563 2.923 0 1 HFAF COc1ccccc1-c1ccc([C@@H]2[C@H](CO)N(C(=O)C3CC3)C23CN(C(C)=O)C3)cc1 95794771 YRGCGKCFLOIZKP-JTHBVZDNSA-N 420.509 2.660 0 1 HFAF Cc1cc(Cc2cccnc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1 96271787 HYBNRKVKHVLZGU-UHFFFAOYSA-N 413.275 2.939 0 1 HFAF Cc1cc(=O)n(C(=O)c2ccccc2)c(=O)n1[C@H]1C=C[C@H](OC(=O)c2ccccc2)C1 103300251 QBGKCZFPOUZZKD-PMACEKPBSA-N 416.433 2.734 0 1 HFAF COc1ccccc1N1CCN(CCCCOc2ccc3c(n2)NC(=O)CC3)CC1 113394324 DTVAIMZRGJKGPN-UHFFFAOYSA-N 410.518 2.956 0 1 HFAF Cc1ccc(S(N)(=O)=O)c(NS(=O)(=O)CCc2ccc(Cl)c(Cl)c2)c1 142071225 VPHGEEBCCMTGOT-UHFFFAOYSA-N 423.343 2.934 0 1 HFAF O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2nn3nnnc3c3ccccc23)CC1 169306827 IYBUIGBHVXHULC-JXMROGBWSA-N 419.876 2.688 0 1 HFAF COc1ccc([C@@H]2[C@@H](CO)OC(=O)N2c2ccc(N3CCOCC3)c(F)c2)cc1 169338409 WQALWMUIFAEGPZ-WOJBJXKFSA-N 402.422 2.730 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3C[C@H](N)CC[C@@H]3C)n2)n1 211050404 YBENUWLHUXAJFZ-DOTOQJQBSA-N 400.490 2.897 0 1 HFAF C[C@@H](O)CN1CCN(CC[S@](=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 224993733 PHGOEMMHIGVMIN-JWRCQZCYSA-N 422.541 2.801 0 1 HFAF CCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587427404 COUUGAHXKSVLKE-VVBPWWLESA-N 401.459 2.584 0 1 HFAF CCOC(=O)CNc1ncc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587754756 KYTJWJAHFHKLRB-DYZYQPBXSA-N 423.286 2.977 0 1 HFAF COc1ccc(-c2nc(NC(=O)[C@@H]3NNC(=O)[C@@H]4CCCC[C@H]43)sc2C)cc1 618012543 PHSHPBYHYFQVHC-BFYDXBDKSA-N 400.504 2.875 0 1 HFAF O=C1c2nnn(-c3cnccn3)c2CCN1Cc1cccc(C(F)(F)F)c1Cl 653803700 MBJZMFALJKMUMO-UHFFFAOYSA-N 408.771 2.928 0 1 HFAF Cc1c(O)ccc2c1[C@](CC1OCCO1)(c1c(F)cccc1F)N[C@H](C(=O)O)C2 963487794 DJLJKBKMIMCKEH-YCRPNKLZSA-N 405.397 2.584 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(C)c4)CC3)n2)c1 1772574654 HZQUVBGOTRETTJ-UHFFFAOYSA-N 403.490 2.610 0 1 HFAF O=C(O)c1cccc2nc(/C=C/c3cn4nccc(N5CCOCC5)c4n3)ccc12 1772636027 FGUJIGJVSPNWLG-SNAWJCMRSA-N 401.426 2.983 0 1 HFAF Cc1c(C(=O)N2CCC[C@](C)(C(=O)NS(=O)(=O)C3CC3)C2)oc2ccccc12 61908141 UWMIWOYOCCXZGO-FQEVSTJZSA-N 404.488 2.592 0 3 HFAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1 195398809 CVFRAPADPJHEKM-PPMYUTJDSA-N 423.532 2.781 0 3 HFAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccoc1 4211449 IVMXHRWYNFWPBO-NUJGCVRESA-N 401.850 2.810 0 1 HFAF CC[C@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1 13382857 DPHRQQLBEUIERE-HSZRJFAPSA-N 420.421 2.659 0 1 HFAF biogenic Cc1cc(COc2ccc(NC(=O)C[C@@H]3NC(=O)NC3=O)cc2)c2ccccc2n1 28898084 GHIFQOQBENAQBR-IBGZPJMESA-N 404.426 2.659 0 1 HFAF COc1ccc2c(c1)OCC[C@@H]2CN1CCC2(CC1)C(=O)NCN2c1ccccc1 36248139 LPSPHNRNDAXWOT-GOSISDBHSA-N 407.514 2.990 0 1 HFAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O 40764431 LSOINDCCNZYVMS-IRXDYDNUSA-N 418.490 2.547 0 1 HFAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@H]1CO 95903296 OPBBSHJETOYELU-IPELMVKDSA-N 407.486 2.552 0 1 HFAF C[C@H]1CCC[C@H](NC(=O)c2ccc(C/N=c3\c(N4CCCC4)c(O)c3=O)cc2)[C@@H]1C 102941439 STWMCHDWLKCUEX-NTZDKQIMSA-N 409.530 2.884 0 1 HFAF O=C1Nc2ccccc2[C@]12[C@@H]1CCCN1[C@@]1(C(=O)Nc3ccccc31)[C@@H]1CCCN12 169340462 MOIOYUABCCJQGW-NVXDSCFRSA-N 400.482 2.624 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1 195127608 ZWMSFNHMNBRVKZ-SMOSDQRPSA-N 415.921 2.591 0 1 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)C1 299874220 BADZWYIDIJPGEF-UNWVZKJWSA-N 420.513 2.581 0 1 HFAF COc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2cc1F 586945804 BTIQMGQSFZJEQD-CYBMUJFWSA-N 405.451 2.835 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CS(=O)(=O)Oc1ccccc12 587614438 SKWZEDGOMZKEFV-NQIIRXRSSA-N 410.403 2.972 0 1 HFAF COc1ccc(C2=NN(C(N)=S)[C@H](c3cc4ccc(C)cc4n4nnnc34)C2)cc1 1857594032 DYGBCJNPGWOHFA-IBGZPJMESA-N 417.498 2.989 0 1 HFAF CN1CCN(c2ccc(-c3cn4c(-c5ccc6c(c5)OCO6)cnc4cn3)cn2)CC1 1857608189 LMFHLEGMWTZNEL-UHFFFAOYSA-N 414.469 2.939 0 1 HFAF Cn1ccnc1CN1CC[C@](C)(O)[C@H](NC(=O)C2CCCC2)[C@@H]1c1cccs1 2356288345 BBDMFPBISXYYCL-ZVDOUQERSA-N 402.564 2.855 0 1 HFAF CC(C)(C)c1noc(-c2cc(Br)ccc2F)c1C(=O)NC[C@H](O)CO 776263 ZJOLVVUDFWTFHQ-JTQLQIEISA-N 415.259 2.624 0 1 HFAF CCOC(=O)C1CCN(C(=O)CC[C@@]2(Cc3ccc(C)cc3)CCC(=O)N2)CC1 14993213 LUHQZMZYINVISJ-HSZRJFAPSA-N 400.519 2.768 0 1 HFAF COc1ccc(C2=NO[C@@H](c3ccc(C)cc3)[C@@H]2S(=O)(=O)CC2=NCCO2)cc1 72116563 SELUZNWKCQOHIK-LEWJYISDSA-N 414.483 2.691 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)OCCN(C)C)cs1 82073605 RNJAWVWVCRZCRQ-QGZVFWFLSA-N 417.531 2.918 0 1 HFAF CC(=O)c1ccc([C@H]2C[C@@]34CN(C(=O)OC(C)(C)C)S(=O)(=O)[C@H]3C[C@@H]2O4)cc1 96904387 AKRMFIDIWOXTQA-NHAYFPRASA-N 407.488 2.853 0 1 HFAF O=C(c1cc2ncc(Br)cn2n1)N1CCc2ccc(Cl)nc2CC1 150209518 OPKPLRYJWROWIB-UHFFFAOYSA-N 406.671 2.781 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3C[C@@H]4C[C@@H](C3)O4)cc2OC)ncc1C(F)(F)F 169705172 GKWSOSXWATWHHJ-RYUDHWBXSA-N 423.395 2.903 0 1 HFAF O=C1c2cc(-c3cnc(N4CCCCC4)nc3)ccc2OCCN1Cc1ncccn1 206208868 FHINJRQEQOCAFV-UHFFFAOYSA-N 416.485 2.959 0 1 HFAF CC(C)C[C@@H]1C(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473198761 WEQIBKXPYLIORA-SLFFLAALSA-N 411.454 2.908 0 1 HFAF CNS(=O)(=O)c1cc(-c2nc3c(F)c(F)c(Br)cc3[nH]2)n(C)c1 586946938 GBASWGQVNWAHRN-UHFFFAOYSA-N 405.224 2.517 0 1 HFAF O=C(N[C@@H](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)O)OCc1ccccc1 587202361 HTDYNVJPSQXALS-ZDUSSCGKSA-N 419.340 2.807 0 1 HFAF O=C(N[C@@H](Cc1nc2ccc(Br)nc2[nH]1)C(=O)O)OCc1ccccc1 587203077 NFICFKGNROGONV-LBPRGKRZSA-N 419.235 2.643 0 1 HFAF COC(=O)[C@@]1(CN2C(=O)c3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587517662 RSWXJUBSMXJNHG-DEOSSOPVSA-N 419.433 2.739 0 1 HFAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)no1 621431128 OBODJMYLXZNZDD-QGZVFWFLSA-N 410.426 2.873 0 1 HFAF CCOc1ccc2c(c1)[C@@]1(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)C(=O)N2 962982970 XSYXYLGLSYDGOY-KUHUBIRLSA-N 408.788 2.812 0 1 HFAF N=c1[nH]c(C(=O)Nc2cc(-c3nc(CN4CCNCC4)cs3)ccc2Cl)co1 1857563367 YUTYOBTUGHDLLA-UHFFFAOYSA-N 418.910 2.522 0 1 HFAF COc1cc2c(c(OC)c1OC)N[C@@H]1CC[C@]34CCCN5CC[C@]21[C@@]53OC(=O)C4 2356529898 VWICKHXMCOAZGP-NSEXGNSCSA-N 400.475 2.667 0 1 HFAF COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1OC 13554846 YWQKIVSBEVCNDE-UHFFFAOYSA-N 419.445 2.966 0 1 HFAF COC(=O)c1sccc1S(=O)(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 40423033 OMHDHBZNTACWME-UHFFFAOYSA-N 420.390 2.701 0 1 HFAF CC(=O)Nc1cc(N2CCC[C@H]2COc2ccccn2)nc(-n2nc(C)cc2C)n1 40863664 MDXHAAVALMQUQH-KRWDZBQOSA-N 407.478 2.680 0 1 HFAF O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2 49050197 OQFIYWHZRVZQML-CQSZACIVSA-N 412.393 2.694 0 1 HFAF CC(C)CNc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](Cc1ccccc1)N2 82205237 HBRSKHRJMGDPFE-IBGZPJMESA-N 405.502 2.558 0 1 HFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95904562 CHRDAOUUFIVDBE-BRWVUGGUSA-N 415.317 2.548 0 1 HFAF Cc1ccc(OC[C@H](O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O)cc1 169317014 CLPPPZILJJDYFH-GOSISDBHSA-N 415.552 2.812 0 1 HFAF CO[C@H]1O[C@H]2CC[C@]13[C@@H](CC[C@H]1[C@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)C[C@@H](O)[C@]13O)C2 255224174 KVLUZGXMXYQHKD-DYGBPABMSA-N 418.530 2.566 0 1 HFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cncc(Br)c3[nH]2)s1 587023728 FYZQYTZAAOIPNM-UHFFFAOYSA-N 411.285 3.510 0 1 HFAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3c(O)nc(S)nc3[nH]2)cc1 587041038 UKPYMCYAOCWZGC-LLVKDONJSA-N 403.489 2.634 0 1 HFAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCc1nnnn1C 587439420 UEXANRULTUXQCN-QRQCRPRQSA-N 422.441 2.685 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C[C@H](N)C(=O)O)(c2ccccc2N)N1 587747773 RYCNVAVPNDVVBE-WBUIGNHESA-N 422.298 2.750 0 1 HFAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OC)N[C@@H](C)Cc1cc(Br)c(F)cc12 587810185 UBOKEGYCSUWVOC-NAYXMAOHSA-N 414.271 2.690 0 1 HFAF CCOC(=O)C1(C(=O)OCC)CC[C@@]2(C1)N[C@@H](C)Cc1c(OC)ccc(OC)c12 963641831 XVFLUJKHTZPJBY-FPTDNZKUSA-N 405.491 2.730 0 1 HFAF O=C(NCc1ccc2cc[nH]c2c1)N1CCc2cnc(NC3CCOCC3)nc2C1 1772621804 ZVIRPVIYFWQIGP-UHFFFAOYSA-N 406.490 2.817 0 1 HFAF CCc1nc(C)cn2nc(C3=CC(=O)N4C=C(C5CCNCC5)C=C(C)[C@@H]4N3)cc12 1857547882 IRGHULCTBPRHPM-HSZRJFAPSA-N 404.518 2.542 0 1 HFAF O=C(O)[C@H]1CCCN1c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)cn1 1857582287 GYQBZNNUGRZVCE-LJQANCHMSA-N 413.441 2.701 0 1 HFAF COc1ccc2c(Nc3ccc(NC(=O)CN4CCOCC4)cc3)cc(=O)oc2c1 1857586174 LRXJPYAJXDGMTL-UHFFFAOYSA-N 409.442 2.816 0 1 HFAF COC(=O)[C@@H](N)Cc1cn(-c2nc(Cl)nc(N3CCCCC3)n2)c2ccccc12 1911578237 FDJHAIWHVOSEBD-HNNXBMFYSA-N 414.897 2.502 0 1 HFAF CC1(C)OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2C[C@H]4C[C@@]23CC[C@@]4(O)C(=O)O)O1 2356325824 RKMRSQSFKYWOEK-PUQZWHOWSA-N 408.535 2.947 0 1 HFAF Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)C5CCC5)C4)nc2-3)c1 103959845 AJWWRTUODMAUPV-KRWDZBQOSA-N 420.517 2.637 0 3 HFAF OC[C@H](O)[C@@H](O)c1nn(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3nc12 1622948 JKZVIHCLEIAROD-WMLDXEAASA-N 405.241 2.662 0 1 HFAF CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82208410 ROOJTLSASZDNMQ-SLFFLAALSA-N 420.550 2.983 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(C(=O)NC(C)C)CC1 95867498 GPILBLPXWOLSJY-IBGZPJMESA-N 414.550 2.617 0 1 HFAF CCOC(=O)N1C(=O)C2(CCCCC2)N(c2cccc(S(C)(=O)=O)c2)C1=S 95872340 ZVLHGJUELOMDFC-UHFFFAOYSA-N 410.517 2.883 0 1 HFAF O=C(c1cccnc1Nc1nc2ccc(Cl)cc2s1)N1CCN(CCO)CC1 103287685 BJRJQKXFYWVDTK-UHFFFAOYSA-N 417.922 2.838 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1 169337789 CVFRAPADPJHEKM-LAAXVVMPSA-N 423.532 2.781 0 1 HFAF N#CC1(NC(=O)[C@@H]2Cc3ccc(cc3)OC/C=C/COc3cccc(c3)C(=O)N2)CC1 205108720 RXQCFGGWOOHRGG-BTFLMBNSSA-N 417.465 2.527 0 1 HFAF CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5OC(C)=O)N3[C@@H]1OC(C)=O 299873057 GSRQQKLTXCUIFV-AWFGYIDSSA-N 410.514 2.696 0 1 HFAF COc1ccccc1N1CCN(CCCc2cn(-c3ccn4nccc4c3)nn2)CC1 473118012 JYBLRFDZVBZKOY-UHFFFAOYSA-N 417.517 2.678 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(C(=O)O)c(F)cc2[nH]1 586965449 XCZXSJJIENMXQH-UHFFFAOYSA-N 415.454 2.857 0 1 HFAF CCn1cc(Br)c(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)n1 587000318 LOWJAILCWUPJIS-UHFFFAOYSA-N 404.312 2.965 0 1 HFAF CCOC(=O)C1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351033 STJHWGKTTNCMRM-QGZVFWFLSA-N 402.374 2.755 0 1 HFAF CCOC(=O)[C@H](F)[C@@]1(C(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723214 VQSQYQCFPKNTKD-UNLTUULFSA-N 420.250 2.782 0 1 HFAF COc1cc2[nH]c(C(=O)O)c([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c2cc1OC 962902832 VSERWTSSAXYCJT-KBXCAEBGSA-N 414.389 2.711 0 1 HFAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cccc(-c4ccsc4)c3)N2C(=O)[C@@H]2CCCN12 963220058 KZGMYIRKPLAVRC-CMKODMSKSA-N 404.495 2.986 0 1 HFAF Cn1ncc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)n1 963452665 YNGDSTQWADUVHS-ICSRJNTNSA-N 401.426 2.538 0 1 HFAF COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(Cl)cc1 1772576651 LEJGYDBRAZAJPJ-UHFFFAOYSA-N 410.861 2.931 0 1 HFAF CN1C(=N)N[C@](C)(c2sc(-c3cncc(-c4ncco4)c3)cc2F)CS1(=O)=O 1772613635 BTJBTQGKHJJQHK-KRWDZBQOSA-N 421.479 2.619 0 1 HFAF CN1CC[C@@]23c4cc(O)ccc4C[C@H]1[C@]21CC[C@@H]2[C@H]3[C@@H](CN2C(=O)c2ccccc2)O1 1772625486 SFNHWRUBLKGHQX-IMJWMGCDSA-N 416.521 2.962 0 1 HFAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@@H](NC(=O)C3CC3)[C@@H]2c2ccccc2)cc1 2356289406 VFIXXVALOLNGDB-HFMPRLQTSA-N 408.498 2.928 0 1 HFAF COc1ccc(CCN2C(=O)CC[C@]2(C)c2nnnn2Cc2ccccc2)cc1OC 199214143 XTYBNIMZDWRTQW-HSZRJFAPSA-N 421.501 2.819 0 3 HFAF COc1ccc([C@@H]2Sc3ccccc3N(CC(=O)O)C(=O)[C@@H]2OC(C)=O)cc1 28218583 BQHXMECABFSGQH-MOPGFXCFSA-N 401.440 2.892 0 1 HFAF NCCCCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 29570041 ABASYXAEVFETDU-QFIPXVFZSA-N 422.529 2.903 0 1 HFAF CCOC(=O)c1cc(Br)cc(/N=C2\NC(=N)NC3(CCCCC3)N2)c1 95617480 CRUKVSPSRLLGQQ-UHFFFAOYSA-N 408.300 2.991 0 1 HFAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2nc(-c4ccccc4)ncc2C[C@]3(O)[C@@H]1C5 100840881 XUUWKSLSKQMXRE-MLHDVUGYSA-N 413.477 2.768 0 1 HFAF CC(C)CN(Cc1ccc(N2CC(C(N)=O)C2)cc1)S(=O)(=O)Cc1ccccc1 147263155 CEPJKOUFSNMSID-UHFFFAOYSA-N 415.559 2.596 0 1 HFAF COc1cc(C(=O)NN2CCN(Cc3c[nH]c4ccccc34)CC2)cc(OC)c1OC 169343984 MYYUMVOCRJWWIZ-UHFFFAOYSA-N 424.501 2.656 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC2CC2)ncc1Cl 169705131 SPLATFYDPMBBFF-UHFFFAOYSA-N 403.870 2.929 0 1 HFAF CCNC(=O)[C@H]1C[C@H]1c1n[nH]c2cc(NC(=O)N[C@H](COC)c3ccccc3)ncc12 261093251 DWUMRPOKMOAMGR-RVKKMQEKSA-N 422.489 2.707 0 1 HFAF Cc1nc(N)nc2c1cc(-c1ccc3c(c1)OCCO3)c(=O)n2[C@H]1CC[C@H](O)CC1 261123525 JWSHRTLBVPHIIM-SHTZXODSSA-N 408.458 2.596 0 1 HFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3ccc(F)cc32)CC1 261168351 SKBGYYCKJZNLPJ-SAABIXHNSA-N 413.559 2.501 0 1 HFAF CC(C)C[C@@H]1C(=O)N([C@@H](Cc2ccc(O)cc2)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473198764 WEQIBKXPYLIORA-UFYCRDLUSA-N 411.454 2.908 0 1 HFAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(Br)nc3[nH]2)cc1 586925803 JZHIEDOOOWTWKD-UHFFFAOYSA-N 408.277 2.939 0 1 HFAF FC1(F)Oc2cc3nc(-c4nccnc4I)[nH]c3cc2O1 587186886 YDZPYSUSRLKEMI-UHFFFAOYSA-N 402.098 2.946 0 1 HFAF COC(=O)C[C@]1(C(C)(OC)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587790662 HFBVLSPZRRSQDO-BTDLBPIBSA-N 404.276 2.890 0 1 HFAF CC(C)(C)c1cccc(-c2c(O)nc(N3CCOCC3)nc2N[C@@H]2CCCNC2)n1 1772655986 HBIKXAABRSPKCO-OAHLLOKOSA-N 412.538 2.542 0 1 HFAF Cc1nn(CCNCc2nc3ccccc3[nH]2)c(C)c1C(=O)NCc1ncccc1F 1857618772 MRBVSVMDYWBAOK-UHFFFAOYSA-N 421.480 2.630 0 1 HFAF CCOC(=O)N1CCN(C(=O)CNC(=O)C=C2c3ccccc3-c3ccccc32)CC1 1857768997 LUIABOODVZOIJF-UHFFFAOYSA-N 419.481 2.516 0 1 HFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCC3)[C@H](O)[C@@H]2[C@H]1C 2356321984 LJXAILDTKAXIEE-DYOAIXABSA-N 408.583 2.590 0 1 HFAF O[C@@H]1[C@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@H]1n1cc(-c2ccccc2)cn1 2356568917 GHELROMETDOKBO-OBKDMQGPSA-N 405.445 2.743 0 1 HFAF CCOC(=O)N1CCN(C(=O)c2cc(C)c3c(C)nn(-c4ccccc4)c3n2)CC1 4100766 GPVMZWQQKBLJDD-UHFFFAOYSA-N 407.474 2.952 0 3 HFAF CCOC(=O)C1=C(C)c2ccccc2N(S(=O)(=O)C(F)(F)F)[C@H]1C(=O)OCC 13814040 QRWJXHRRQAKUBT-CQSZACIVSA-N 421.393 2.625 0 3 HFAF CCN1CCN(C[C@H](O)COc2ccc(CN3CCCCCCC3)cc2OC)CC1 20539673 JAYOZXKFLHYZRU-QFIPXVFZSA-N 419.610 2.839 0 1 HFAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccccc4)CC3)[C@@H]1CO2 22930610 VUTLJDGDPMZCOA-CVDCTZTESA-N 423.513 2.633 0 1 HFAF CCCCc1ccc(Nc2nc(OC)c3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3n2)cc1 31870958 OTROSNUIYVJQDG-GVDBMIGSSA-N 413.478 2.562 0 1 HFAF COCC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 40533303 MGSKCMAFXTVVHJ-JLHGSKIFSA-N 414.527 2.743 0 1 HFAF O=C([C@@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CC1)N1CCCN(C2CCC2)CC1 49070232 YLBUKTCCOHHXIG-VXKWHMMOSA-N 401.526 2.897 0 1 HFAF CC[C@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)nn4C)[nH]c3C2=N1 72112075 NREAVSHWXOMIDU-AWEZNQCLSA-N 405.462 2.800 0 1 HFAF CCc1cc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)ccc1NC(=O)OC 73196695 LFMMJEQHURDJCD-QGZVFWFLSA-N 403.460 2.883 0 1 HFAF CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(S(C)(=O)=O)cc3)c2)cc1 84707652 NKISFEQKTBMSTH-UHFFFAOYSA-N 402.497 2.805 0 1 HFAF Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1cccc(F)c1 95920714 UERTXDNWFMBKLO-UHFFFAOYSA-N 407.452 2.508 0 1 HFAF in-vitro CSc1ccc(/C=C/S(=O)(=O)Nc2cccc(F)c2S(N)(=O)=O)cc1 148350633 JPFVUNRUSHOLFE-MDZDMXLPSA-N 402.494 2.608 0 1 HFAF CCNC(=O)Nc1nc2cc(-c3cncnc3)c(N(C)C[C@@H]3CCCO3)nc2s1 169340114 UPSJWYMDJZQLIT-ZDUSSCGKSA-N 413.507 2.905 0 1 HFAF CCOC(=O)[C@H]1C(C)=NC(SC(C)=O)=N[C@@H]1c1ccc(OC(C)=O)c(OC)c1 169687159 HGBPMSKCPDVISE-DLBZAZTESA-N 406.460 2.951 0 1 HFAF COC(=O)CCC=C=CC[C@@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 169692583 PTOJVMZPWPAXER-XFSWQVHOSA-N 400.471 2.603 0 1 HFAF COc1cc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)ccc1-c1cn[nH]c1 221698939 DKDXQPAZFXRKEP-NRFANRHFSA-N 406.486 2.889 0 1 HFAF CNS(=O)(=O)N1CCC(c2nc3ccc(OCc4ccccc4)cc3[nH]2)CC1 586954884 ANXNXXAVWZHWMS-UHFFFAOYSA-N 400.504 2.786 0 1 HFAF O=C(c1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2c1)N1CCN(CCO)CC1 587112318 HYUDMELZHAKWOQ-UHFFFAOYSA-N 418.419 2.999 0 1 HFAF O=S(=O)(NCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc(F)c(F)c1F 587134661 UGMJKWHBWWDNQV-UHFFFAOYSA-N 421.303 2.780 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(CCN1CCOCC1)CC2 587597112 UQRVQNQBZDQUHC-NRFANRHFSA-N 424.497 2.521 0 1 HFAF CC(=O)NCCNc1nc(-c2ccccn2)nc2c1CN(Cc1ccc(F)cc1)CC2 653845346 UDIXBLYBCJKBOV-UHFFFAOYSA-N 420.492 2.784 0 1 HFAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@@H](NC(N)=O)C4)cc3n2)cc1Cl 1857575457 XREJCHUBVUVZKF-GFCCVEGCSA-N 415.881 2.919 0 1 HFAF C[C@]1(O)CCN(Cc2cncnc2)[C@H](c2cccs2)[C@H]1NC(=O)C1CCCC1 2356288976 NNAASQKSUUNJPV-SBHAEUEKSA-N 400.548 2.911 0 1 HFAF C[C@]1(O)CCN(Cc2cncnc2)[C@@H](c2cccs2)[C@H]1NC(=O)C1CCCC1 2356288978 NNAASQKSUUNJPV-ZVDOUQERSA-N 400.548 2.911 0 1 HFAF O=C(Nc1ccccc1)N1C[C@H]2COCCN2C2(CN(Cc3ccccc3F)C2)C1 2356488716 XSTJMXAAKJUHGG-FQEVSTJZSA-N 410.493 2.629 0 1 HFAF O=C(Cn1cnc2c(NCc3ccccc3)ncnc21)NCc1nc2ccccc2[nH]1 61945255 FPTKTRAEWOAVTK-UHFFFAOYSA-N 412.457 2.631 0 3 HFAF CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC)c(Cn2nnc3ccccc32)c1 4144552 QTWVYWNTZQXCNU-FQEVSTJZSA-N 421.457 2.679 0 1 HFAF O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 4238899 MDPAQPYNOHNONP-UHFFFAOYSA-N 417.444 2.878 0 1 HFAF O=c1[nH]c2cnc(-n3cnc4ccc(C(F)(F)F)cc43)nc2n1C1CCOCC1 49112075 VVFYORVEGPBUFQ-UHFFFAOYSA-N 404.352 2.829 0 1 HFAF CC[C@]1(O)c2cc3n(c(=O)c2CO[C@H]1O[C@@H](C)COC)Cc1cc2ccccc2nc1-3 84687979 SRCZBHJLMOQBND-VCYFOLNLSA-N 422.481 2.931 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@H](CO)N3C(=O)CN(Cc4ccc(C(=O)OC)cc4)C[C@@H]23)cc1 95871383 OIICJFUHGYYGBQ-DIDHVQRPSA-N 420.509 2.677 0 1 HFAF COc1ccc(OC)c([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)[nH]c(=O)n3C)c1 104003102 OKNMLZKPDRYHGS-INIZCTEOSA-N 417.421 2.640 0 1 HFAF O=c1cc(N2CCOCC2)nc2n1CC[C@@H](C(F)(F)F)N2c1cc(F)cc(F)c1 144989825 XTBZCKNQFVGNFT-AWEZNQCLSA-N 416.350 2.831 0 1 HFAF in-vitro Cc1ccc(C(=O)[C@@H](C)OC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 169296726 PHFVBFGLQBLXIV-LSBWQDLDSA-N 407.466 2.553 0 1 HFAF Cc1nccn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707900 RYBRGBQLNNASRY-UHFFFAOYSA-N 403.446 2.782 0 1 HFAF CS(=O)(=O)N[C@@H]1CCCN(C(=O)N[C@H]2[C@H](c3ccccc3)[C@@H]2c2ccccc2)C1 299854842 ALZCGQNKCYLGMB-CGXNFDGLSA-N 413.543 2.659 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(OC(C)C)cc3[nH]2)[C@@H](C)O)cc1 586936202 OHFUGPGRABNQJV-YJYMSZOUSA-N 419.503 2.759 0 1 HFAF CCS(=O)(=O)c1ccc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1 587193668 DGTNQJNESRFNNZ-OAHLLOKOSA-N 410.540 2.874 0 1 HFAF Cc1c(C(=O)CSCCNC(=O)c2ccc(F)cc2)[n+](=O)c2ccccc2n1O 653823150 LDLBRDVZOTVWQK-UHFFFAOYSA-O 416.454 2.587 0 1 HFAF COc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3ccnc3)C2)cc1Br 653861702 DCBBRMLZPYQDDR-ZDUSSCGKSA-N 414.325 2.755 0 1 HFAF O=C1[C@H](c2cccc(O)c2)Oc2ccc(O)cc2[C@]12NCCc1nc3ccccn3c12 962984551 MYBAYTBWKPRDRC-XUZZJYLKSA-N 413.433 2.838 0 1 HFAF COc1ccc(NC(=O)CN2C(=O)CCn3nc(-c4cccn4C)cc32)cc1Cl 8609508 GPGHUZQMUHXFEH-UHFFFAOYSA-N 413.865 2.926 0 1 HFAF COc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)NCc3ccccn3)[C@@H]3C=C[C@H]2C3)c(OC)c1 13151243 LEZRGZQBGYDUTI-UFNANVBGSA-N 407.470 2.792 0 1 HFAF NS(=O)(=O)c1nc2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1 13835322 NGOWHFOEQRKCQX-UHFFFAOYSA-N 424.328 2.858 0 1 HFAF NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccccc1 27413495 IDOVYCQHBMRMGX-WMLDXEAASA-N 422.460 2.747 0 1 HFAF CCCCOC(=O)N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O 28756745 TVAXYPNXLWJUKU-MSOLQXFVSA-N 418.490 2.549 0 1 HFAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC)cn1 38225784 ZTHMSKAZMYITIW-KRWDZBQOSA-N 421.492 2.582 0 1 HFAF COc1ccc2c(=O)n3nc(Nc4cccc(N5CCN(C)CC5)c4)sc3nc2c1 72137752 YMSDFXYMQQRUTQ-UHFFFAOYSA-N 422.514 2.808 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82213139 RSYMPSJWQROMIJ-LOEHVPSISA-N 406.567 2.939 0 1 HFAF O=C(NCCCc1nc2nc(N3CCCC3)ccc2[nH]c1=O)OCc1ccccc1 82231475 ZZSAOYCXEYYUOD-UHFFFAOYSA-N 407.474 2.777 0 1 HFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(C)[nH]c3c2)c1F 96935522 HYIMLVNDPJGSTC-UHFFFAOYSA-N 409.418 2.949 0 1 HFAF O=C1NCCn2c(-c3ccc(OCc4cn(CCF)nn4)cc3)nc3cccc1c32 103270636 ZBSIHFKJTQNTMS-UHFFFAOYSA-N 406.421 2.587 0 1 HFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cc3ccccc3)nc21 143411085 XFAYZDLDIOLAFU-WIYYLYMNSA-N 422.573 2.605 0 1 HFAF C[C@@H](O)C[C@@H]1C/C=C/C=C/C=C\[C@@H](O)C[C@@H](O)C[C@@H](O)C/C=C\C=C/C=C\C(=O)O1 169293453 FYXXVPQBBFJUET-UMGUDPIHSA-N 418.530 2.663 0 1 HFAF Nc1cnc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCOCC3)cc2F)cn1 224728848 NGOPTVDMJXEFHU-UHFFFAOYSA-N 414.462 2.880 0 1 HFAF COc1cc(N)c(I)cc1-c1nc2cnc(Cl)[nH]c-2n1 587179749 JMPKUZCUKKNGCQ-UHFFFAOYSA-N 401.595 2.820 0 1 HFAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587201607 AABOTBWQSJKMLK-CQSZACIVSA-N 401.350 2.842 0 1 HFAF CCCn1cnc2c1c(=O)n(CCCCc1cc3c4c(cccc4n1)CC3)c(=O)n2C 587210781 HVEDOIPTMQVECB-UHFFFAOYSA-N 417.513 2.976 0 1 HFAF CN(C)C(=O)CN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338146 CMRRIDVRLIDZDR-NRFANRHFSA-N 412.461 2.813 0 1 HFAF CC[C@@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)CC(=O)c2cc(C)cc(N)c2O1 587408750 IMMLNNYXAJZKMM-FQEVSTJZSA-N 405.520 2.706 0 1 HFAF C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@H]1CC[C@@H]2O 587560428 HSTDXUXVZDBNNB-ICWAVMHESA-N 423.513 2.950 0 1 HFAF O=S(=O)(c1ccccc1)N1CCC(n2cc(-c3nc[nH]c4nccc3-4)cn2)CC1 1857569500 PUUSBOXZQOEWBU-UHFFFAOYSA-N 408.487 2.799 0 1 HFAF CC=C1CN2CC[C@@]34C(=Nc5ccc(OC)cc53)[C@H]2C[C@H]1[C@]4(COC(C)=O)C(=O)OC 2356413263 UPPMLIZCEVCCQA-FGFCVDQNSA-N 424.497 2.796 0 1 HFAF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43CO)[C@]1(O)CCC[C@H]2C1=CC(=O)OC1 2356674751 SPMVDTKQQAOBNQ-HVZVMQSSSA-N 404.547 2.967 0 1 HFAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=CC=C4CCCC(C)(C)C4)[C@@H]3[C@H]2[C@H]1OC(C)=O 2356684079 LJWUZALDGBNRAU-VQGUNAKRSA-N 420.458 2.762 0 1 HFAF COc1cccc(CN2CCO[C@H](CNC(=O)c3cc(Cl)c(N)cc3OC)C2)c1 27713371 MOWPEHCRELRGRK-MRXNPFEDSA-N 419.909 2.570 0 1 HFAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)O 28757335 LPXVVEDQPNJYOF-NUEKZKHPSA-N 411.545 2.659 0 1 HFAF CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OC(=S)c2ccccc2)[C@@H]1O 31905982 LSOPCVDIXDXVAS-JZCOGDJRSA-N 402.468 2.594 0 1 HFAF COc1ccc(NC(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2OC)cc1 49052109 OYGYUNBQAMADRM-KRWDZBQOSA-N 416.455 2.615 0 1 HFAF CCOC(=O)C1=C(CN2C[C@@H](C)C[C@H](C)C2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 54979067 JGJYVIGWLAJVFX-PJSUUKDQSA-N 415.490 2.564 0 1 HFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C 95732784 VRPITXDQEALDAT-CBGDNZLLSA-N 418.559 2.684 0 1 HFAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCCO)c1 96286474 OFEAPRLJSLGEFJ-UHFFFAOYSA-N 409.417 2.748 0 1 HFAF COc1ccc(Cc2nc3ccc(F)c(C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957042 PDXGXFQOVKIGSM-UHFFFAOYSA-N 419.478 2.631 0 1 HFAF C/C=C1/NNC(=O)C(c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)=C1CC 587924336 SKJHTHZXSNGAON-LHHJGKSTSA-N 404.517 2.883 0 1 HFAF C=CC(=O)N1CCC[C@@H](n2nc(CCCOc3ccccc3)c3c(N)ncnc32)C1 1857643110 LOMWAPSKWFGKHY-MRXNPFEDSA-N 406.490 2.770 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)c1cccc(F)c1 61928958 GDUDDNCICVXERT-GOSISDBHSA-N 410.854 2.589 0 3 HFAF C[C@H](Oc1ccccc1Cl)C(=O)NN1C(=O)CC(=O)N(c2ccccc2)C1=S 1863326 CJOACCOOSXUUFU-LBPRGKRZSA-N 417.874 2.689 0 1 HFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(C)=O)CC(C)(C)O2 2487213 MTZUWFRWZUMYQU-IEBWSBKVSA-N 406.523 2.675 0 1 HFAF CCc1c2c(nc3cc(F)c(OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 3795369 WMUGDSPKBICQKO-QHCPKHFHSA-N 424.428 2.790 0 1 HFAF COC[C@@H]1CCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1 3991481 YKCZVFYOXMAMHO-NSHDSACASA-N 420.267 2.585 0 1 HFAF COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCCOC(C)C)C3)n2)cc1 9431647 GIPAGVLYWWCPFU-QGZVFWFLSA-N 402.495 2.893 0 1 HFAF CSCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1 33893096 YGNORQHUIRLCPO-WMLDXEAASA-N 415.540 2.820 0 1 HFAF biogenic COc1cc2ncn(-c3cc(OC[C@H]4CCCO4)c(C(N)=O)s3)c2cc1OC 40576689 RNXPIGAWEIQILT-LLVKDONJSA-N 403.460 2.761 0 1 HFAF COc1cccc(NC(=O)N2CCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)c1 69058768 MYUGERKYVZVBND-QGZVFWFLSA-N 418.494 2.721 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CCN(C(=O)c2cccnc2)CC1 95793868 JHGHCHNPIYKJQQ-FQEVSTJZSA-N 420.513 2.724 0 1 HFAF COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1 95901942 BVQWYDMOVFWUGX-DOSUHQCWSA-N 412.442 2.888 0 1 HFAF Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1 98082940 GENRGYDCBUSSHT-UHFFFAOYSA-N 424.457 2.586 0 1 HFAF COc1ncc(Cl)c2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nn12 103193989 AWTOKBKNRPQEMA-UHFFFAOYSA-N 408.654 2.894 0 1 HFAF CNC(=O)c1csc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)n1 103241481 PDCACPNCQCDPLU-UHFFFAOYSA-N 403.483 2.701 0 1 HFAF N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCNC(=O)c2ccc(O)c3ncccc23)cc1 103252445 OMBZNTKMLFHSGX-MOPGFXCFSA-N 404.470 2.904 0 1 HFAF CC(C)Oc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)cn1 113678762 DWDJFKJCOUIPTR-IBGZPJMESA-N 423.395 2.503 0 1 HFAF COc1cc([N+](=O)[O-])cnc1Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1 145409119 MALBXUIZEBZONF-KRWDZBQOSA-N 411.340 2.729 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1CC[C@@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 261145723 NULXWPZWUYBRCG-IERDGZPVSA-N 411.469 2.561 0 1 HFAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(CCO)cc2[nH]1 586938186 VJEFCKCRLQXZIM-KRWDZBQOSA-N 405.545 2.870 0 1 HFAF COC(=O)[C@@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)OC(C)(C)C 587394732 ZQZHVPSYILSYKK-BTYIYWSLSA-N 404.463 2.854 0 1 HFAF O=S(=O)(CCc1ccc2c(O)nc(O)nc2n1)c1cc(Cl)ccc1Cl 587563227 PVMHKDPQOMATNT-UHFFFAOYSA-N 400.243 2.759 0 1 HFAF CCOC(=O)[C@@]1(c2csc(N)n2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587852651 MOTLDJIGDOSFKA-ZKANADHPSA-N 414.300 2.968 0 1 HFAF O=C(c1ccc2cc(Oc3ncc(C(F)(F)F)cn3)ccc2n1)N1CCNCC1 1772570068 LXKNJBPJHWTTRY-UHFFFAOYSA-N 403.364 2.881 0 1 HFAF CNCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1 1857538217 XIFIMCCPRGLLDK-UHFFFAOYSA-N 417.579 2.936 0 1 HFAF CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2 6893416 CYOAXMHWLUUBQI-UHFFFAOYSA-N 404.513 2.553 0 3 HFAF COc1ccc([C@@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4OC)nn32)cc1OC 13123698 XFZYLEBFQOGLTM-LJQANCHMSA-N 421.457 2.745 0 3 HFAF CN1C(SCC(=O)NCc2ccc3c(c2)OCO3)=NN/C1=C1/C=Nc2ccccc21 104007377 LBQGIBZFCPYMSF-HMMYKYKNSA-N 421.482 2.655 0 3 HFAF Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)C[C@@H]2C)c1 9405788 LMYHGVVWJBEUSE-SFHVURJKSA-N 420.517 2.771 0 1 HFAF Cc1cc(Br)ccc1C(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl 25964000 OKZQSFTUAACQQS-UHFFFAOYSA-N 420.650 2.876 0 1 HFAF CC(C)c1ccc(N2C(=O)N[C@@H]3CCN(S(=O)(=O)c4ccccc4)[C@H]3C2=O)cc1 36364018 YNSCASKZEHUURU-RTBURBONSA-N 413.499 2.698 0 1 HFAF biogenic O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)CCCN2CCOCC2)cc1 49053865 YLKFEWIJLPIXML-UHFFFAOYSA-N 403.504 2.827 0 1 HFAF CC(C)CS(=O)(=O)N1CCC(N[C@@H](c2cnccn2)c2ccc(F)cc2F)CC1 72103555 PXFWFLZSKXBBOT-HXUWFJFHSA-N 424.517 2.884 0 1 HFAF CCNc1nc(N(C)CCN(C)C(=O)c2ccncc2)nc2cc(OC)c(OC)cc12 82118226 ZOHQYHCTWKPCBH-UHFFFAOYSA-N 424.505 2.682 0 1 HFAF Nc1c(C(=O)N2CCOCC2)sc2nc(-c3cnccn3)cc(C(F)(F)F)c12 103241926 HHLIQTDNXRKSSM-UHFFFAOYSA-N 409.393 2.827 0 1 HFAF CN(C[C@@H]1CCCCN1C)C(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 168536717 NVXVGZVMLBZGOZ-IBGZPJMESA-N 408.546 2.796 0 1 HFAF NC(=O)c1ccc(-c2cc(-c3ccc(S(=O)(=O)NC4CC4)cc3)cnc2N)cc1 202111172 DVBAJRIEYPHKLQ-UHFFFAOYSA-N 408.483 2.537 0 1 HFAF CC(C)(NC(=O)C[C@H]1CC[C@H](c2ccc(-c3cncc(C(N)=O)n3)cc2)CC1)C(=O)O 261084871 CIJJTONMLUUZEV-SHTZXODSSA-N 424.501 2.886 0 1 HFAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCO2)[C@@H]1c1cccs1 299872725 UHFWWPXGJLNGRJ-XPGWFJOJSA-N 414.527 2.970 0 1 HFAF NCCCNC(=O)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1 473151600 QYDAWZSLDSYMIL-UHFFFAOYSA-N 405.302 2.999 0 1 HFAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3c(Br)ccnc3[nH]2)cc1 586926847 QXWFSZCAIREHRG-UHFFFAOYSA-N 408.277 2.939 0 1 HFAF CC1(C)O[C@@](C)([C@H]2CC3(CCN(S(=O)(=O)c4ccccc4)CC3)CO2)CC[C@@H]1O 618016789 FOPDADSASKSOLM-QKNQBKEWSA-N 423.575 2.955 0 1 HFAF COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc5nonc5c4)CC3)oc2c1 653707772 QDXLXNZHRZCDND-UHFFFAOYSA-N 422.441 2.669 0 1 HFAF CC=C(C)C(=O)OC[C@@](O)(COC(C)=O)c1ccc(COC(=O)[C@H](C)CC)cc1O 2356506053 ZTELBTFOOYVYJN-PEBXRYMYSA-N 422.474 2.742 0 1 HFAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C 13543356 UUHYILPJUKGJDI-QWXODPCNSA-N 420.477 2.653 0 1 HFAF CC(=O)OC[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2 14437688 ZSECDNBADLTTJC-QZTJIDSGSA-N 400.427 2.717 0 1 HFAF endogenous,in-man CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@H]2C[C@H]3CCCC[C@H]3N2C(=O)[C@@H]1C 28102975 AKUCMKAPHCGRFV-KTIPNOMGSA-N 412.530 2.941 0 1 HFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1)c1ccc(F)cc1 95676214 UXWKWPDPCRHNPI-ZCNNSNEGSA-N 406.498 2.551 0 1 HFAF O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO)c1ccccc1F 95905481 LXQZLSCKXROYOS-RBDMOPTHSA-N 424.476 2.813 0 1 HFAF COC(=O)C1=C(O)/C(=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)N=C1C 101848936 JPDWRHMWMXWVOI-MHWRWJLKSA-N 402.428 2.559 0 1 HFAF C[C@H]1COCCN1C(=O)c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccccc1-2 112940930 FBVLDJCCJMFZDI-HNNXBMFYSA-N 423.494 2.688 0 1 HFAF CCc1cccc(OC2CN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)C2)c1 118586366 BULNVPMYUNFWNA-UHFFFAOYSA-N 404.474 2.805 0 1 HFAF CO[C@@H](CCNC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O 147401959 KFQULEWLVTWOGD-SFHVURJKSA-N 421.409 2.824 0 1 HFAF C[C@@H]1C[C@@H](O)[C@H](Cl)C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 299811031 MQEXBOUTQRMRFJ-OASPWFOLSA-N 401.242 2.893 0 1 HFAF O=S(=O)(NCc1nc2ccnc(Cl)c2[nH]1)c1ccc(Br)s1 586943260 XRMMWJRMHRZSGY-UHFFFAOYSA-N 407.702 2.914 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587771806 DBXZYZUARVLHFN-JEOXALJRSA-N 421.266 2.893 0 1 HFAF CN1CCN(c2ccc3nnnc(Nc4cccc(OC(F)(F)F)c4)c3n2)CC1 653789007 YEYAMJSEWYHDOV-UHFFFAOYSA-N 405.384 2.814 0 1 HFAF COc1ccc(F)cc1[C@@]1(CCC(=O)O)NCCc2ccc(C(=O)N(C)C)cc21 962929252 HVFRSLIGAGYJLF-QFIPXVFZSA-N 400.450 2.790 0 1 HFAF CCOC(=O)C[C@]1(Cc2cccc(F)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963474957 XXZOKLDHDWHFDS-JTSKRJEESA-N 401.434 2.830 0 1 HFAF CCCCS(=O)(=O)c1cccc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963510347 PYNYLOKWFRCDTQ-AZUAARDMSA-N 403.500 2.963 0 1 HFAF CCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C3(O)CCC3)nc(CO)c12 1772577170 WZHWBNUTANCXKW-SFHVURJKSA-N 411.462 2.627 0 1 HFAF CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCN(C)CC5)c34)cnn2C)cc1 1772588542 BSKLKYWPVMNTEF-UHFFFAOYSA-N 416.533 2.745 0 1 HFAF COc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)cc1 1857534877 WEBCXHXBEZIIAN-UHFFFAOYSA-N 402.414 2.897 0 1 HFAF OC[C@@H]1[C@H](O)C[C@H](NCc2cccc(F)c2)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356611242 PMSABNKEWCLRAI-WZYRSQIMSA-N 407.489 2.973 0 1 HFAF COc1cc(CCCN2CCNC[C@H]2Cc2ccc(O)cc2)cc(OC)c1OC 61711161 JBVKMRKTQFHEFQ-LJQANCHMSA-N 400.519 2.867 0 3 HFAF C[C@H]1Cc2ccccc2N1C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(=N)N)cc1 13493922 FALYIDUHLHVLSL-KXBFYZLASA-N 402.498 2.901 0 1 HFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 27982757 QZUOXOWHWSRXKP-IBGZPJMESA-N 412.465 2.614 0 1 HFAF O=C1C(=O)N(C[C@H]2COc3ccccc3O2)c2ccc(I)cc21 28457572 CDKFEFPWJYFQEG-NSHDSACASA-N 421.190 2.661 0 1 HFAF CC[C@H](C)CNC(=O)c1cccc(-c2cccc(CNC[C@H]3CNCCCO3)c2)n1 45323625 PMFMKHDINNAZQZ-GHTZIAJQSA-N 410.562 2.993 0 1 HFAF COc1ccccc1C(=O)c1cnc(NC2CCN(c3nccs3)CC2)nc1N 72177020 AWBJJDIBNKVTHU-UHFFFAOYSA-N 410.503 2.836 0 1 HFAF COCCCOc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1 73198642 UKVMLTXQMPSCKH-FPOVZHCZSA-N 403.500 2.773 0 1 HFAF COc1cc2nc(N3CCC(C)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130063 MWPWDIPJATWNKP-MRXNPFEDSA-N 413.522 2.964 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO 82213542 AAUBVHMFGVIUPK-LOYCOBDFSA-N 402.535 2.545 0 1 HFAF O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1 84704930 BNPRQOXQGKPVTK-UHFFFAOYSA-N 424.476 2.921 0 1 HFAF COc1ccc2c(c1)[n+](=O)c(C(=O)CC(=O)C(=O)Nc1cccc(C)c1C)c(C)n2O 138360343 WFPVXXODKZANOE-UHFFFAOYSA-O 424.433 2.508 0 1 HFAF COC(=O)c1c(OC)cc(OC)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1 238766197 SFXRXRUYJICOET-UHFFFAOYSA-N 406.387 2.735 0 1 HFAF O=C(c1nc2scc(C3CC3)n2c1Cl)N1CCN([C@H]2CC[C@H](O)CC2)C(=O)C1 299850919 CXBPMNGRSRBYFS-JOCQHMNTSA-N 422.938 2.515 0 1 HFAF O=C(O)CNS(=O)(=O)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587532529 NTJJHLVFCHGFBR-LJQANCHMSA-N 415.467 2.635 0 1 HFAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cn(C)nc1C 587622846 IBYZEGNLFGYYAB-UHFFFAOYSA-N 416.235 2.866 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2NC(=O)C=C(C(F)(F)F)N2)N1 587718539 IRWXEHLDHUEROD-FBNFMHHOSA-N 408.193 2.655 0 1 HFAF COc1ccn2c(c1)nc1c2c(=O)n(C[Si](C)(C)C)c(=O)n1Cc1ccccc1 1772582279 ZHNYNBJRGLXCLN-UHFFFAOYSA-N 408.534 2.745 0 1 HFAF CC(C)(CCS(C)(=O)=O)N=c1nc(-c2ccncc2Cl)[nH]c2cnccc12 1857559329 AFXFAZIEIXCMAR-UHFFFAOYSA-N 405.911 2.787 0 1 HFAF Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@H]3NC(=O)CCN(C)C)cc2c1 1857629419 IVSKBLPKDGJOST-NZQKXSOJSA-N 404.514 2.940 0 1 HFAF CC(C)(C)c1nccc(C[C@@H]2[C@H](NCc3ccc(F)c(F)c3)C[C@H](O)[C@H]2CO)n1 2356322473 JMLWQPYHUFXZIA-FEHORTKBSA-N 405.489 2.743 0 1 HFAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2CN[C@@H]1CC[C@@H](O)C12CCCC2 2356387454 UANGJHFULMNWGH-BJISSWNHSA-N 422.569 2.833 0 1 HFAF COC(=O)[C@H]1CC2=C(CN1Cc1ccc(OC)cc1)N(Cc1ccc(OC)cc1)[CH]N2 2356871719 XBWDDAOQZRSKHK-JOCHJYFZSA-N 422.505 2.887 0 1 HFAF COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 36386505 UKBSXFMAYCHNNO-KTIHBUSBSA-N 422.456 2.786 0 3 HFAF Cc1oc(-c2cccs2)cc1C(=O)N1CC[C@](C)(C(=O)NS(=O)(=O)C2CC2)C1 61906891 SHQPTFABXWXWCE-IBGZPJMESA-N 422.528 2.777 0 3 HFAF O=C(CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1)N1CCCCCC1 100433835 YZAKFGWJGQGGBT-UHFFFAOYSA-N 401.467 2.694 0 3 HFAF CC(=O)c1ccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)Cc4cccs4)CCN3C2=O)cc1 3841249 KKWWUKZZMJDXGK-YJBOKZPZSA-N 411.483 2.609 0 1 HFAF biogenic NCC[C@H](N)C(=O)N1CCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 28827017 CMZGHUAWHDIMAC-OALUTQOASA-N 403.419 2.962 0 1 HFAF O=C(Cn1sc2ccccc2c1=O)NCc1cn(CCCc2ccccc2)nn1 73222866 IGUNZIHQHWZHNE-UHFFFAOYSA-N 407.499 2.604 0 1 HFAF CCCCOC(=O)COC(=O)CNC(=O)c1csc(-c2ccccc2OCC)n1 82072385 JLBUXHIYCCVWSZ-UHFFFAOYSA-N 420.487 2.825 0 1 HFAF C[C@H]1CC=C(Nc2cccc(I)c2)c2ncc(C(=O)O)c(=O)n21 101198646 MWFKPURYNJHORE-VIFPVBQESA-N 423.210 2.964 0 1 HFAF CC(=O)N1CCN(C(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1 224761351 XXYHSKQZGOTJKF-UHFFFAOYSA-N 419.460 2.836 0 1 HFAF NS(=O)(=O)c1ccc2nc(-n3cc(C(=O)O)c(-c4ccc(F)cc4)n3)sc2c1 299821686 LULLZYOTEFPUIL-UHFFFAOYSA-N 418.431 2.634 0 1 HFAF CCCS(=O)(=O)N1CCC(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CC1 586953140 PDSYGXICCMGFEO-UHFFFAOYSA-N 411.837 2.896 0 1 HFAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4ccc(N)nc4)[nH]c3c2)cc1 587254557 MUUSKJMUTDGZSO-UHFFFAOYSA-N 409.471 2.940 0 1 HFAF C[C@H]1CN(c2cccc([C@]3(C)c4ccsc4CCN3C(N)=O)c2)S(=O)(=O)C1 962695962 DRFBMYRSIMYJLO-ORAYPTAESA-N 405.545 2.734 0 1 HFAF Cn1c(N2CCC(C)(N)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c2c1=O 1857568402 MSUDNEADKNPNRJ-UHFFFAOYSA-N 407.305 2.948 0 1 HFAF COc1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCSCC2)cc1 2356737538 BFLCAQIGNXZBBA-LMMKCTJWSA-N 404.580 2.576 0 1 HFAF COc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C)cc3)CC2)cc1 1330034 CBGQJPNBESKLTF-UHFFFAOYSA-N 403.504 2.978 0 3 HFAF O=C(NCCCn1ccnc1)C1=CNN2C1=N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 104013319 FXBSDPWBHZJIOR-IRXDYDNUSA-N 418.423 2.568 0 3 HFAF O=C(NCc1c(F)cccc1F)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@H]13)O2 263590879 WYJZLRPZVQEAQV-NVJIOZQYSA-N 410.420 2.563 0 3 HFAF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=N/N=C(N)N)CC[C@]12O 14293396 DPQKJENVAJYKEE-LBILDAKZSA-N 402.583 2.937 0 1 HFAF CN(C)C(=O)C1(c2ccccc2)CCN(CCN2C(=O)COc3ccccc32)CC1 28826469 AEYWLHHXTQKUSX-UHFFFAOYSA-N 407.514 2.534 0 1 HFAF CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC[C@@H](O)Cc1ccccc1 29326977 IYRYTQPCNJFYCL-KRWDZBQOSA-N 419.953 2.976 0 1 HFAF CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 49072695 XFQXPLKWVDQXAD-SFHVURJKSA-N 416.493 2.796 0 1 HFAF in-vitro COc1ccc([C@H]2OC[C@]3(O)[C@H](c4ccc(OC)c(OC)c4)OC[C@H]23)cc1OC 58519741 MEIWPHMJWJAVIY-ZHHJKBAOSA-N 402.443 2.911 0 1 HFAF CCCCOC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(CC)n1 82069253 XJNLCONSCLQXFD-INIZCTEOSA-N 418.515 2.933 0 1 HFAF CCc1nc(C(=O)N2CCC[C@@H]2C(=O)NCc2cccc(OC)c2OC)cs1 82072837 FUJXUAFOLWOSNA-OAHLLOKOSA-N 403.504 2.644 0 1 HFAF Cc1ccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cn(C)cn3)cc2)cc1 100101342 HBJHPFPADRWSJA-XVAYZXCPSA-N 408.527 2.524 0 1 HFAF Cc1c2c(nn1CC(=O)Nc1ccc(F)cc1)-c1ccccc1S(=O)(=O)N2C 103196592 HQKCMIAMVQAQHA-UHFFFAOYSA-N 400.435 2.775 0 1 HFAF NC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2c1[nH]c1cc(N)ccc12 113202610 BEJXJZUQJRHXPB-UHFFFAOYSA-N 401.470 2.896 0 1 HFAF CNC(=O)[C@H]1CCCN1C(=O)c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144737710 UIGCYXNKBITBHJ-YLJYHZDGSA-N 404.388 2.816 0 1 HFAF O=C(NC[C@@H]1N=Cc2cncnc21)[C@@H](c1ccccc1)N1C(=O)C[C@@H]1c1ccccc1 169350501 NGFGSRCDWIVFJU-MIZPHKNDSA-N 411.465 2.781 0 1 HFAF CCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(F)cn3)cc2=O)c(C)c1 169711449 XDDYFIJQDJUFHC-UHFFFAOYSA-N 410.449 2.657 0 1 HFAF CC(=O)O[C@H]1C#CC=CC#CC[C@H]2C(=O)N(C(=O)NCc3cccc4ccccc34)[C@H]12 299808641 YYBFIBDYRICYTJ-VJBWXMMDSA-N 412.445 2.775 0 1 HFAF CCOC(=O)C[C@]1(c2ccc(OCC)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963492391 QMSKHTBFBUIPDN-WMZHIEFXSA-N 413.470 2.895 0 1 HFAF CN(C)C(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1 1772602197 OEHBLKFWGKSFLY-UHFFFAOYSA-N 400.485 2.958 0 1 HFAF CC1=C[C@H](CNC(=O)c2ccccn2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356467317 LWRQCGDPTNSDCL-PWRODBHTSA-N 412.578 2.830 0 1 HFAF COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NCc3cccnc3)CN(C)C(=O)C2)cc1 2356519447 BTBJNEBJFWORGQ-RTWAWAEBSA-N 424.545 2.513 0 1 HFAF Cc1nn(C)cc1CNC(=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12709440 XONFGNRMKSJSSO-HNNXBMFYSA-N 408.424 2.802 0 3 HFAF COc1cc(C[C@@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(C)=O)cc2c1OCO2 13379059 LGVCEIBVKNARBM-LEWJYISDSA-N 424.497 2.657 0 1 HFAF biogenic Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCO)CC(=O)N12 15954038 KLEGKGSMCSSIAI-OFNKIYASSA-N 403.482 2.544 0 1 HFAF biogenic COCCN(CCOC)[C@H](CCSC)C(=O)Oc1c(OC)cc(C)cc1OC 36080035 HNBMWFNHICZWIN-MRXNPFEDSA-N 415.552 2.634 0 1 HFAF CCNC(=O)NC[C@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nn1C 43525502 RSDJOOHCGFYFSW-RLLQIKCJSA-N 410.566 2.650 0 1 HFAF biogenic CSC[C@@H]1CC(=O)C=C2CC[C@@H]3[C@H]([C@@H](O)C[C@]4(C)[C@@H]3CC[C@]4(O)C(=O)O)[C@]21C 58486844 WDFBTFYNBPQGET-IOYKNPNGSA-N 408.560 2.894 0 1 HFAF O=C1C[C@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(c2ccc(F)cc2)CC1 64415676 KXXCDVMDGDHCCW-XMMPIXPASA-N 407.489 2.839 0 1 HFAF CC[C@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccccn3)nc2N1c1cnn(C)c1 96272666 LBJBUWVRDHIUEP-INIZCTEOSA-N 415.461 2.555 0 1 HFAF CCc1ccc(-n2c(SCC(=O)n3nc(N)cc3C)nc3nncc-3c2O)cc1 103976719 GPYDLXVSBSAELE-UHFFFAOYSA-N 409.475 2.555 0 1 HFAF c1cc(N2CCCNCC2)nc(-n2ncc3cnc(-c4cnn(CC5CC5)c4)cc32)c1 216477460 VWHVWERPKXPYFT-UHFFFAOYSA-N 414.517 2.889 0 1 HFAF O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cn1)c1cc2ccncc2s1 223399826 DMVQEJNDUIQRRK-UHFFFAOYSA-N 417.512 2.574 0 1 HFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)cc(Cl)c2[nH]1 586937583 GOAHCNVLPIHAAQ-SSDOTTSWSA-N 418.704 2.752 0 1 HFAF COC(=O)Cn1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)nn1 587345151 YNBAVFURSBCEOK-TZIWHRDSSA-N 411.389 2.570 0 1 HFAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1cc(C)cc(N)c1O2 587394516 WUTWCDAUTVAKIR-BTYIYWSLSA-N 404.463 2.854 0 1 HFAF COC(=O)[C@H]1CN(Cc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438061 MWJYUYSBNPEELD-KHCICDEESA-N 407.466 2.877 0 1 HFAF COC(=O)C(=O)C[C@]1(c2c(C)nn(C)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587516299 RKLOLAYUPRNEPP-QHCPKHFHSA-N 410.470 2.909 0 1 HFAF O=C(Cc1cc(O)nc(S)n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660794 GHMAXNZRGUVBMW-UHFFFAOYSA-N 408.414 2.870 0 1 HFAF CN[C@@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2)C1 1857601615 WCEZQWLUIBDYGT-MRXNPFEDSA-N 409.559 2.958 0 1 HFAF C[C@@H]1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O 2356440263 UKFJJQFTYRFTPB-JFSQKAHMSA-N 401.503 2.515 0 1 HFAF CC=C1CN2CC[C@]34c5ccc(OC)cc5N(C(C)=O)[C@@H]3[C@@H](COC(C)=O)[C@H]1C[C@@H]24 2356768434 NZEPPVOKCINCGE-LDIXRSFVSA-N 410.514 2.902 0 1 HFAF CCCCNC(=O)[C@@H](NC(=O)Cc1cc(OC)cc(OC)c1)C(=O)c1ccccc1 95602410 DWCDURQQLIISGR-NRFANRHFSA-N 412.486 2.530 0 3 HFAF COc1ccc(CN2C(=O)CC[C@]2(C)c2nnnn2Cc2ccccc2)cc1OC 199214013 WDGDNXMOSFEAOW-JOCHJYFZSA-N 407.474 2.776 0 3 HFAF CCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 4533692 ACXBYDRZQQFNCR-TZIWHRDSSA-N 410.518 2.625 0 1 HFAF CCOc1ccc2nc(N3CCCN(C4CCN(C(C)=O)CC4)CC3)nc(C)c2c1 12155200 PTMJHZZHJLCVHU-UHFFFAOYSA-N 411.550 2.860 0 1 HFAF C[C@H](CC(=O)NCC(=O)c1ccc2ccccc2c1)n1c2c(c(=O)[nH]c1=O)CCCC2 13860440 XYMUWEHPUPEGET-OAHLLOKOSA-N 419.481 2.519 0 1 HFAF NS(=O)(=O)c1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1 29043088 ORPLKVBNBJSMGV-UHFFFAOYSA-N 419.850 2.993 0 1 HFAF O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1C1CC1)N1CCCN(C2CCC2)CC1 49089424 YLBUKTCCOHHXIG-FCHUYYIVSA-N 401.526 2.897 0 1 HFAF COc1ccc([C@@H]2ON(C)[C@H](P(=O)(O)O)[C@H]2C(=O)c2ccccc2OC)cc1 71330674 IRJGEMVQGQEKMY-YTQUADARSA-N 407.359 2.625 0 1 HFAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)N4CCNCC4)cc3)co2)cc1 82069799 MSYHARWUCKRADI-UHFFFAOYSA-N 404.470 2.625 0 1 HFAF CC(C)(C)NC(=O)NCCN1CC[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1 95591062 KZZLPEDTXKFFBE-OAHLLOKOSA-N 401.338 2.895 0 1 HFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95904566 CHRDAOUUFIVDBE-GVDBMIGSSA-N 415.317 2.548 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)N(CC3CCCC3)[C@@H]21 100141490 CKTAPHPTFBJNFO-PVORMJKTSA-N 413.562 2.561 0 1 HFAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)CC1 104186597 SXPRMMUYDYEWLW-JTHBVZDNSA-N 406.530 2.532 0 1 HFAF Cc1cc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)C(=O)CN2 113192031 WVSLRWFLPGLENR-UHFFFAOYSA-N 419.489 2.812 0 1 HFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@H]4CN(C(=O)C5(O)CCC5)C[C@@H]4C3)nc21 144981021 FPFNPRKXLNULEV-IRXDYDNUSA-N 424.545 2.558 0 1 HFAF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1OC(=S)c1ccccc1 254143442 IKZDKHCUTFBVAG-BOQPXBONSA-N 402.468 2.594 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587039817 FZDWTSCYQWFRAB-WBVHZDCISA-N 402.545 2.760 0 1 HFAF NS(=O)(=O)c1cccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c12 587172258 DUSBLCDVOWKELC-UHFFFAOYSA-N 416.409 2.805 0 1 HFAF O=C(N[C@H](Cc1nc2c(Br)ccnc2[nH]1)C(=O)O)OCc1ccccc1 587204191 VQVPXSGGWRYSNS-GFCCVEGCSA-N 419.235 2.643 0 1 HFAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439131 UEQXEJAGFONZCO-DOQJBMMISA-N 417.458 2.611 0 1 HFAF CC(=O)Nc1ccc([C@@]2(C(O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587743880 QAAVRLFVUDBBQD-APBUJDDRSA-N 423.282 2.635 0 1 HFAF CCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O 653829513 OVSRFDPZSPSZOR-IBGZPJMESA-N 418.515 2.782 0 1 HFAF CN1C(=O)C[C@@H]2CN[C@@](C)([C@H]3C(=O)c4cccc5c4N(CCC5)C3=O)c3cccc1c32 963015456 BHSWUVZHUFYQFQ-DIUWLVJMSA-N 415.493 2.747 0 1 HFAF CCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(OC)c(OC)c3)cc2)C1=O 1772638740 ZELUCXHEYDYFPD-UHFFFAOYSA-N 406.460 2.733 0 1 HFAF O=C1CCc2c(cccc2N2CCN(C[C@H](O)CNc3ccccc3Cl)CC2)N1 1857560666 HHBNBSQMGNKDJE-MRXNPFEDSA-N 414.937 2.820 0 1 HFAF CNC(=O)[C@H](c1ccccc1)N1CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12 2356294903 SDNPWIAWXYDWFO-VXKWHMMOSA-N 404.514 2.778 0 1 HFAF CC(=O)O[C@H](CCc1ccccc1)C[C@H](O)C[C@@H](O)CC=C[C@H]1CC=CC(=O)O1 2356599520 COTKLINVGAXUGW-LNRXMEIDSA-N 402.487 2.871 0 1 HFAF COc1c(OC)c([S@](C)=S)c2c(c1N(C)C)CCS[C@]2(OC)C(C)=O 2356791291 INKHOLVHNFIWGJ-NSYGIPOTSA-N 403.591 2.516 0 1 HFAF CC(=O)O[C@@H]1C=C[C@@H]2C(=O)OC[C@]23CC[C@@H]2C(=O)O[C@H](c4ccoc4)C[C@]2(C)[C@@H]13 2356837776 LMVUISIHLLLLJJ-NMLNKKDVSA-N 400.427 2.961 0 1 HFAF C[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1 1484277 GSINULHJVFMBFZ-PXAZEXFGSA-N 407.850 2.511 0 1 HFAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCOCC4)cccc2-3)cc1 13492132 YADWBXSXYFLZKW-UHFFFAOYSA-N 418.453 2.567 0 1 HFAF COc1ccc(C(=O)NC2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1 14963969 GKHLQELQEMNVSS-FFYWTUKVSA-N 405.514 2.518 0 1 HFAF COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 34894645 KNDXGEBFIJOZPT-VIFPVBQESA-N 404.467 2.584 0 1 HFAF COCC(=O)Nc1ncncc1-c1noc([C@@H]2CCCN2Cc2cccs2)n1 35425613 DQVLANXGRCRKPH-AWEZNQCLSA-N 400.464 2.510 0 1 HFAF biogenic CSCCCNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 39379441 ODARYOASQVQDGA-OAQYLSRUSA-N 411.571 2.913 0 1 HFAF O=C(/N=c1\scc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1cc(=O)[nH]c(=O)[nH]1 40402978 NBDQTWMWXXCSBK-GFMRDNFCSA-N 424.869 2.977 0 1 HFAF COc1c(-c2cc3n(c2)CCN[C@@H]3C)c(F)cc2c1N(C1CC1)C[C@H](C(=O)O)C2=O 45258390 MCKOWOUXMHZMCH-ABAIWWIYSA-N 413.449 2.833 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)OCCN(C)C)cs1 82073607 RNJAWVWVCRZCRQ-KRWDZBQOSA-N 417.531 2.918 0 1 HFAF C[C@H]1CCCN(C(=O)C2CCC(C/N=c3/c(N4CCCCC4)c(O)c3=O)CC2)C1 101734979 AGNYCYSHNKOPFM-KVVRVZJRSA-N 401.551 2.584 0 1 HFAF C#CCN(Cc1ccccc1F)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140390479 FRGKQPCKPMBLEN-NRFANRHFSA-N 400.404 2.719 0 1 HFAF O=C1NN=C(c2ccc3nc(-c4ccc(CN5CCOCC5)cc4)oc3c2)[C@@H]2C[C@H]12 168968264 FROSMLBIOBZTDT-MSOLQXFVSA-N 402.454 2.797 0 1 HFAF CC[C@@H](O)c1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1 207191178 WSLFTXBMJFPNHV-GOSISDBHSA-N 418.505 2.608 0 1 HFAF C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cc(C(F)(F)F)ccc1F 218486867 BIKYEGRBLNIZIZ-VIFPVBQESA-N 424.333 2.941 0 1 HFAF Nc1nonc1[C@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978039 QNKFTQGJSGECSM-KPZWWZAWSA-N 424.766 2.613 0 1 HFAF Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 2356286546 DQYVRVHAVDWROX-WNRNVDISSA-N 415.433 2.570 0 1 HFAF COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccco4)[C@@H](O)CC[C@@H]32)O1 2356313093 POVQNFUCDHPURN-VSMZHHACSA-N 421.534 2.867 0 1 HFAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C 13802632 ASKBYBNQNYTQNX-VXKWHMMOSA-N 423.557 2.747 0 1 HFAF COc1cc(-c2oc3cc4c(c(OC)c3c(=O)c2OC)OCO4)cc2c1OCO2 15271650 XOQCFHSJZRFZEQ-UHFFFAOYSA-N 400.339 2.943 0 1 HFAF biogenic Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCO)[nH]c3ccc(Cl)cc23)c1 28117291 JOZFSPWNVMGCMA-UHFFFAOYSA-N 406.891 2.993 0 1 HFAF N[C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F 28707370 QYNMWKLBDNSYLS-OQPBUACISA-N 416.329 2.882 0 1 HFAF O=C1N[C@H](c2ccccc2)C2(CCN(C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)O1 28760674 WREWYPQXWXRSTM-JRGCBEDISA-N 410.470 2.503 0 1 HFAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(OC)c1c2C 53295040 FOYAECOGZQYBLV-HSZRJFAPSA-N 406.438 2.787 0 1 HFAF O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc21 66259632 SJCKFMSPBMBZSQ-UHFFFAOYSA-N 400.378 2.758 0 1 HFAF Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(F)cc1F)CC3 82196240 NIBJATNCMUJLHN-UHFFFAOYSA-N 410.380 2.998 0 1 HFAF O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1ccncc1)[C@H](c1ccccc1)CN2 82209055 GBKZCVKNWGGCHK-IBGZPJMESA-N 415.453 2.673 0 1 HFAF O=C(c1cccnc1Nc1nc2cc(Cl)ccc2s1)N1CCN(CCO)CC1 103287681 AKOCLNVVJFFNET-UHFFFAOYSA-N 417.922 2.838 0 1 HFAF COc1cc(N2CCC([C@H](O)Cn3nc(N)c4cccnc43)CC2)ccc1Cl 141144591 LKWBMIXPFYNIJQ-QGZVFWFLSA-N 401.898 2.953 0 1 HFAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CCC[C@H](CN)C1 144702905 VJXUXTWQBIILQL-CQSZACIVSA-N 423.496 2.631 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ccccc4Cl)nc23)N1 205047995 RMXYGCUARXCCKG-AUWJEWJLSA-N 409.837 2.881 0 1 HFAF COc1c(F)ccc(F)c1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587133022 OBDSBXYQMJBYJV-UHFFFAOYSA-N 409.414 2.538 0 1 HFAF COC(=O)[C@@]1(C)C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)OC(C)(C)C 587394452 VCMFXXFQRIMBNC-RTWAWAEBSA-N 404.463 2.854 0 1 HFAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434983 CRPOUYIBJFGEPD-SMASLZHESA-N 417.458 2.611 0 1 HFAF COC(=O)N1C[C@@H]2CC[C@]3(C[C@H]2C[C@H]1C(=O)O)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 587440985 CIKUKMISPZRCDD-ITYUNXAVSA-N 415.442 2.523 0 1 HFAF Nc1ccc(-c2cc(O)n(-c3nn(-c4ncccn4)cc3Br)c2O)cc1 587939546 JLAYVGMBTIFCRB-UHFFFAOYSA-N 413.235 2.876 0 1 HFAF C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3cnn(C4CC4)c3)cs2)CO1 1772604513 WXZKFRXDHNGWPE-KWFDTGPKSA-N 418.548 2.818 0 1 HFAF Nc1c2c(nc3c1[C@H](c1cccc(O)c1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2 1857647227 WHAINPZSBJNYNQ-NRFANRHFSA-N 412.449 2.665 0 1 HFAF CC(=O)O[C@H](CC=C[C@@H]1CC=CC(=O)O1)C[C@@H](O)C[C@@H](O)CCc1ccccc1 2356581343 SOKKATKOQDZRTL-FNAHDJPLSA-N 402.487 2.871 0 1 HFAF CCn1ccnc1CNC(=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12429828 GREGXHUAETYZBN-HNNXBMFYSA-N 408.424 2.977 0 3 HFAF CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2F)C1 3796409 QLHBFUQSCBWFAS-UHFFFAOYSA-N 421.350 2.783 0 1 HFAF Cc1cc(C(=O)NC[C@@H]2CCC3(CCN(Cc4cccc(F)c4F)CC3)O2)n(C)n1 11995722 KVLYRDOAAQTKIW-KRWDZBQOSA-N 418.488 2.950 0 1 HFAF COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccc(OC)c(OC)c1 16040647 JNABOFLGMOKHRB-GOSISDBHSA-N 411.458 2.769 0 1 HFAF biogenic O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1ccncc1)[C@@H](c1ccccc1)CN2 82209058 GBKZCVKNWGGCHK-LJQANCHMSA-N 415.453 2.673 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Br 95555601 CSRXXMNHPVLQFD-UHFFFAOYSA-N 422.283 2.505 0 1 HFAF COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2cccnc2)cc1 100108774 QAONANBUMFNFFS-JHDGKUDLSA-N 421.522 2.886 0 1 HFAF CC(C)(O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c(C2CCC2)n1 101584789 JRNJLMMFPDHAJY-RUOUXYFCSA-N 414.550 2.596 0 1 HFAF Cc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n(C)n1 169708024 MHNANXVYEHFUFK-UHFFFAOYSA-N 403.446 2.932 0 1 HFAF C[C@@H]1CN(c2cccc(-c3n[nH]c4cnc(-c5cnn(CCF)c5)cc34)n2)CCN1 205243389 NXUDAQNZZZTJRO-CQSZACIVSA-N 406.469 2.651 0 1 HFAF O=C(CCCc1cn[nH]n1)NC1CCN(C(=O)OCc2cc(F)cc(Cl)c2)CC1 217884085 BXRWUCMZUYTVLW-UHFFFAOYSA-N 423.876 2.837 0 1 HFAF COc1cc(OC)c2c(C)c(C)[nH]c2c1C(=O)C(=O)N1CCN(c2ccccn2)CC1 299864077 LVTONVJSYBFQAN-UHFFFAOYSA-N 422.485 2.728 0 1 HFAF O=C(O)c1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2cc1F 586947468 ZRKAQVBGFNEDNU-GFCCVEGCSA-N 419.434 2.525 0 1 HFAF COc1c(F)cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1F 587134636 SFZSQQVOFUKQQO-UHFFFAOYSA-N 409.414 2.538 0 1 HFAF O=C(N[C@H](Cc1nc2ccc(Br)nc2[nH]1)C(=O)O)OCc1ccccc1 587203076 NFICFKGNROGONV-GFCCVEGCSA-N 419.235 2.643 0 1 HFAF COC(=O)C(=O)C[C@]1(c2c(F)cccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424999 ZVTKKEXQMVAVES-GTJPDFRWSA-N 402.349 2.749 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCCNS(=O)(=O)C1CC1 587606406 HUYCXENUEBZWKW-SJLPKXTDSA-N 403.456 2.584 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2cccnc2)N1 587851375 WIATWEGTFISZOT-APPDUMDISA-N 413.312 2.806 0 1 HFAF COCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N1Cc2ccncc2C1 1772603202 HBGLDDVTSQIHSE-GOSISDBHSA-N 416.522 2.771 0 1 HFAF Cc1cc(C(=O)NCc2cccc(C(=O)NC[C@H]3CCCN3)c2)ccc1-c1cn[nH]c1 1772656060 UANOWIUKWGKWOC-OAQYLSRUSA-N 417.513 2.797 0 1 HFAF CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccc(C(N)=O)cc1OC 1857608548 PENFDVUMLLDOTA-UHFFFAOYSA-N 410.409 2.570 0 1 HFAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@H](c2ccccc2)[C@@H]1NC(=O)C1CC1 2356634640 JJPDXIYXPLHZMD-GPXNEJASSA-N 408.498 2.685 0 1 HFAF CC(C=CC(=O)N[C@@H](CCC(=O)O)C(=O)O)=C[C@H](C)C(=O)c1ccc(N(C)C)cc1 2356716444 MROXIWXRMZGHLJ-YJBOKZPZSA-N 416.474 2.508 0 1 HFAF Cc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCN(C)CC3)[C@H](O)[C@@H]1[C@H]2C 2356866577 WFVUWTNDBYLXCG-NGPZGDJHSA-N 405.608 2.915 0 1 HFAF O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N([C@@H](CO)Cc2ccccc2)CC1 13121804 LQCCERZMXFTXOL-LJQANCHMSA-N 420.431 2.984 0 3 HFAF NC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 13885187 MOAOPYCVZGJZBS-SECBINFHSA-N 413.371 2.978 0 1 HFAF CC(C)(CCN1C(=O)CC2(CCCC2)CC1=O)CN1CCN(c2ncccn2)CC1 29404120 CNIFISUXMKMCGE-UHFFFAOYSA-N 413.566 2.724 0 1 HFAF COCCC(=O)/N=c1\[nH]c(-c2ccc3nccnc3c2)c(-c2ccc(F)c(C)n2)[nH]1 40934286 SIJSCVJIJBPGEP-UHFFFAOYSA-N 406.421 2.926 0 1 HFAF Cc1ccc(C(=O)Cn2cc(Cn3nc(-c4ccccc4)c4c(N)ncnc43)nn2)cc1 66074409 UOINOEXGVIMYLU-UHFFFAOYSA-N 424.468 2.907 0 1 HFAF CC(C)(O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCC2)n1 95573263 JRNJLMMFPDHAJY-MNYHJNGOSA-N 414.550 2.596 0 1 HFAF O=C(NC1CCCCC1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1 103902597 GGNHMSXPSOOMJW-UHFFFAOYSA-N 401.551 2.940 0 1 HFAF Cc1ccnn1CCCNC(=O)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1 167162325 OVPUKKVAYAKXGC-UHFFFAOYSA-N 404.474 2.954 0 1 HFAF CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=CC[C@H]2c4occc4C(=O)C[C@](C)([C@@H]23)[C@]1(C)O 238743309 ZIVGMHCTDQKKGG-BVGNCCGWSA-N 400.427 2.532 0 1 HFAF COc1cc(OC)c2c(c1)OC(=O)[C@H]1[C@@H]2[C@@H]2c3c(OC)cc(OC)cc3OC(=O)[C@@H]12 238743473 AJGYEZXSFZCVBW-LWYYNNOASA-N 412.394 2.672 0 1 HFAF COC(=O)c1ccnc2[nH]c(C[C@H](NC(C)=O)c3ccc(Br)cc3)nc12 586984283 DUKIDDXDAFBJAG-AWEZNQCLSA-N 417.263 2.927 0 1 HFAF CN(C)C(=O)CN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338150 CMRRIDVRLIDZDR-OAQYLSRUSA-N 412.461 2.813 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1ccnn1CC)CC2=O 587482017 YQVBWLHAPPJBNT-NRFANRHFSA-N 400.431 2.554 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c(c(C(=O)O)nn3C)C2)N1 587765370 SYPWFBBFJSSPJO-YYSFKGJASA-N 408.271 2.938 0 1 HFAF CC(=O)c1ccc2c(c1)[C@](C)([C@@H]1COCCO1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636275 VWLYVWOMCXNKJV-NPPFBWRTSA-N 419.474 2.766 0 1 HFAF CC(C)(C)c1ccc(CN2C[C@@H](O)n3nc(C(=O)N4CCCCC4)cc3C2=O)cc1 1772613296 QDHYBRGJBUGCCE-HXUWFJFHSA-N 410.518 2.954 0 1 HFAF CC1CCN(C2CCN(S(=O)(=O)c3cncc(Br)c3)CC2)CC1 1857550770 GTIGXVYZBKLONR-UHFFFAOYSA-N 402.358 2.729 0 1 HFAF Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@@H]1CCNCC1(F)F 1911579655 TYSMGIMNOZHVGL-SECBINFHSA-N 415.326 2.784 0 1 HFAF COc1ccc(C(=O)O[C@@H]2[C@H](O)[C@](C)(O)CC[C@]3(O)[C@H](C(C)C)CC[C@@]23C)cc1 2356406809 HNTFTOLMZPFJLG-QISWPUJNSA-N 406.519 2.930 0 1 HFAF C[C@H](O)CC=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12 2356670257 GWQSYRUODDDVOT-DTLJLKTNSA-N 404.503 2.842 0 1 HFAF COc1c(N2CC[C@H](C(C)(C)N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 587543 JQYIUDCMGWTSFG-NSHDSACASA-N 403.454 2.746 0 1 HFAF CCCCO[C@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 4545992 MWXJPWOYAHGKPL-OTWHNJEPSA-N 400.475 2.529 0 1 HFAF Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1 4968739 GXCRYIFLQZDYHL-IBGZPJMESA-N 416.547 2.621 0 1 HFAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](C(=O)O)C(C)C)n1 28456880 OYBGRDJWIRSUBL-HXUWFJFHSA-N 414.458 2.970 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Cl)cc3O)ccc2F)(C(F)F)COC1 113657488 VLDQODACOIIKER-KRWDZBQOSA-N 414.771 2.680 0 1 HFAF COc1cc(C(=O)[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]2CO)cc(OC)c1OC 34105704 IHYABEGFQYPORI-VFCRVFHLSA-N 416.426 2.620 0 1 HFAF biogenic,in-vitro Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1 49070299 YPOOSHWMFUBQBB-AVRDEDQJSA-N 407.518 2.960 0 1 HFAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1 43120830 WJJPDKPQZZEXIW-GGAORHGYSA-N 410.470 2.989 0 1 HFAF O=C1CCc2cccnc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 84687607 PNQNPKIDRYQUHE-UHFFFAOYSA-N 405.502 2.731 0 1 HFAF CC(C)c1ccc(N2C(=O)N[C@H]3CCN(C(=O)COc4ccccc4)[C@H]3C2=O)cc1 25410545 JALWDCBKSUPKSF-PZJWPPBQSA-N 407.470 2.915 0 1 HFAF biogenic O=C1CN(Cc2ccc(F)cc2)C[C@H]2[C@@H](c3ccc(Br)cc3)[C@H](CO)N12 95866999 HBIHNORSJXROMV-CMKODMSKSA-N 419.294 2.759 0 1 HFAF CC(=O)O[C@H](C)[C@@H](C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)C/C=C2\C[C@H](OC2=O)[C@H]1C(C)C 238776146 RWUCPOWMFTVLIA-DLLLWWJHSA-N 410.507 2.791 0 1 HFAF O=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@H]1CO 95903305 OPBBSHJETOYELU-MNEFBYGVSA-N 407.486 2.552 0 1 HFAF O=C1N[C@H](c2ccccc2)C2(CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)O1 253636901 WREWYPQXWXRSTM-IOMROCGXSA-N 410.470 2.503 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2cnccc2c1 653790217 TVWWYPYVUIKPSO-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cnc(Cl)[nH]c-4n3)c2)o1 586923232 GVSKMJSVCIFMDR-UHFFFAOYSA-N 404.839 2.544 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1cnn(CC)c1)CC2=O 587476110 PEBQNUIQMCQMMB-NRFANRHFSA-N 400.431 2.554 0 1 HFAF CC(C)(C)OC(=O)N(Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1)C[C@@H]1CCCO1 587198129 YXKOMCJSWMWEPA-ZDUSSCGKSA-N 409.508 2.883 0 1 HFAF COC(=O)C[C@H]1C(=O)N(C2CC2)C=C[C@]12c1cccc(Br)c1CCN2C 963289919 RTONYHMUQTXKPT-JXFKEZNVSA-N 419.319 2.830 0 1 HFAF C[C@H](CN1CCOCC1)Nc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 1772630325 QRIMHQWUDXBZIY-HZPDHXFCSA-N 423.521 2.973 0 1 HFAF CNS(=O)(=O)c1cccc(-c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)c1 1772655911 UMABYUPVFLLEEC-UHFFFAOYSA-N 423.498 2.550 0 1 HFAF C[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)C1 11841274 WSXFRKLYUNYXGG-DFBJGRDBSA-N 419.525 2.970 0 1 HFAF C[C@@H](c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948197 DEBKZXMRQCNZLE-DCPHZVHLSA-N 419.522 2.726 0 1 HFAF O=C(NCCN1CCC(c2nc3ccccc3o2)CC1)[C@@H]1COc2ccccc2O1 169312189 BZVFQPWQPGERNH-NRFANRHFSA-N 407.470 2.963 0 1 HFAF CN1CCN(c2ccc(Nc3ncc(F)c(-c4cnn5c4CCCC5)n3)nc2)CC1 1857592683 YJBGQSYONUDUCN-UHFFFAOYSA-N 408.485 2.706 0 1 HFAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4296229 WDVSBEHOCOVREE-IEBWSBKVSA-N 406.841 2.696 0 1 HFAF COc1ccccc1[C@H]1CN(CCNC(=O)c2cnsn2)Cc2ccccc2O1 12029510 NIUOBTTURAJLJJ-HXUWFJFHSA-N 410.499 2.912 0 1 HFAF CCNC[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 13649694 QETFYFHDHQIYIL-JTQLQIEISA-N 422.888 2.845 0 1 HFAF C[C@]12C[C@H](N3CCOCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12 13762192 QCUJVCZDROGYRJ-PMBZPZLSSA-N 419.606 2.878 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1O)OC(C)(C)[C@@H](O)C2 14658568 GUFSUKYUTSPCQQ-INIZCTEOSA-N 400.383 2.660 0 1 HFAF biogenic Cn1nc2c(c1C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2 14948935 DXPLWSRNTJOVFI-GFCCVEGCSA-N 402.367 2.562 0 1 HFAF O=C(O)CCNC(=O)[C@@H](CCP(=O)(O)O)Cc1ccc(-c2ccccc2)cc1 27619591 WXGHTKLNULXPLS-SFHVURJKSA-N 405.387 2.671 0 1 HFAF CCOc1ccc2nc(SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc2c1 29217456 BUYFYGFWXARUCX-HFOBELJZSA-N 420.512 2.941 0 1 HFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4F)c3)nc2n(CCC)c1=O 35878945 IFKRZKUTYVNSLN-UHFFFAOYSA-N 410.453 2.757 0 1 HFAF COC(=O)[C@H](C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C 40918700 KLJPFMKXTKOOIM-SJCJKPOMSA-N 401.463 2.507 0 1 HFAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N)CC2 88260796 UKMNCAVNVBIFOX-FCHUYYIVSA-N 402.560 2.995 0 1 HFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95904559 CHRDAOUUFIVDBE-BBWFWOEESA-N 415.317 2.548 0 1 HFAF C[C@@H](CCC(N)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 141704823 JLKACFJRSJMYJN-SQQVJSAMSA-N 407.595 2.849 0 1 HFAF O=C(Nc1ccc(C(=O)N2CCO[C@]3(CCCNC3)C2)cc1)N1Cc2ccccc2C1 167125989 NNYQMZRRROXOSO-DEOSSOPVSA-N 420.513 2.829 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1 195435355 XVVQTXOUNBDUSY-ZIIYYELXSA-N 417.509 2.701 0 1 HFAF Cn1cc(Br)c(C(=O)c2c(CO)oc3cc(Br)cnc23)n1 587274041 RPYWTRKPQZPSHO-UHFFFAOYSA-N 415.041 2.810 0 1 HFAF Cc1c(-c2ccc3c(O)nc(O)nc3n2)nnn1Cc1ccc(Br)cc1 587366128 KDKSHJVJAWWGTD-UHFFFAOYSA-N 413.235 2.814 0 1 HFAF COC(=O)[C@H](C)[C@]1(c2cnccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589299 ULRDPFXOIXLZGX-KVYZTJHFSA-N 406.394 2.848 0 1 HFAF CC(C)c1nn(C)c2c1[C@@](c1c[nH]c(C(=O)NC[C@@H]3CCCO3)c1)(C1CC1)NCC2 962917010 KBSSCQFOIWYZCF-SBUREZEXSA-N 411.550 2.580 0 1 HFAF CNC(=O)c1ccc(C)c(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 1772645764 ISIYPJSWEABMJG-UHFFFAOYSA-N 408.437 2.690 0 1 HFAF O=C(CCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12 1857552233 RDMJFWMKLMQCCE-UHFFFAOYSA-N 411.439 2.504 0 1 HFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCCC3)[C@H](O)[C@H]2[C@H]1C 2356469933 HTVXSZNLZLEMDG-XWBDIEDOSA-N 408.583 2.590 0 1 HFAF C[C@@H]1C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Br)cc2NC1=O 8587881 DDVFFNMGMVANQJ-SECBINFHSA-N 424.276 2.777 0 3 HFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4053692 DDBZIIMKHMQMRL-SJBKTWHCSA-N 421.497 2.962 0 1 HFAF CN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCF)c2cnc(-c3ccccc3)nc21 40403649 QJZDLHWHIBNCJV-UHFFFAOYSA-N 419.460 2.888 0 1 HFAF COc1c(-c2cc3n(c2)C[C@@H](C)NC3)c(F)cc2c1N(C1CC1)C[C@H](C(=O)O)C2=O 45300926 DRWCTHHBIPDDQX-BZNIZROVSA-N 413.449 2.660 0 1 HFAF COc1ccc(-c2cc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cnc2N)cn1 95578705 OXIDYTIVZKKPRS-UHFFFAOYSA-N 403.486 2.789 0 1 HFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O3)cc1 95716840 DRYIZASVXTYFJQ-XFQAVAEZSA-N 413.518 2.539 0 1 HFAF CC(C)NC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95795341 ZXHLHOGBZBVYND-XGMIGXDPSA-N 419.525 2.946 0 1 HFAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1 95797766 OSLTYJWFBYQFEZ-WMTXJRDZSA-N 420.509 2.660 0 1 HFAF Cc1ccc(CN2C[C@@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccc(F)cc3)[C@@H]4C2=O)cc1 102128458 LMPNRSPIMFUXTJ-VMIIQTFKSA-N 406.457 2.733 0 1 HFAF O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12 114872121 RTKAOCMTYDQWLO-UHFFFAOYSA-N 423.299 2.879 0 1 HFAF CO[C@H]1CC[C@H](n2c(=O)c(-c3ccc(N(C)C)nc3)cc3c(C)nc(N)nc32)CC1 140050993 ZNNPMVFPQYQPKR-IYBDPMFKSA-N 408.506 2.940 0 1 HFAF CS(=O)(=O)N(C[C@@H]1CCCCO1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148439443 GOFQKQGRVMBJPM-ROUUACIJSA-N 416.543 2.986 0 1 HFAF CCOC(=O)[C@@H]1C(COC(=O)c2ncc(Cl)c(Cl)c2Cl)=NC(=O)N[C@@H]1C 169691821 KBPSLUOZGOXVMZ-MUWHJKNJSA-N 422.652 2.931 0 1 HFAF CS(=O)(=O)N1CCC(Nc2ncc(Cl)c(NCCc3ccccc3)n2)CC1 299832089 RJXRWXPRAFODCR-UHFFFAOYSA-N 409.943 2.621 0 1 HFAF O=C(Nc1cnn(-c2cccc(C(=O)NC3CNC3)c2)c1)Nc1ccccc1Cl 299839244 SADIOHYAMYOCER-UHFFFAOYSA-N 410.865 2.871 0 1 HFAF Nc1c([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c(O)nc(=O)n1Cc1ccco1 963126221 VOYOJERFZTYVHB-OAHLLOKOSA-N 407.257 2.714 0 1 HFAF O=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CCN[C@@H](CO)C1 1772608032 AKBXGQFGLLOSAG-OAHLLOKOSA-N 414.412 2.766 0 1 HFAF Cc1cnn(-c2ccncc2N2CCC(C(=O)N(CCF)C3CCOCC3)CC2)c1 1857594564 OAJPDMUKCPNOJB-UHFFFAOYSA-N 415.513 2.769 0 1 HFAF O=C(O)CNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2 1857618514 RLJQRTCLPFKYPQ-UHFFFAOYSA-N 416.528 2.673 0 1 HFAF COc1ccc(N2C(=O)N(C)C(=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1F 1857647404 RDTQWUXSBJWOSS-QGZVFWFLSA-N 404.394 3.000 0 1 HFAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C2CC2)[C@@H](C)C(=O)N3C)cc1 1857746315 SXNBVSCKHTUCQL-ZDUSSCGKSA-N 401.488 2.830 0 1 HFAF COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccco4)[C@H](O)CC[C@H]32)O1 2356313087 POVQNFUCDHPURN-AZWSAXANSA-N 421.534 2.867 0 1 HFAF CC[C@H](O)C[C@@H]1CC[C@H](O)[C@H](C)C(=O)O[C@@H](CC)C[C@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 2356407793 LCVDIZRTXONOQH-RKBSHRPMSA-N 414.539 2.746 0 1 HFAF COc1cc(C[C@@H]2CO[C@@H](c3cc(OC)c4c(c3)OCO4)[C@@H]2CO)cc2c1OCO2 2356455292 NEKCZSOZRUNPLY-SXGZJXTBSA-N 416.426 2.700 0 1 HFAF COc1ccc(CNC(=O)[C@@H]2O[C@H](CCN(C)Cc3ccccc3)CC[C@H]2O)cc1 2356761572 OZZLLNQPKYFWGN-YTFSRNRJSA-N 412.530 2.742 0 1 HFAF O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1 13121805 LQCCERZMXFTXOL-IBGZPJMESA-N 420.431 2.984 0 3 HFAF Cc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCN(CCO)CC3)c(O)n2n1 22458885 SKHYJQWLTDTBFK-GOSISDBHSA-N 415.563 2.628 0 3 HFAF O=C1CC[C@](CCC(=O)N2CCN(c3ccccc3)C(=O)C2)(Cc2ccccc2)N1 12041166 HAAUHRXTSOANCQ-DEOSSOPVSA-N 405.498 2.534 0 1 HFAF CC(=O)O[C@@H]1C=C2C(COC(=O)CC(C)C)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@]12CO2 14771160 XLACUABANMZLCJ-YCZSINBZSA-N 422.474 2.662 0 1 HFAF biogenic CCOC(=O)N1CC[C@H]2c3c(nc(-c4ccc5c(c4)OCCO5)[nH]c3=O)S[C@@H]2C1 28523284 SWEFGEYTCNKVOX-IUODEOHRSA-N 415.471 2.628 0 1 HFAF COc1ccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1 35271128 RWQHNEZMEIPWJF-GOSISDBHSA-N 406.490 2.736 0 1 HFAF CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1 71316546 HVNQYDHDQBJAAH-ZDUSSCGKSA-N 424.509 2.678 0 1 HFAF Cc1c(C(=O)NCc2ccc(Br)cc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] 102233452 AMXMMXBPOFJAFD-UHFFFAOYSA-N 422.666 2.761 0 1 HFAF O=c1n(Cc2cccc(CNC[C@@H]3CCc4ccccc4O3)c2)c(O)c2n1CCC2 169725371 WHSPEDOVAKRTFO-FQEVSTJZSA-N 405.498 2.833 0 1 HFAF O=C1C[C@H](c2nc3nc(Br)c[nH]c-3n2)CN1Cc1ccc(F)cc1F 587148733 KVIDPZVEGDEVRN-VIFPVBQESA-N 408.206 2.861 0 1 HFAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@H]2CCCO[C@H]2C1(C)C 587239677 NCVWJWNRIFKFFW-NWJBQHJCSA-N 422.917 2.925 0 1 HFAF Cc1nn(C)cc1C(=O)c1c(-c2cn(C)nc2C)[nH]c2ccc(S(C)(=O)=O)cc12 587650716 RSIOVPPXSLZBBY-UHFFFAOYSA-N 411.487 2.553 0 1 HFAF CC(C)C(=O)N1CCC2(CC1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963142996 LXCRVCUKLASCFK-AWEZNQCLSA-N 423.535 2.863 0 1 HFAF O=C(O)c1cn([C@@H]2C[C@@H]2F)c2c(Cl)c(N3C[C@H]4CCCN[C@H]4C3)ccc2c1=O 26962303 AFMFUHGGYQYXAD-MRFFXNKRSA-N 405.857 2.824 0 1 HFAF CC(C)NC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 28092200 HZMTWDKYVOPDON-QWHCGFSZSA-N 403.454 2.617 0 1 HFAF c1ccc(CCNc2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)nc1 66251660 QVMLIBHERPTFEL-UHFFFAOYSA-N 401.474 2.906 0 1 HFAF O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1c(F)cc(F)cc1F 72120636 IODCZMRTDNJNCT-CYBMUJFWSA-N 413.421 2.685 0 1 HFAF C[C@H](O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1 95577082 AMSDAXGEMBQOCX-KNBUDSMSSA-N 414.550 2.596 0 1 HFAF C[C@@H](O)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 113089376 AJHWGQJFTXORPQ-JLTOFOAXSA-N 410.449 2.613 0 1 HFAF Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n([C@@H]3CCOC3)n2)cc1Cl 146471966 POLSBJKVDBWYQO-OAHLLOKOSA-N 403.914 2.720 0 1 HFAF O=C(NC1CCOCC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 169704171 NKAVBKULSDGBBI-GOSISDBHSA-N 410.453 2.514 0 1 HFAF O=C(O)c1cn(C2CC2)c2c(Cl)c(N[C@H]3CCN(C[C@H]4CO4)C3)c(F)cc2c1=O 473111486 ZVVJEKAWOMZLKQ-JQWIXIFHSA-N 421.856 2.712 0 1 HFAF Cn1cnc2ccc(N3CCC[C@@H](OC[C@@H](O)CN4CCc5ccccc5C4)C3)cc21 1772624271 GPPPCBKYZYPRDR-XZOQPEGZSA-N 420.557 2.978 0 1 HFAF Cc1ccoc1C(=O)N1CCCn2nc(S(=O)(=O)Nc3ccccc3)cc2C1 1772640952 KCSBUDJPDAQDLR-UHFFFAOYSA-N 400.460 2.631 0 1 HFAF COc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cc(C4CC4)on3)C2)CC1 55120118 LPNGWZLGQVIMMH-SFHVURJKSA-N 410.518 2.987 0 3 HFAF COc1ccc(CCN(C)c2ccc3[nH]c(=O)c(CCSC)nc3n2)cc1OC 2500104 BDFSPGPKVJDWBA-UHFFFAOYSA-N 414.531 2.920 0 1 HFAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)CP(=O)(OCC)OCC 4547259 QLNMZEUZWPFGQK-SJORKVTESA-N 420.487 2.955 0 1 HFAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1 5850935 QGGPELITJPDRAG-UHFFFAOYSA-N 411.380 2.527 0 1 HFAF CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(NC(=O)C3CCCCC3)CC(=O)N21 6272758 IWZNXUATPAFGBY-GOSISDBHSA-N 408.502 2.610 0 1 HFAF biogenic O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(Cl)cc2)ccc1=O 25434725 ZYVFTZJIHYDNMO-HIFRSBDPSA-N 400.862 2.979 0 1 HFAF biogenic CCN(CC)C(=O)N1CC[C@@]2(C1)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C 28529355 OMWUVHJDHIJODW-OAQYLSRUSA-N 413.478 2.712 0 1 HFAF CCCNC(=O)Nc1ccc(-n2cnc([C@H](Cc3ccc(N)nc3)C(=O)O)c2)cc1 34641965 SQPQZHRORMHFGV-KRWDZBQOSA-N 408.462 2.792 0 1 HFAF CN1CCC(N(C)C(=O)[C@H]2CN(S(=O)(=O)c3cccs3)c3ccccc32)CC1 49035218 ZXTAVKXRQREDLV-KRWDZBQOSA-N 419.572 2.593 0 1 HFAF Cc1cc(C2CCN(C(=O)NC(C)C)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1 96283716 VAJSYNVQVAVXLA-UHFFFAOYSA-N 404.536 2.882 0 1 HFAF O=C(c1ccccc1)N1CCC2(CC1)CCN(C(=O)N1CCN(C3CCC3)CC1)C2 103243100 ZDZIZPHZHKMTAB-UHFFFAOYSA-N 410.562 2.905 0 1 HFAF CCOP(=O)(OCC)[C@@H](O)Cn1cc(Cn2cnc3cc(C)c(C)cc32)nn1 103279845 LLJUBDQANUFWMN-GOSISDBHSA-N 407.411 2.877 0 1 HFAF Cc1cccc2c1S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccccc3)c1-2 112939617 CCQDCJCMSDQGQK-UHFFFAOYSA-N 423.494 2.607 0 1 HFAF Cn1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)(C)C)c4ncncc34)c2)cn1 169707757 VPBZNSXCOKSXDZ-UHFFFAOYSA-N 417.473 2.727 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H](C(=O)O)[C@H](C(=O)O)C2)N1 587830235 UVLBCECAIGNAIZ-BTDRDZNESA-N 400.244 2.903 0 1 HFAF Cc1cc2c(cc1O)[C@](CC(=O)C(F)(F)F)(c1ccc(O)cc1)N[C@H](C(=O)O)C2 963513121 YQZDAOQYUMENOZ-KXBFYZLASA-N 409.360 2.770 0 1 HFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1cnc2[nH]c3ccccc3n2c1=O 963583023 PSOYRTISQNYMHJ-JCQPUDPBSA-N 404.470 2.991 0 1 HFAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1cnc2[nH]c3ccccc3n2c1=O 963583026 PSOYRTISQNYMHJ-ZAMGYDSWSA-N 404.470 2.991 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccccc4C)CC3)n2)c1 1772573290 UDCFWBDAVPDUFS-UHFFFAOYSA-N 403.490 2.610 0 1 HFAF O=C(c1c(O)cc(O)cc1Nc1ccnn1-c1ccccc1)N1Cc2c[nH]nc2C1 1857556232 RVNNSVONTQFPDT-UHFFFAOYSA-N 402.414 2.906 0 1 HFAF COc1cccc(N2[C@@H](CC(=O)O)c3ccc(/C=C/C(=O)O)cc3S2(=O)=O)c1 12478522 RAOPIDVNRBRWMO-BVBGJJFLSA-N 403.412 2.518 0 3 HFAF COc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 3795991 JQYIUDCMGWTSFG-LLVKDONJSA-N 403.454 2.746 0 1 HFAF O=C(CCCCC(=O)Nc1ccc(O)cc1C(=O)O)Nc1ccc(O)cc1C(=O)O 6525235 AYJXEWMGOQLVRU-UHFFFAOYSA-N 416.386 2.632 0 1 HFAF O=C(O)c1cn(-c2ccc(O)cc2)c2cc(N3C[C@H]4NCCC[C@@H]4C3)c(F)cc2c1=O 28458517 MEUMGFVMYXIHCW-BFUOFWGJSA-N 423.444 2.722 0 1 HFAF CC(C)[C@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206885 JLKNLRJYIZPZRC-GOSISDBHSA-N 422.460 2.900 0 1 HFAF CCCn1c(Oc2ccc(S(N)(=O)=O)cc2)nc2nc(C3CCCC3)[nH]c2c1=O 117382779 JMNCFECSCPERMT-UHFFFAOYSA-N 417.491 2.627 0 1 HFAF CNC(=O)[C@H]1CCN(C(=O)c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)C1 144757107 MEFHTLOKAFQSJM-RBZFPXEDSA-N 404.388 2.673 0 1 HFAF COC(=O)c1cc(Br)cnc1N1CCC(O[C@@H]2CCCC[C@@H]2O)CC1 169340034 NIZKQHAEPJMOEH-JKSUJKDBSA-N 413.312 2.920 0 1 HFAF NC(=O)c1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCOCC5)n4)c3c2)s1 221715751 HXXLFEGOFNHPAQ-UHFFFAOYSA-N 406.471 2.684 0 1 HFAF CC[C@@H]1O[C@@H]2O[C@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O 257427939 GPXPJKFETRLRAS-KMPGNDMCSA-N 418.486 2.734 0 1 HFAF endogenous,in-man O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3c(O)nc(S)nc3[nH]2)c1 587155091 AHRXUDDZDFWAEC-UHFFFAOYSA-N 417.447 2.954 0 1 HFAF CCOC(=O)c1cc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)[nH]n1 963171772 KCHHRAITCDNNBR-TZMCWYRMSA-N 417.771 2.947 0 1 HFAF NC(=O)[C@H]1CCC[C@@H](NC(=O)c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)C1 1772621220 YHXJCWHBOFFPTH-GXTWGEPZSA-N 402.458 2.880 0 1 HFAF COc1cncc(-c2cnc3c(=Nc4cc(OC)c(OC)c(OC)c4)[nH]ccn23)c1 1857590652 OWBWTHCQLDPRPX-UHFFFAOYSA-N 407.430 2.991 0 1 HFAF CC=C1CN2CO[C@]3(c4ccnc5cc(OC)c(OC)cc45)[C@H](C(=O)OC)[C@H]1C[C@@H]23 2356559001 TUICENXFLOTBCM-KNXRVEKPSA-N 410.470 2.875 0 1 HFAF COc1cc2[nH]c([S@@](=O)Cc3nccc(OC)c3OC)nc2cc1OC(F)F 13452123 BQVXGSRXVUXJPR-MUUNZHRXSA-N 413.402 2.893 0 1 HFAF CN1C(=O)[C@@H](Cc2c[nH]c3cccc([N+](=O)[O-])c23)N(C)C(=O)[C@H]1Cc1ccccc1 14765809 GJJXGBLNXDIHIQ-RTBURBONSA-N 406.442 2.529 0 1 HFAF biogenic CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCSC1 14947815 UTNKSDBEAHRERI-OALUTQOASA-N 401.507 2.525 0 1 HFAF CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3NC(=O)CC3CCOCC3)nc12 40881409 YYXRNUDRJVHKAD-JKSUJKDBSA-N 415.538 2.804 0 1 HFAF COc1ccc(NS(=O)(=O)c2ccccc2OC(F)F)cc1N1CCNCC1 43204876 WAGLDMVNNCEHBI-UHFFFAOYSA-N 413.446 2.507 0 1 HFAF NC(=O)[C@@H](Cc1ccccc1)NC(=O)NC(=O)c1ccc(-c2cccc(O)c2)s1 58574682 IZJNBPFRRHLZTE-MRXNPFEDSA-N 409.467 2.657 0 1 HFAF CC(=O)N1CCN(C(=O)c2cnc(N(C)CC(C)C)nc2-c2ccccc2F)CC1 82152037 WBCQONYUKKDNAN-UHFFFAOYSA-N 413.497 2.679 0 1 HFAF COC1=C(c2ccc(C)cc2)C(=O)O[C@@H]1[C@H](O)c1ccc(N2CCOCC2)c(F)c1 95595336 KNYCVSBYWCZZDH-IFMALSPDSA-N 413.445 2.987 0 1 HFAF O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO)c1ccccc1F 95905483 LXQZLSCKXROYOS-NQSCKRDGSA-N 424.476 2.813 0 1 HFAF C[C@H](CO)Nc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br 96170625 PFQPCIBUEFRBKW-WBNWAKSLSA-N 400.302 2.811 0 1 HFAF C[C@]1(c2cccc(F)c2)CCCN1c1ccn2ncc(NC(=O)N3CC(O)C3)c2n1 118398751 VDXGZMWESOKUJV-OAQYLSRUSA-N 410.453 2.592 0 1 HFAF CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC(=O)[C@]3(C)OC(C)=O)CO1 238754232 BYAFYCNUPVUHNU-USODIDEGSA-N 424.534 2.765 0 1 HFAF CCOc1cc(/C=C\c2nc3c(O)nc(N)nc3[nH]2)cc(Br)c1OC 586977258 DLQJUCFPUMAXBG-PLNGDYQASA-N 406.240 2.981 0 1 HFAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cccc(C(N)=O)c2[nH]1 586985218 SKENYICZRLWCHS-HNNXBMFYSA-N 401.264 2.844 0 1 HFAF NS(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2c1 587172649 KMYHUZCGEMPCAL-UHFFFAOYSA-N 416.409 2.805 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(c1c[nH]c(C(=O)N4CCC[C@@H](CO)C4)c1)[C@@H](C2)C3=O 587437705 JGLSSEQNPCBFNU-ZZKQDXLVSA-N 410.470 2.531 0 1 HFAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(CC2CCN(Cc3ccc(F)cc3)CC2)c1O 587946729 MOUKXQMSHMQSQF-KRWDZBQOSA-N 420.437 2.594 0 1 HFAF CCCn1c(=O)ccc2c(C3CCN(c4nc(C(=O)O)c(C)s4)CC3)[nH]nc21 653840732 XKSMKLDAUNSDLB-UHFFFAOYSA-N 401.492 2.982 0 1 HFAF O=C(NCc1ccc(F)c(F)c1)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@H]13)O2 263590652 GBMLYCOBBRXSMH-NVJIOZQYSA-N 410.420 2.563 0 3 HFAF CN(Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1)Cc1cnccn1 12055956 CJDTUSONBPIXDS-DEOSSOPVSA-N 418.541 2.907 0 1 HFAF O=C1NCN(c2ccccc2)C12CCN(C[C@H]1COc3ccc4[nH]ccc4c3O1)CC2 12356430 DVFLWMCCYDDTMA-SFHVURJKSA-N 418.497 2.736 0 1 HFAF CCO[C@@H](Cc1ccc(OCCN2C(=O)COc3ccsc32)c(C)c1)C(=O)O 12358234 RQUZJDXXDFZVKJ-KRWDZBQOSA-N 405.472 2.893 0 1 HFAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(O)cc4)CC3)c2cc1OC 13474782 CLXLWYNBXZPQPQ-UHFFFAOYSA-N 409.446 2.707 0 1 HFAF Cc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 13588907 YTWQNULBHPTLOD-UHFFFAOYSA-N 409.515 2.790 0 1 HFAF COc1cc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cn(C)c(=O)c2cc1OC 34858078 HNQYXZPYZUXBNA-UHFFFAOYSA-N 421.497 2.514 0 1 HFAF CN1C(C(=O)Nc2ccccn2)=C(O)c2c(c3cc(Cl)ccc3n2C)S1(=O)=O 38994162 FGYPSHBWQYSHCH-UHFFFAOYSA-N 418.862 2.726 0 1 HFAF COc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1 49032551 DQRDGJUZOOWFEO-UHFFFAOYSA-N 412.425 2.837 0 1 HFAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C(F)(F)F)nc4)cc3OC[C@@H]12 73169819 SNRWRPYVDIGGBA-HOCLYGCPSA-N 407.348 2.990 0 1 HFAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccc(F)cc1)CCN2 82204568 PBDVBCYKXVDZIX-UHFFFAOYSA-N 406.417 2.981 0 1 HFAF [O-][n+]1nc2c(I)cnn2c2cc(NCc3ccccc3)ccc21 95580343 TVXLZZGYSIYSOS-UHFFFAOYSA-N 417.210 2.733 0 1 HFAF CCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccccc3OC)cc1)[C@@H](CO)N2C(C)=O 95796612 KZRZKNFRJHUJFY-NFBKMPQASA-N 408.498 2.660 0 1 HFAF O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CC1 101584593 ZOJFHCJUQPZETN-QVKPHVKISA-N 412.534 2.614 0 1 HFAF COc1cccc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)c1 223405021 JIJJGJAJUTVIHM-UHFFFAOYSA-N 423.450 2.994 0 1 HFAF CN1C[C@H]2[C@H]3CN[C@H]4C[C@@]3(C(=O)Cc3ccccc3)[C@H]1C[C@]42C(=O)Cc1ccccc1 299847173 UPTGBQVHUQBHRL-FZKFVYICSA-N 414.549 2.908 0 1 HFAF COC(=O)c1cc2nc([C@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2cn1 586975061 JQRAARZFMHJMNY-OAHLLOKOSA-N 421.251 2.572 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(-n2cnnn2)c1 587869420 IDKBCVCBULBIKU-UHFFFAOYSA-N 415.335 2.637 0 1 HFAF COC(=O)Nc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C3(O)CCC3)ncc12 1772583373 JDUHHCFMQPQNPV-INIZCTEOSA-N 410.434 2.914 0 1 HFAF O=C(Nc1cccc(Cl)c1C(=O)NCCN1CCOCC1)c1ccccc1F 1857586129 KIJLKUPIMVVFHJ-UHFFFAOYSA-N 405.857 2.793 0 1 HFAF CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1cccc(OC)c1)CC2 1857607613 SINWXSIUIGCVQF-UHFFFAOYSA-N 405.498 2.645 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1C3=C[C@@H](O)[C@H](c4ccc(=O)oc4)[C@@]3(C)C[C@H](O)[C@@H]12 2356762742 QWIZXLUOMFHCEL-ITLHELMXSA-N 400.515 2.989 0 1 HFAF COc1ccc2c(c1)CCC[C@]21NC(=O)N(CC(=O)c2cc(F)ccc2F)C1=O 3336163 SRKCHPXMQWTTBP-NRFANRHFSA-N 400.381 2.940 0 3 HFAF CCOC(=O)CNC(=O)N1Cc2cc(-c3ccc(OC)cc3)ccc2-n2nncc2C1 199388490 ZNWYCLMLYIJKTM-UHFFFAOYSA-N 421.457 2.531 0 3 HFAF CC(=O)Nc1cccc(-c2ccc3c(c2)N(CCN2CCOCC2)C(=O)COC3)c1 205210268 UVWQRNOPUJMTRV-UHFFFAOYSA-N 409.486 2.507 0 3 HFAF Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)n1 4859025 WHBRNQUOJFIMRM-UHFFFAOYSA-N 404.470 2.694 0 3 HFAF CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(N[C@@H](O)[C@H](C)O)nc21 103186815 XGRKGHCNVDZQGD-RBZFPXEDSA-N 420.477 2.719 0 1 HFAF CN1C(=O)C[C@@]2(C1=O)[C@@H](c1ccc(Cl)cc1)CN(C)[C@@]21C(=O)N(C)c2ccccc21 58511550 WIYCPMNBCOSDEO-VSDWSMLSSA-N 423.900 2.616 0 1 HFAF Cc1nn(C2CCCCC2)c2sc(C(=O)NCCN3CC(=O)N(C)C3=O)cc12 114712514 BOIGSLGKMJEULM-UHFFFAOYSA-N 403.508 2.535 0 1 HFAF COc1ccc([C@@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)cc1OC 2356457679 YJINBIPHZOTKQM-AEFFLSMTSA-N 400.383 2.692 0 1 HFAF COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C)cc1 34105454 UCEZZZCAXZIWMA-UHFFFAOYSA-N 413.543 2.943 0 1 HFAF C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3[nH]c1=O)O2 36770746 PAXKGQZKOJPPEG-OLZOCXBDSA-N 403.442 2.501 0 1 HFAF C[C@H]1CN(c2nc(N3CCOCC3)c3ccc(-c4cccc(O)c4)nc3n2)C[C@@H](C)O1 49015633 RSDKGPNHXZSXNG-IYBDPMFKSA-N 421.501 2.848 0 1 HFAF CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2ccccc21 1911579890 HXYJPFDCOWRCOF-UHFFFAOYSA-N 424.526 2.971 0 1 HFAF NCCCCNCCCCNCCCCN1C(=O)c2cccc3cccc(c23)C1=O 40913791 JKTDJPJULXOHFS-UHFFFAOYSA-N 410.562 2.914 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(C)CC1 95662653 YPGODTCJVZVKNV-FQEVSTJZSA-N 420.513 2.724 0 1 HFAF C[C@H](O[C@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 253635415 LQWNYMDUNAIMSA-RYGJVYDSSA-N 411.454 2.516 0 1 HFAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586935697 FZNKRACKXTWVCL-SNVBAGLBSA-N 415.306 2.699 0 1 HFAF COC(=O)c1cc2nc([C@@H](N)CCCNC(N)=O)[nH]c2c(F)c1Nc1ccccc1 587259295 IKVLHCVCOOUQOR-ZDUSSCGKSA-N 414.441 2.681 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@]2(CC(N)=O)C(=O)O)N1 587750826 VBXPJMKTCKBNRE-KTTLUUMZSA-N 413.287 2.838 0 1 HFAF COC(=O)c1nnn(-c2c(-c3ccccc3)[nH]c3c(C(=O)O)cccc23)c1C(=O)OC 587638196 CHVGTHDAUSMKLS-UHFFFAOYSA-N 420.381 2.687 0 1 HFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](C[C@H]2COCCN2)(c2ccccc2)N1 962998267 UBDUUTRXLQTFHF-GTXQTCRKSA-N 422.859 2.839 0 1 HFAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)Oc1ccc(Br)cc1 13153440 YXLOWKBVOAIKOB-GZHKEPGYSA-N 416.271 2.798 0 1 HFAF O=C(O)Cc1nn(Cc2nc3cc(Br)ccc3o2)c(=O)c2ccccc12 13448962 IZJXNSSSDSSFTN-UHFFFAOYSA-N 414.215 2.976 0 1 HFAF CCn1cc(C(=O)Nc2cc3c(cc2NC(C)=O)OCCO3)c(=O)c2ccc(C)nc21 1365231 YYOSNAQYVLBMPV-UHFFFAOYSA-N 422.441 2.707 0 3 HFAF O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1 4238380 VNCUTURSQHVXNR-UHFFFAOYSA-N 421.407 2.958 0 1 HFAF C[C@@H]1CCCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 2464837 KMXZIXKNIVWQTD-RDTXWAMCSA-N 417.531 2.621 0 1 HFAF Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(C[C@@H]2CCCO2)C1 1857559004 SJEWYPRFKXICNI-HOTGVXAUSA-N 407.474 2.835 0 1 HFAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 2491987 NULPEGZZLIOJMQ-IBGZPJMESA-N 404.507 2.646 0 1 HFAF Cc1cc(S(=O)(=O)Nc2nc3scc(C)c3c(=O)n2N)c(S)cc1Cl 101552887 XKWIDVCZIJINNC-UHFFFAOYSA-N 416.937 2.532 0 1 HFAF CN1CCN(C(=O)n2cc(-c3ccnc(N)n3)c3cc(Br)ccc32)CC1 103297214 QHSPVMPZXAQKBB-UHFFFAOYSA-N 415.295 2.659 0 1 HFAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1 586935741 KMMCLWKSGWXRTF-UHFFFAOYSA-N 422.466 2.786 0 1 HFAF O=C(N[C@H](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)C(=O)O)OCc1ccccc1 587203073 NDXPWGSTUSLITM-CYBMUJFWSA-N 408.336 2.899 0 1 HFAF O=C(NCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)c1cccnc1 587655989 KJXKIQZTVJBIQE-UHFFFAOYSA-N 420.375 2.807 0 1 HFAF COC(=O)c1cc(-n2c(O)cc(CC(=O)O)c2O)c(Cl)cc1Br 587937739 XDCUYSGLJSOWNM-UHFFFAOYSA-N 404.600 2.718 0 1 HFAF Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NCNC4=O)cc2)cn1 653850718 ZLJBWVWHTDCWFO-UHFFFAOYSA-N 422.920 2.818 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cccc(OC(F)F)c2)c2ccsc2CCN1C(N)=O 962703691 MRIQDAQSUUZRIZ-IBGZPJMESA-N 424.425 2.662 0 1 HFAF CC[C@@H](O)c1n[nH]c2cc(O)c(C(=O)N(C)c3ccc(N4CCOCC4)cc3)cc12 1772577361 ZUAWVLNDUJCQKW-LJQANCHMSA-N 410.474 2.825 0 1 HFAF CC(C)=CCC/C(C)=C/CCCn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1 1772625974 IGIUCUCCIXTMSG-RIYZIHGNSA-N 421.371 2.975 0 1 HFAF Cn1cc(/C=C2\C[C@](CO)(COC(=O)/C=C/c3ccccn3)OC2=O)c2ccccc21 1857744369 ZTBABZCVXJJTCN-HXTYBICASA-N 418.449 2.891 0 1 HFAF CCC=CC[C@H](O)CC(=O)O[C@@H]1CCN2C[C@H]3C[C@@H](CN4C(=O)CCC[C@@H]34)[C@H]2C1 2356741329 COEBHSNHYKFGAA-LJGAWZCMSA-N 404.551 2.501 0 1 HFAF O=C(C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1)N1CCCC1 5055457 CKOZXAQWQKDRFH-UHFFFAOYSA-N 401.532 2.942 0 3 HFAF COc1cccc(S(=O)(=O)N2C[C@@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)c1 263590293 JCDAMVYXVMOWGK-BBRMVZONSA-N 410.854 2.911 0 3 HFAF CCCN1C(=O)C[C@H]2[C@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@@H]3CC[C@]2(C)C1=O 13974371 JZYWURDDTHXMTI-NTLWEQJWSA-N 420.531 2.500 0 1 HFAF COC1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1 14975551 PXIFQOPKARTYCR-UHFFFAOYSA-N 424.505 2.897 0 1 HFAF COc1cc(C[C@@H](C)NCCCN(C)C)c(OC)cc1I 26016632 YHWBSLYPLFBLPQ-GFCCVEGCSA-N 406.308 2.781 0 1 HFAF O=C(NC1CCCC1)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(COc2ccccc2)nn1 36364251 PSDQEXGABUAJHT-XJABCFGWSA-N 409.534 2.626 0 1 HFAF biogenic CC(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 36369333 WLBWKXFSHADHLE-KAOXLYBCSA-N 416.481 2.893 0 1 HFAF biogenic Cc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)NCCCN2CCCC2)co1 82073111 GMZWJSJYUMFIJN-FQEVSTJZSA-N 410.518 2.857 0 1 HFAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)N1CCNCC1 82082432 AKGNKJFBROPEAJ-FQEVSTJZSA-N 406.486 2.681 0 1 HFAF COc1ccc(CCNc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1OC 95576290 DXMBXEZNSPKQQU-UHFFFAOYSA-N 419.445 2.943 0 1 HFAF Cn1nnc([C@](C)(CC2CC2)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)n1 146356614 LAYQYVBWJBQDAA-SFHVURJKSA-N 424.427 2.869 0 1 HFAF Nc1ncc(-c2ccc(-c3cccnc3S(=O)(=O)C3CCOCC3)cc2F)cn1 224698786 UMSMRAYLNUUCPN-UHFFFAOYSA-N 414.462 2.880 0 1 HFAF COC(=O)c1cc2nc(COc3c(C=O)cc(Br)cc3OC)[nH]c2cn1 586980114 JKECMNUXXSCKDK-UHFFFAOYSA-N 420.219 2.907 0 1 HFAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)cs1 587020621 WAPMDUHHUHLCFM-UHFFFAOYSA-N 409.493 2.605 0 1 HFAF COC(=O)N1C[C@@H]2CC[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C[C@@H]2C[C@@H]1C(=O)O 587401211 UDTHOYNMNZXRBE-FZRIWPFWSA-N 402.447 2.623 0 1 HFAF Cc1nn(C)c(N2CCOCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578570 AQIZUJYDFFHTGL-KNQAVFIVSA-N 421.453 2.974 0 1 HFAF CC1=Nc2c(c(=O)n(C)c(=O)n2C)[C@@H](c2cccnc2)C1=C(O)OCc1ccccc1 1857622777 IXMXNCMPGCUDDW-SFHVURJKSA-N 418.453 2.703 0 1 HFAF Cc1noc(C)c1S(=O)(=O)N1CCOC[C@@H](Oc2ccc(C(F)(F)F)cc2)C1 2356353331 MEQDLEBHAJXAGR-HNNXBMFYSA-N 420.409 2.779 0 1 HFAF CN(C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1)c1ccccc1 2356527298 CDGOERLIBLLKCC-LNLFQRSKSA-N 405.589 2.873 0 1 HFAF COc1ccc(CNC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1 61945265 SHSGIGMOBNFJEL-UHFFFAOYSA-N 402.458 2.763 0 3 HFAF O=C(Nc1ccc2c(c1)OCO2)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 201460724 SYINZKORVYNZCB-UHFFFAOYSA-N 421.450 2.529 0 3 HFAF O=C(NCc1c(F)cccc1F)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@H]13)O2 263590880 WYJZLRPZVQEAQV-UGTOYMOASA-N 410.420 2.563 0 3 HFAF CN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc12 13601181 AYLVSAIBQDQWOF-HXUWFJFHSA-N 416.355 2.515 0 1 HFAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@H]3C[C@@H]2OC(=O)c2cccs2)cc1 13830715 RJCSJNITFSDJLI-BQFCYCMXSA-N 405.497 2.698 0 1 HFAF Cc1ccc(OC2CCN(C(=O)C(=O)Nc3ccc4[nH]c(=O)sc4c3)CC2)cc1 28352102 OREIQOCZSAKNDO-UHFFFAOYSA-N 411.483 2.907 0 1 HFAF C[C@@H]1CN(C(=O)c2ccc3[nH]ccc3c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 28826906 CJYOAVILJRQDKM-CQSZACIVSA-N 423.498 2.579 0 1 HFAF CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN(C)C)c3)nc1-2 42201285 BHEDZIRZEYUIFN-UHFFFAOYSA-N 419.533 2.876 0 1 HFAF O=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccn1 95894184 JLBUVBJQAYLFSF-FSSWDIPSSA-N 417.440 2.850 0 1 HFAF CC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 100846864 LTYWMKGKBAIXHF-LLVKDONJSA-N 417.462 2.917 0 1 HFAF CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccco3)C(F)(F)F)c(=O)c2=O)c1O 101176490 HEBGAKBUHZNNIN-KRWDZBQOSA-N 423.347 2.742 0 1 HFAF COc1cccnc1CCN1CCN(c2cccc3cc(C(=O)N(C)C)oc23)CC1 114867782 NSEIYIHZQRXMDM-UHFFFAOYSA-N 408.502 2.903 0 1 HFAF Cc1cc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@@H]3C2)nc(C(C)C)n1 167143401 WGOSPVQVSGCNBS-ROUUACIJSA-N 417.517 2.698 0 1 HFAF COc1ccc(NC(=O)CNC(=O)COc2ccc(Br)cc2)c(C)c1 205568696 OCCKGEJURKCBTP-UHFFFAOYSA-N 407.264 2.900 0 1 HFAF COC(=O)C1=C2Nc3cc(O)ccc3[C@@]23CCN2CCC[C@@]([C@H](C)OC(C)=O)(C1)[C@H]23 238779185 KINNGRYIALGMHS-KPKLNDEZSA-N 412.486 2.692 0 1 HFAF CN1C(=O)C[C@@H]2CN[C@H](c3cnc(O)c(I)c3)c3cccc1c32 963033884 VLVROVWETZDTAZ-JDNHERCYSA-N 421.238 2.535 0 1 HFAF Cc1oc(-c2cccs2)cc1C(=O)N1CC[C@@](C)(C(=O)NS(=O)(=O)C2CC2)C1 61906890 SHQPTFABXWXWCE-LJQANCHMSA-N 422.528 2.777 0 3 HFAF CC(C)c1ccc(N2C(=O)N[C@@H]3CCN(S(=O)(=O)c4ccccc4)[C@@H]3C2=O)cc1 4260709 YNSCASKZEHUURU-MOPGFXCFSA-N 413.499 2.698 0 1 HFAF biogenic Cc1ccc(C)c(NC(=O)Cn2c(=O)n(C[C@H]3CCCO3)c(=O)c3ccccc32)c1 4906966 CKPMHIXEHZOSIJ-QGZVFWFLSA-N 407.470 2.598 0 1 HFAF O=C(NC[C@H]1CCC2(CCN(Cc3ccccc3)CC2)O1)c1cc2ncccn2n1 11963714 ULTQCPKMXJFOEU-LJQANCHMSA-N 405.502 2.673 0 1 HFAF O=S(=O)(NCCNCCOCc1cccc(Cl)c1)c1cccc2cnccc12 14958025 LIMILQSYNWYERU-UHFFFAOYSA-N 419.934 2.973 0 1 HFAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCCC2)nc1-c1ccco1 82142459 HGNZODNXNKCZAC-UHFFFAOYSA-N 402.495 2.852 0 1 HFAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H](c3ccccc3)C3CC3)nc(Cl)nc21 95552654 NSOKXABWNKYUGW-NRNHGZALSA-N 411.893 2.956 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95872058 PFMWSTJZTYXRIR-XUVXKRRUSA-N 411.458 2.530 0 1 HFAF CCOC(=O)N1CCC(CN2CCC3(CC2)OC(=O)N(C)c2ncccc23)CC1 96913556 LADAHLLZQWQIQI-UHFFFAOYSA-N 402.495 2.828 0 1 HFAF C[C@@H]1CCC[C@@H](NC(=O)c2ccc(C/N=c3/c(N4CCCC4)c(O)c3=O)cc2)[C@@H]1C 101927332 STWMCHDWLKCUEX-LCYZTLGSSA-N 409.530 2.884 0 1 HFAF COCCOc1cccc(-c2ccc(OC3CN(C(=O)Nc4cnccn4)C3)nc2)c1 114003227 PJLSNOYLAQEJLZ-UHFFFAOYSA-N 421.457 2.859 0 1 HFAF Cc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)cc1 208144338 NINPFQMXCDJNCF-UHFFFAOYSA-N 410.426 2.533 0 1 HFAF Cc1c(Br)cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1C 586939619 PYWCSFJOIPKCEE-JTQLQIEISA-N 412.313 2.715 0 1 HFAF NS(=O)(=O)c1cccc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c12 587044099 ZERJJIVJGFOMKU-LBPRGKRZSA-N 408.892 2.519 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438206 NBYYLGRREZZVQJ-IQMFZBJNSA-N 405.406 2.952 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OC)c(CS(C)(=O)=O)c1)[C@@H](C2)C3=O 587447510 AUDHPOBHMODWGJ-HRAATJIYSA-N 402.468 2.911 0 1 HFAF CCC12CN3CCN(CC(C3)[C@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)C2 587792549 OTRUSCXDAULZMJ-CAPUDQFUSA-N 408.359 2.975 0 1 HFAF C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N(C)S(C)(=O)=O)cc1 1857547727 VANORUOCOZTLIL-OAHLLOKOSA-N 412.515 2.974 0 1 HFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](CO)C[C@H]2CCCC[C@@H]21 1857574066 XJOZHTONLIVREV-ICGSVKGVSA-N 416.562 2.681 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3F)sc2n1 1857618285 GVKYPTCJVOSRQA-UHFFFAOYSA-N 413.522 2.708 0 1 HFAF COC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCC2)cc1 1911582651 LEJHSUGFSITHDH-HXUWFJFHSA-N 410.470 2.734 0 1 HFAF CC(=O)O[C@@H]1C=C[C@@H]2C(=O)OC[C@]23CC[C@@H]2C(=O)O[C@H](c4ccoc4)C[C@@]2(C)[C@@H]13 2356837778 LMVUISIHLLLLJJ-RRLDHYOWSA-N 400.427 2.961 0 1 HFAF O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)N2CCCCC2)ccc1F 3020581 CKVXWZVISYKBMU-UHFFFAOYSA-N 420.462 2.659 0 3 HFAF O=C(c1ccco1)N1CCN(c2nc3ccccc3c(=O)n2-c2ccccc2)CC1 4142775 BPTZRRPONMSESG-UHFFFAOYSA-N 400.438 2.941 0 3 HFAF Cc1nn(-c2ccccc2)c2c1c(C)c(CCC(=O)NC[C@H]1CCCO1)c(=O)n2C 15935212 VWWNRQZZWZLSPN-GOSISDBHSA-N 408.502 2.569 0 3 HFAF COCCCN[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 2487609 TXHCSLVDEXRPOK-IBGZPJMESA-N 417.550 2.657 0 1 HFAF Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cn1)C(=O)CC2 3781110 HPKMJTIQUSGVRH-UHFFFAOYSA-N 412.457 2.815 0 1 HFAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4049462 UJHVQBLKKXCVHO-HKUYNNGSSA-N 406.841 2.696 0 1 HFAF O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)N1c1ccccc1 8597571 XVLJODQHBXEDJL-HSZRJFAPSA-N 418.474 2.848 0 1 HFAF aggregator CC(=O)N1CCc2c(sc(NC(=O)[C@@H](C)N)c2C(=O)c2ccccc2Cl)C1 13442672 OLUQSRNJDSQETR-SNVBAGLBSA-N 405.907 2.823 0 1 HFAF C[C@@H](O)c1nccc(N2CCN(c3nc(C(F)(F)F)cc(C(F)(F)F)n3)CC2)n1 13472164 RXLXTRACRNDDLO-SECBINFHSA-N 422.333 2.684 0 1 HFAF CN(C)c1ncnc2c1nc(Br)n2Cc1cccc(N2CCCC2=O)c1 26163553 ACOUGQZTBDAPRO-UHFFFAOYSA-N 415.295 2.830 0 1 HFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(F)cc2)C1 29126045 GJJXJJBPVXJHJM-GOSISDBHSA-N 423.410 2.965 0 1 HFAF COCc1nnc(N2CC(Oc3ccccc3Cl)C2)n1-c1ccc(OC)nc1 45339173 CRPOHCGFYLWZQB-UHFFFAOYSA-N 401.854 2.738 0 1 HFAF CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2ccccc2CN1 58580917 XHJYFLXYQPATSO-OAQYLSRUSA-N 405.502 2.670 0 1 HFAF CC[C@H](C)Nc1ncc(C(=O)NCCOC)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144908 CYKULRFNXOJDQJ-ZDUSSCGKSA-N 418.494 2.756 0 1 HFAF C[C@]12CC[C@H]3[C@@H]([C@@H](O)C[C@H]4C[C@H](O)C[C@@H](O)[C@]34C)[C@@H]1CC[C@@H]2[C@H](O)CCCC(=O)O 85589682 TVLHFFLEOSSHFT-YNYSCWRQSA-N 424.578 2.564 0 1 HFAF endogenous,in-man Cc1cnc(NN(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 89469420 XKTUGAFPGLXHFW-QGZVFWFLSA-N 414.897 2.785 0 1 HFAF COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC1CCN(C)CC1 95580386 YGLYYISCEKDTTB-UHFFFAOYSA-N 415.559 2.948 0 1 HFAF CO[C@]12C=C[C@]3([C@H]4[C@@H](O)CC[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 100576333 DKJLFLVTHYALFV-VLANZLKYSA-N 421.537 2.774 0 1 HFAF Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCOCC1 143970018 MTNVUTHUTGHYCA-ATVHPVEESA-N 412.465 2.924 0 1 HFAF CN(CCOc1cc(Cl)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)C(=O)CO 144839709 BEWTYNQKIAWBTE-SFHVURJKSA-N 415.795 2.948 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc3nc(O)[nH]c3cc2[nH]1 587128059 INLJTLSSYWIBCW-UHFFFAOYSA-N 417.351 2.569 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(S(C)(=O)=O)cc1N1CCOCC1)O2 587410347 QYMMALQYAWBQDO-FQEVSTJZSA-N 416.499 2.524 0 1 HFAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)Cc3cnccn3)c2)CC1 1772609990 SNLHQKKVQYURQL-UHFFFAOYSA-N 409.534 2.785 0 1 HFAF O=C(c1c(O)cc(O)cc1Nc1ccnn1Cc1ccco1)N1Cc2c[nH]nc2C1 1857566569 NETRGKDFIASFAV-UHFFFAOYSA-N 406.402 2.558 0 1 HFAF O=C(NC1CC(F)(F)C1)c1nsc2cc(N=c3[nH]nc4[nH]ccnc3-4)ccc12 1857575977 RLIVXCAGHPQRMT-UHFFFAOYSA-N 401.402 2.607 0 1 HFAF CCNC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2c1cc(-c2ccc(N(C)C)cc2)nn1C 2356854759 RSDJOOHCGFYFSW-MISYRCLQSA-N 410.566 2.650 0 1 HFAF C[C@H]1CCCC[C@@H]1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O 3464534 SUCRBKHMVARZDP-LCMPSIMXSA-N 409.433 2.750 0 1 HFAF COc1cc(CCN(C)C)c(CC(=O)c2ccc3c(c2C(=O)O)OCO3)cc1OC 13376849 UMFOKOZCSZKDLQ-UHFFFAOYSA-N 415.442 2.660 0 1 HFAF biogenic O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cc(Br)ccc1F 13612288 ANFNQFAWFDZSJJ-UHFFFAOYSA-N 418.178 2.739 0 1 HFAF COc1ccc([C@]2(c3ccc(F)c(-c4cncnc4)c3)NC(=N)N(C)C2=O)cc1C 43103523 IRDBIIRYCSZMEB-JOCHJYFZSA-N 405.433 2.840 0 1 HFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2[C@H]1C(=O)O 95553022 XGYXZZNEBKNVOA-NDXORKPFSA-N 424.497 2.697 0 1 HFAF O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1(O)CC1 100636856 DVECVUKOTKBYEB-KDURUIRLSA-N 413.562 2.819 0 1 HFAF O=C(COc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CCC(O)CC1 144834739 MZCRVUNDUSBFTF-FQEVSTJZSA-N 407.388 2.827 0 1 HFAF O=[n+]1[nH]c2c(I)cnn2c2cc(OCc3ccco3)ccc21 377815838 ZCMHMDRNQHRXEU-UHFFFAOYSA-N 409.163 2.507 0 1 HFAF Cc1c[nH]c(=N[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1 473179304 CQQJGVKIPSBGSA-ZTFGCOKTSA-N 404.449 2.661 0 1 HFAF CCOC(=O)c1ccc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c1 586931675 IWXMCLYLCNFDPQ-UHFFFAOYSA-N 403.460 2.569 0 1 HFAF COC(=O)C[C@@]1(C2CC(F)(F)C2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962638980 NZYJMYNCJJTOHK-GUYCJALGSA-N 423.334 2.988 0 1 HFAF COC[C@H](C)n1c(-c2cc(C)c(=O)n(C)n2)nc2ccc(N3CCOC[C@@H]3C)cc21 1772599582 OISARZNTSXRGHF-HOTGVXAUSA-N 411.506 2.538 0 1 HFAF CN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]2[C@@H](N2CCCC2)C1 1857758853 DCWGNIFKBNPDLA-CMKODMSKSA-N 412.361 2.542 0 1 HFAF Cc1ccc(/C=c2\nc(O)/c(=C/c3cccc(C(=O)c4ccc(F)cc4)c3)nc2O)o1 1911577444 NLQOJROCYSOUSU-FDYZEBBJSA-N 416.408 2.817 0 1 HFAF CC[C@]1(O)CCc2c(cc3c(O)c4c(cc3c2O)[C@@H](O)CCC4=O)[C@@H]1C(=O)OC 2356775250 JQTIJUKVLLOBCZ-REDKUUPNSA-N 400.427 2.605 0 1 HFAF CC1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@]2(C)CC[C@@H]2O[C@@H](CN)OC[C@]23C)CC1 2356823105 GJAARPRQBLKWDN-GJTHSAOWSA-N 408.583 2.529 0 1 HFAF CCCc1ccc(C(=O)N2Cc3nnc(C(=O)NC)n3[C@H](c3ccccc3)C2)cc1 205230695 WRQWGIBEJJARSF-IBGZPJMESA-N 403.486 2.836 0 3 HFAF CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 2128073 QMQRXYJPXCHNDY-QFYOJZMNSA-N 416.514 2.951 0 1 HFAF biogenic CN1C(=O)N[C@@H](c2cccc(O)c2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139950 KLAHXTAKGDOFHY-DVOMOZLQSA-N 400.378 2.900 0 1 HFAF CN1C(=O)C[C@@]2(C1=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc12 13601187 YRLNWMHQHADBJS-HXUWFJFHSA-N 416.355 2.515 0 1 HFAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nccnc3c2)CC1 13679114 WQWLYKDRIFAQER-UHFFFAOYSA-N 419.529 2.971 0 1 HFAF O=C(C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 13739768 KPMYRXGASZVFJC-AWEZNQCLSA-N 414.259 2.968 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1N(C)Cc3c(cc(OC)c4c3OCO4)[C@]1(C)[C@@H](O)C2 14417783 CUVAOVCIXOPMNR-AJSBUHFISA-N 413.470 2.803 0 1 HFAF biogenic O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CNC(=O)CNC(=O)c1ccccc1 26499230 ASUGGXHLOUIWCW-OSZQSPJESA-N 414.502 2.527 0 1 HFAF COc1cc(OC)c(-c2cc(-c3ccncc3)nc(N3CCN(C)CC3)n2)cc1OC 28465541 BULNDGLZLPJRDJ-UHFFFAOYSA-N 421.501 2.983 0 1 HFAF CN(C)Cc1cc(S(N)(=O)=O)ccc1[S@@](=O)c1ccc(C(F)(F)F)cc1 40935891 BPTUECTWLFZRON-RUZDIDTESA-N 406.451 2.581 0 1 HFAF CN1CCN(c2cccc(-c3cnn4c3N=C[C@@H](c3ccc(O)cc3)[C@@H]4N)c2)CC1 58660822 KIMZUJNGIVVWNZ-RBBKRZOGSA-N 402.502 2.965 0 1 HFAF in-vitro O=C(c1ccc(CO)o1)N1CCOC2(CCN(Cc3ccc(Cl)cc3)CC2)C1 64559885 XUEHBXCPZIUJTD-UHFFFAOYSA-N 404.894 2.933 0 1 HFAF CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(C(=O)OCC)nc12 139631385 KBOMJRYIOCLOEV-UHFFFAOYSA-N 409.425 2.699 0 1 HFAF O=S1(=O)CCCN1CCOc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 143273547 VHFIHKUPYQHHMT-SFHVURJKSA-N 413.417 2.880 0 1 HFAF COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(N)n[nH]c4n3)cc2)c1 148931270 UPNVOUINFODBLU-UHFFFAOYSA-N 414.422 2.551 0 1 HFAF C[C@H](NC(=O)CO)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709742 TXCBYLYGFDEENL-XJKSGUPXSA-N 409.408 2.928 0 1 HFAF CC(=O)O[C@H]1[C@H]2O[C@H]3N4CCO[C@@H]4[C@@]4(C)CCC[C@]3([C@H]14)[C@@H]1C[C@@H]3CC[C@]21C[C@@]3(C)O 255287871 ZVGHBOHWOUTHNI-PGLLEZPBSA-N 417.546 2.679 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1 299882796 QIVMLVVYJCTSOP-IWEPCDBGSA-N 402.535 2.977 0 1 HFAF CNC(=O)[C@@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(F)cc1 473135584 JSFWKMAXMHQBBE-INIZCTEOSA-N 407.239 2.671 0 1 HFAF COC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)CC(=O)c2cc(C)cc(N)c2O1 587399148 ISMLFQMIMBKEJU-QFIPXVFZSA-N 413.426 2.587 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N3CCN(C)CC3)nc2)N1 587768860 WUKSCRSQICNVQD-KZULUSFZSA-N 420.330 2.754 0 1 HFAF CNc1nc(Cl)ncc1[C@H]1N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962621498 AADYAQDZXIUIIY-BXKDBHETSA-N 402.760 2.759 0 1 HFAF CCCN1CCc2sc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)cc2C1 1857557657 PIKBRIOJLJAAMO-HXUWFJFHSA-N 413.587 2.665 0 1 HFAF Cc1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCOCC2)n2cc[nH]c(=O)c12 1857584421 VSAWXMGNQNOOSA-UHFFFAOYSA-N 417.487 2.532 0 1 HFAF Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc(O)c2ncsc2n1 1857593516 FXIOMQBHBDOIQH-UHFFFAOYSA-N 412.397 2.701 0 1 HFAF CN1CCN(Cc2cc(S(N)(=O)=O)ccc2Oc2ccc(F)c(Cl)c2)CC1 1911575544 ASLCHZXLYOXTOQ-UHFFFAOYSA-N 413.902 2.666 0 1 HFAF C[C@@H]1[C@H](O)C[C@H](N2CC=NC2)[C@@H]2C[C@@H](CCCCCCC[C@@H](O)CC(=O)O)C=CN21 2356843662 NNZWUOXELHFHPG-NPQLIOMISA-N 421.582 2.623 0 1 HFAF COc1ccccc1NC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12 13472329 GXDMHIOIHZQMCR-UHFFFAOYSA-N 404.390 2.924 0 1 HFAF CN1C(=O)[C@H](NC(=O)Nc2ccc(N)nc2)N=C(c2ccccc2)c2ccccc21 13733029 NUHBXCAJKDTUGH-FQEVSTJZSA-N 400.442 2.625 0 1 HFAF O=C(C[C@@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 13739778 OMPMHFFDPYKGFN-ZDUSSCGKSA-N 400.232 2.578 0 1 HFAF CCCN1C(=O)C[C@@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@@H]3CC[C@]2(C)C1=O 13974368 JZYWURDDTHXMTI-OOSNJVJTSA-N 420.531 2.500 0 1 HFAF COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14437797 SPICWNPCROOQRU-LSDHHAIUSA-N 414.410 2.736 0 1 HFAF biogenic CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@]2(O)CCc3c(cc(O)c(C=O)c3C)[C@]12C 14761387 ZHPKGQYOROKIGK-IRMYBRCSSA-N 418.486 2.741 0 1 HFAF biogenic C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)c2ccc(N)cc2)CC(=O)O1 27305723 VCLOPZLUZIRWJP-GCZRXQRWSA-N 421.559 2.555 0 1 HFAF CC(C)C[C@H](/C=C/CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 28095747 QDSAUGWSENIMFL-KXQQJKGRSA-N 401.507 2.750 0 1 HFAF O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cnco1 43021725 BMDVNVDRQRIMSM-UHFFFAOYSA-N 408.296 2.884 0 1 HFAF NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 53224600 NZQYSHOQYZRZBQ-VXKWHMMOSA-N 404.514 2.572 0 1 HFAF Cc1csc2ncnc(N3CCC(NC[C@H](O)COc4ccc(O)cc4)CC3)c12 64540064 UUQDFZFJDFMLHW-KRWDZBQOSA-N 414.531 2.704 0 1 HFAF CC(C)n1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205094 BLJURWNMUUOTIJ-SFHVURJKSA-N 406.486 2.945 0 1 HFAF COCCn1c2c(cc(C(=O)NC3(C(=O)O)CCCCC3)c1=O)CCCCCC2 84616293 YJKQHGPKXWKUOY-UHFFFAOYSA-N 404.507 2.671 0 1 HFAF CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@H]1CO 95878136 HXTDIZPPWONENB-ZTFGCOKTSA-N 409.324 2.576 0 1 HFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1 95904247 PDDJBPVTKKVUSN-HSALFYBXSA-N 421.513 2.942 0 1 HFAF COC(=O)[C@@H]1CC(c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)=NO1 103202325 YRVMDZFHEDDFFR-HNNXBMFYSA-N 403.341 2.593 0 1 HFAF Cc1[nH]c2ccccc2c1CCNC(=O)/C=C/c1ccc(OCCO)c(OCCO)c1 169348249 IVHNKMIHZNTPNR-VQHVLOKHSA-N 424.497 2.591 0 1 HFAF COCCN1CCN([C@H](CN2CCC(NC3CCCC3)CC2)c2ccccc2)CC1 198336642 QMDDQVDUUVNTJC-RUZDIDTESA-N 414.638 2.988 0 1 HFAF CNS(=O)(=O)c1ccc(N2[C@@H](C)CC[C@@H]2C)c(Nc2ncnc3[nH]ccc23)c1 204893099 DQZBVDVQCMDSIE-STQMWFEESA-N 400.508 2.987 0 1 HFAF O=C(CCc1nc2cc3nc(O)[nH]c3cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587026087 UOFDWJFSZBVVDZ-UHFFFAOYSA-N 406.431 2.630 0 1 HFAF O=C(c1ccc2nc(-c3csc4ccc(O)cc34)[nH]c2c1)N1CCN(CCO)CC1 587031996 OMFFFSAODUSJOU-UHFFFAOYSA-N 422.510 2.900 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c2c1 587173547 DKWZCOUMGSYHAG-IBGZPJMESA-N 403.435 2.581 0 1 HFAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 587182168 MKMLTGGOMWOXRP-JTQLQIEISA-N 423.258 2.984 0 1 HFAF CCOC(=O)[C@]1(c2cnc(OC)nc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587773874 KQOJGTUZCHBTFT-XTZNXHDOSA-N 424.270 2.728 0 1 HFAF CCOC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C(=O)O)Cc2cc(F)ccc21 962896337 CEQMIQCBTKRZII-WMZHIEFXSA-N 424.428 2.937 0 1 HFAF C[C@@H]1CN(c2ccc([C@@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cn2)C[C@@H](C)O1 963225427 KFGAAKZTIGHLMJ-GBFNVCFBSA-N 418.497 2.932 0 1 HFAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccccc2F)C1 1772593732 ANBNGBWPIVRIOG-CYBMUJFWSA-N 413.453 2.847 0 1 HFAF N=C1NC(=N)N(OCCCOc2cccc(Cl)c2Cl)C2(CCOCC2)N1 1772613706 LHRLWFJRUVFZJO-UHFFFAOYSA-N 402.282 2.565 0 1 HFAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccncc2)C3=O)ccc2c1COC2=O 1772638401 RSXZHMMKTWSARQ-NRFANRHFSA-N 421.497 2.613 0 1 HFAF COc1cc2c(cc1OC)[C@H]1[C@@H](CO2)Oc2c(ccc3c2C[C@H]([C@@H](C)CO)O3)[C@H]1O 1911585562 RUBMEAUEWZSTAA-VVGMBPGVSA-N 414.454 2.606 0 1 HFAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCC3)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356449066 ZLMNZQWLIJGACK-VMOSYGLWSA-N 424.582 2.690 0 1 HFAF COC(=O)CC[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1 12466208 YLCVPMCPIAYSRJ-NSHDSACASA-N 404.699 2.902 0 3 HFAF C[C@H](NC(=O)c1[nH]cnc1C(=O)N(C)Cc1ccccc1)C(=O)OCc1ccccc1 15953062 CXKUMFVPQYLFKG-INIZCTEOSA-N 420.469 2.544 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2oc3ccccc3c2C)C1 61904452 URAAPKJRAGXPLV-HXUWFJFHSA-N 406.504 2.840 0 3 HFAF Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 6739217 MUGZNZFUKSRQSJ-JCURWCKSSA-N 407.561 2.547 0 1 HFAF CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)ncn1 26832222 CSMHNWUEIHXUHB-UHFFFAOYSA-N 424.480 2.827 0 1 HFAF CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2cc[nH]n2)c(=O)c1 71296146 SENHFEPIASSRFF-INIZCTEOSA-N 406.508 2.514 0 1 HFAF COc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C 84741850 NIOGVABEDZLBHH-UHFFFAOYSA-N 406.895 2.708 0 1 HFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1)NCc1cccc(F)c1 95907673 WZBRFFSCCRUACF-HSALFYBXSA-N 415.465 2.562 0 1 HFAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CC1 101584583 ZOJFHCJUQPZETN-BSWRKPAVSA-N 412.534 2.614 0 1 HFAF CCOC(=O)[C@]1(C)N[C@@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 169301346 UKYLHSHAERUDPP-PZTGFMGMSA-N 414.483 2.529 0 1 HFAF COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2CO)cc(OC)c1O 238732808 MXADFNHTWMJYES-XSYAULNASA-N 402.399 2.725 0 1 HFAF COc1cccc2c1O[C@@H]1C=C(OC[C@]3(C)CO3)C=C(OC[C@]3(C)CO3)[C@@H]1C2=O 299806824 WWHGMIKCBTWRIH-GMQQQROESA-N 400.427 2.648 0 1 HFAF C=C(O)OC[C@]12CC[C@H]3O[C@]3(C)CC[C@@H]3O[C@]3(C)CC[C@H]([C@]3(C)CO3)[C@@H](O)[C@@H]1O2 299847215 XZXCGTNKHFYRTH-RWOVGHDLSA-N 410.507 2.605 0 1 HFAF C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(C/N=c2/c(N3CCCC3)c(O)c2=O)cc1 299872722 STWMCHDWLKCUEX-CTDLOQOSSA-N 409.530 2.884 0 1 HFAF COC(=O)c1cc(Br)c2[nH]c(CSc3nc(O)cc(O)n3)nc2c1 586966290 DSUKQGRNMLQOJV-UHFFFAOYSA-N 411.237 2.606 0 1 HFAF N[C@@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(Br)cc1F 587145366 XOMDSGYTGXJYFF-ZDUSSCGKSA-N 402.231 2.683 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1cccc(OCC(=O)N4CCC(O)CC4)c1)[C@@H](C2)C3=O 587445895 YSVCTLFBFXWGKM-YADARESESA-N 423.465 2.546 0 1 HFAF Cn1cnc2ccc(N3CCC[C@H](OC[C@@H](O)CN4CCc5ccccc5C4)C3)cc21 1772624270 GPPPCBKYZYPRDR-GOTSBHOMSA-N 420.557 2.978 0 1 HFAF O=C(Nc1ncnc2c1ncn2CP(=O)(O)O)c1cccc(-c2ccccc2)c1 1857540798 VPZILXMONBSASE-UHFFFAOYSA-N 409.342 2.881 0 1 HFAF COc1cc(C[C@@]2(Cc3ccc4c(c3)OCO4)CO[C@@H](O)C2)cc(OC)c1OC 2356786940 TVGVNHRRRDJIGA-IFMALSPDSA-N 402.443 2.951 0 1 HFAF Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1C 15943862 DVLKWTJXZLJZDU-UHFFFAOYSA-N 423.498 2.564 0 3 HFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2S[C@H](C)C4)C1 27101687 TWZCLORSRXCLRX-NEPJUHHUSA-N 405.495 2.769 0 1 HFAF CCOC(=O)CCc1ccn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 28021584 GFJARXIJZLTSOY-KRWDZBQOSA-N 417.437 2.573 0 1 HFAF O=C(Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)[C@@H](c1ccccc1)CN2)C1CC1 82210216 COIOGDNSMKHKDP-GOSISDBHSA-N 408.502 2.954 0 1 HFAF O=C(NCCF)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2 95595920 HTFGHMAERGDGAU-LBPRGKRZSA-N 407.243 2.625 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C)C[C@@H]1C 95693900 AADVJQLQUVDEBP-TWOQFEAHSA-N 420.554 2.652 0 1 HFAF Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)[C@H](Cc3ccccc3)N2)cc1 96273672 ZOVGTEFLPRZPLH-NRFANRHFSA-N 413.481 2.708 0 1 HFAF NCCCCN(C[C@@H]1CN(C(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21 149743741 JJZSEBXEANIJCP-PKTZIBPZSA-N 421.589 2.614 0 1 HFAF CC(=O)OC[C@@]12CCC[C@]3(C)C(=O)O[C@H](C[C@@H](C)[C@]14CC[C@@]1(COC(=O)C1)O4)[C@@H]32 238732685 CDZQQSWVKUGOFL-JVMMZZSZSA-N 406.475 2.542 0 1 HFAF COc1c(O)cc([C@H]2Oc3cc4c(c(O)c3C(=O)[C@@H]2O)C=CC(C)(C)O4)cc1O 238785898 UJMAXNZYJVBCFP-RBUKOAKNSA-N 400.383 2.674 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(C(C)=O)cc3[nH]2)c1 587232297 WEVCYEKLZHDLKF-UHFFFAOYSA-N 408.458 2.713 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@]14CCNC4)[C@@H](C2)C3=O 587440473 ABHRQHILPGIHNK-GMWOSMDTSA-N 414.502 2.802 0 1 HFAF COC(=O)CSC[C@@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963144779 MKRMNGXCCDFQDD-GTNSWQLSSA-N 416.521 2.511 0 1 HFAF Cc1cc2c(cc1O)[C@H](c1ccc(Br)cc1C(=O)O)N[C@H](C(=O)O)C2 963465334 BYXZZRPTMCCFFE-HOCLYGCPSA-N 406.232 2.850 0 1 HFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3coc(CF)n3)cs2)CO1 1772620814 ABEZBNOKPIPPHW-BEPCFFQHSA-N 411.484 2.744 0 1 HFAF COC(=O)c1nnn(Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1C(=O)OC 1857647974 JICUYUUJGAUCAJ-UHFFFAOYSA-N 417.425 2.752 0 1 HFAF CC(=O)OCC1=C[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1C[C@H]3C[C@@]12CC[C@@]3(O)COC(C)=O 2356336385 MFGBRRYIFWHNIZ-YEIMGMBMSA-N 406.519 2.757 0 1 HFAF Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1C 4093555 LXSDHOLKAREZDD-UHFFFAOYSA-N 409.515 2.897 0 3 HFAF CCN(CC)CCC(=O)N1CCOc2ccc(CN3CCC[C@H](COC)C3)cc2C1 11880799 CUUFVEDZXZHPEV-NRFANRHFSA-N 417.594 2.998 0 1 HFAF COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=O)[C@H]1c1ccc(O)cc1 12352731 RYHLQSVMWLBCJO-HYBUGGRVSA-N 424.449 2.971 0 1 HFAF CC(C)[C@@H](N)C(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1 27862709 QLNOTHFOIILJJZ-LJQANCHMSA-N 401.894 2.633 0 1 HFAF N[C@@H](CC(=O)N1CCC[C@H]1c1nc(N2CCCC2)no1)Cc1cc(F)c(F)cc1F 45245241 BPSHDIZUKOWGSF-DYVFJYSZSA-N 423.439 2.711 0 1 HFAF O=C1C[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(c2ccccc2F)CC1 64417461 NQAGQZDXXWPAAV-DEOSSOPVSA-N 407.489 2.839 0 1 HFAF CCOC(=O)CCCOc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1 114402227 GQKMHHYTBOAOQI-UHFFFAOYSA-N 409.442 2.575 0 1 HFAF Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3C[C@@](C)(CO)C[C@H]3C=C(CO)[C@H]12 238743073 GZSLRRKHFILKBE-JAEVOGBSSA-N 402.487 2.915 0 1 HFAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@]2(C)O[C@@]3(C)[C@@H](C)O[C@@](C)([C@@H]2O)[C@H]3O)c1C 238763165 BHMIDMOHWXULQB-SHKWRRMASA-N 418.486 2.529 0 1 HFAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 299883580 ROOJTLSASZDNMQ-VAMGGRTRSA-N 420.550 2.983 0 1 HFAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2ccc(I)cc2[nH]1 587256914 UXWKTRTVSVMFCX-SNVBAGLBSA-N 401.248 2.769 0 1 HFAF CCOC(=O)CNc1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587570923 JXCFHMFWIJYWIR-GHTZIAJQSA-N 421.409 2.860 0 1 HFAF O=C(C[C@@H]1CCS(=O)(=O)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661263 MQCSXUPEQVVZIF-ZDUSSCGKSA-N 400.431 2.668 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)C1(C)CN3CCN(C1)CC2(C)C3 587796042 ZQAYCBWKIQHDFX-JNVBTBPESA-N 408.359 2.975 0 1 HFAF Cc1ccc2c(c1)[C@]1(N[C@H](C(=O)O)Cc3c1cnc1ccccc31)C(C(=O)O)=CN2C 963235882 WEGVJXFQAUKNLE-GBXCKJPGSA-N 415.449 2.804 0 1 HFAF Cc1noc(C)c1-c1ccc2c(c1)[C@](c1ccccc1)(N1C[C@H](O)C[C@@H]1CO)C(=O)N2 1772583333 GTXKLIRENBGZEF-IECBHUPTSA-N 419.481 2.582 0 1 HFAF CN1[C@H]2COC[C@H]1CC(NC(=O)c1cn([C@@H](F)C(F)(F)F)c3ncccc13)C2 1772592988 UNGRTRDQFJALMZ-PSTGCABASA-N 400.376 2.658 0 1 HFAF COC1=C(C)C(=O)OC1=C1O[C@@H]2CCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@H]3[C@H]2[C@@H]1C 2356390717 JDGNFRYDHRYXNL-WMSUDXNFSA-N 417.502 2.905 0 1 HFAF CC(=O)O[C@]12CCC(C(=O)O)=CC[C@@]13CC[C@H]2[C@@](C)(C=CC=C(C)C(=O)O)OC3=O 2356698514 ZPSQWDVEMDWXPJ-AEMJNJESSA-N 418.442 2.782 0 1 HFAF CN(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1cccc2nsnc12 5013085 VNWHUEOWROPWSK-HNNXBMFYSA-N 416.528 2.506 0 1 HFAF C[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O 6576739 SUCRBKHMVARZDP-VHPWJVAPSA-N 409.433 2.750 0 1 HFAF COc1cc(C[C@@H]2C(=O)OC[C@@H]2[C@@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC 17299847 VJZSYTJVILGESJ-AVYPCKFXSA-N 416.426 2.506 0 1 HFAF biogenic COCCCNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12 20516291 SHNWUSFRQFAMDV-UHFFFAOYSA-N 403.489 2.620 0 1 HFAF NCCC[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 53106926 ZFRSBXVDJVPXFC-GOTSBHOMSA-N 418.541 2.962 0 1 HFAF O=C(O)COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccccc2)CC1 66165929 YQZJYBAYQZZDTH-UHFFFAOYSA-N 402.878 2.690 0 1 HFAF O=C(NC1CCNCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72178596 XDTXKPLMKRTSIC-UHFFFAOYSA-N 406.490 2.926 0 1 HFAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccncc1)[C@@H]1CCCC[C@H]1N2 82205739 ZORADUSEFCHSOE-RTBURBONSA-N 403.486 2.975 0 1 HFAF c1ccc2nc(N3CC(Oc4nccnc4N4CCC5(CC4)COC5)C3)ccc2c1 96168703 VLRCVXNPOWAEPK-UHFFFAOYSA-N 403.486 2.909 0 1 HFAF NCCCCc1c(O)n([C@@H](CC2CCCCC2)C(N)=O)c(=O)n1Cc1ccccc1 169715832 LICMUBHZIVYHQX-FQEVSTJZSA-N 414.550 2.682 0 1 HFAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1 586916403 LZDDXQWQTLVGQB-LJQANCHMSA-N 417.487 2.832 0 1 HFAF CCCOc1cc2nc(CCCNS(=O)(=O)CC)[nH]c2cc1Br 586942604 OCDFKJYBLMVZSQ-UHFFFAOYSA-N 404.330 2.986 0 1 HFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586958246 GZSLDTQXUQQOQF-OAQYLSRUSA-N 423.498 2.863 0 1 HFAF CCOc1cc(/C=C/c2nc3c(O)nc(N)nc3[nH]2)cc(Br)c1OC 586977261 DLQJUCFPUMAXBG-SNAWJCMRSA-N 406.240 2.981 0 1 HFAF O=C(Cc1ccc(Cl)cc1)c1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1 587069916 MIJYHDFPBDZLKW-UHFFFAOYSA-N 419.890 2.663 0 1 HFAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)C(F)(F)C1 587132208 MVUDVXXYZYZXJG-NSHDSACASA-N 401.435 2.936 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)O)[C@@H](C2)C3=O 587439948 XSGXXDSDIIARPO-DGCWBMGLSA-N 403.431 2.523 0 1 HFAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(N)=O 587576524 HEWGSGFVJCTWPF-NZQKXSOJSA-N 421.405 2.968 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@]13N[C@H](C)Cc1cc(Br)c(F)cc13)N2C 587771017 DUHXYXLABPXRGY-OPUGVZCHSA-N 411.315 2.973 0 1 HFAF COc1cc(F)ccc1N=c1nc[nH]c2sc(C(=O)N3CCN(C)CC3)c(C)c12 1857540505 GWCKSTFSCWVVLD-UHFFFAOYSA-N 415.494 2.701 0 1 HFAF Cc1nc(-c2ccccc2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCC(=O)O)n1 2356537900 KLNDUPPCQNTPLH-IPMKNSEASA-N 408.502 2.611 0 1 HFAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)cc(CO)c1O 2356719061 NJSKZUXEYOTKJJ-YKTUVVHCSA-N 418.442 2.691 0 1 HFAF COc1cc([C@@H]2Oc3cc(O)cc4c3C(=C2O)C=C(C(=O)O)O4)cc(OC)c1O 2356875962 ZUKODLNFRYKEPJ-IBGZPJMESA-N 400.339 2.879 0 1 HFAF O=C(c1nc(C(F)(F)F)[nH]c1-c1ccccc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 72141349 LXBHWMNHHBVRTI-AWEZNQCLSA-N 422.407 2.559 0 3 HFAF O=C(NCCc1ccccc1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1 4790375 SVFWFLLZYJLPSS-UHFFFAOYSA-N 405.479 2.772 0 1 HFAF O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCN(c2ccc(F)cc2)CC1 4919220 NJUWPMUIUXDTSW-UHFFFAOYSA-N 406.417 2.631 0 1 HFAF Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1ccnc(N)n1 13649086 DTYALPFWGISACW-NSCUHMNNSA-N 411.460 2.667 0 1 HFAF O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(-c2ccccc2)cc1 13651438 PWSLNEFLESPAKO-QHCPKHFHSA-N 418.474 2.800 0 1 HFAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1C(=O)c2ccccc2C1=O 14675581 SFPQMZXTKGACTN-UHFFFAOYSA-N 411.417 2.736 0 1 HFAF Cc1c(NC(=O)CCCc2nc(-c3ccncc3)no2)c(=O)n(-c2ccccc2)n1C 21523935 ANJGQJVPKLLIMH-UHFFFAOYSA-N 418.457 2.891 0 1 HFAF COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)C(=O)N1CCCC1)CC2 29124116 VRRYLEHGTYQFIS-OAQYLSRUSA-N 412.461 2.939 0 1 HFAF CCc1nc(C(=O)N[C@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)cs1 82070689 VEOCJRVPFGVCTE-OAHLLOKOSA-N 400.548 2.605 0 1 HFAF O=S(=O)(c1ccccc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(Br)cc3[C@H]21 95878787 PXTOKMABBRVFCH-QGTPRVQTSA-N 423.332 2.987 0 1 HFAF COc1cc(-c2coc3c(O)c4c(c(OC)c3c2=O)OCO4)cc(OC)c1OC 95919010 DMGNBUHUECXTQN-UHFFFAOYSA-N 402.355 2.929 0 1 HFAF biogenic,in-vitro Cc1ccccc1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O 114700799 KPPXYLLOKFAUKQ-UHFFFAOYSA-N 417.575 2.811 0 1 HFAF CC(C)N1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1CC21CCC(O)CC1 201213375 YDLBSXQISBBOCG-DNOPENIRSA-N 406.324 2.687 0 1 HFAF COC1=CC=C([C@@]2(O)COc3cc(O)cc(O)c3C2=O)[C@H](OC)[C@H]1CC=C(C)C 238741361 ZSKWYAYSTFDBSF-OTPBECDQSA-N 402.443 2.862 0 1 HFAF CCOC(=O)[C@]1([C@@H]2CCCCCC2=O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963236961 TVCIZISRNGMVHE-BVZALQNUSA-N 410.470 2.742 0 1 HFAF C[C@H](NC(=O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1)c1ccccn1 1772599096 LZIFSWCXEMDLSS-AWEZNQCLSA-N 402.458 2.861 0 1 HFAF O[C@H]1[C@H](n2cc(-c3ccccc3)cn2)[C@H]2OC[C@@H](O2)[C@@H]1NC1CCC(F)(F)CC1 2356568910 GHELROMETDOKBO-CXQPBAHBSA-N 405.445 2.743 0 1 HFAF COc1ccc(C[C@@]2(CCC(=O)N[C@@H](C)c3cn(C)nc3C)CCC(=O)N2)c(F)c1 12053538 LNABHLRNXWGJJM-RCDICMHDSA-N 416.497 2.725 0 1 HFAF CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)CCCc1ccccc1 13833715 WOQJETIRUBNJQZ-MOPGFXCFSA-N 418.534 2.567 0 1 HFAF CN([C@@H]1c2cc(OC(F)(F)F)ccc2OC(C)(C)[C@H]1O)S(=O)(=O)C(F)(F)F 27878903 WLOGAQXDEBDNCN-MNOVXSKESA-N 423.331 2.940 0 1 HFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCCN2)sc1CO 84756746 XEDSYSDQIUMILN-GOEBONIOSA-N 422.938 2.535 0 1 HFAF COc1ccc2cc(-c3cc(CO)nn3-c3cccc(S(N)(=O)=O)c3)ccc2c1 95590205 OSHNLQSWTVHXJG-UHFFFAOYSA-N 409.467 2.841 0 1 HFAF CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95875559 AKLAJPCDHQSIQH-FKBYEOEOSA-N 404.576 2.828 0 1 HFAF O=C(Cc1ccncc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(Br)cc3[C@H]21 95878763 SMISTCVGXCUIKS-YJLNNSPDSA-N 402.292 2.763 0 1 HFAF Cc1cc(C)n(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1 96285832 HFOKVVVCWLIUBP-UHFFFAOYSA-N 419.464 2.759 0 1 HFAF O=C(COc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CCC[C@H]1CO 143355276 OKLFYTBLIURGGP-RBZFPXEDSA-N 407.388 2.827 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cnc4ccccc4c3[nH]2)[C@H](C)O)cc1 586934276 FFESRGIKHZVHAB-KPZWWZAWSA-N 412.471 2.520 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581321 VVOOUZGVWGBKPX-VGSWGCGISA-N 406.394 2.777 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N3CCOCC3)nc2)N1 587777239 ZTXHRRLZJIWUDT-DIFFPNOSSA-N 407.287 2.838 0 1 HFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1nnsc1Cl 963148856 OYUDWMAPAKCWQJ-IONNQARKSA-N 402.885 2.984 0 1 HFAF CN1CCOc2c1cnn1c(-c3ccc4cccc(NC5CCOCC5)c4n3)nnc21 1857561043 IVHFBERBIURXGC-UHFFFAOYSA-N 417.473 2.759 0 1 HFAF CS(=O)(=O)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@@H]2C(=O)O 1857758025 JQTRHVIAMZTMRE-MRXNPFEDSA-N 415.492 2.727 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H](O)C(C)(C)O4 1911586793 WLMWHSDZYWXCHH-AQNXPRMDSA-N 412.438 2.898 0 1 HFAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccccc1 61923469 VRYMZOXOLZQQGL-GOSISDBHSA-N 409.486 2.697 0 3 HFAF CN(CCCc1ccccc1)Cc1cn(C[C@H](O)COC(=O)c2ccccc2)nn1 73197201 AEHNCEPUWNJWSD-QFIPXVFZSA-N 408.502 2.561 0 1 HFAF O=C(Nc1ccnc(NC(=O)[C@H]2C[C@H]2c2nnn[nH]2)c1)c1c(Cl)cccc1Cl 96929465 SXPOSQNAHUKWLG-ZJUUUORDSA-N 418.244 2.896 0 1 HFAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(-c3cc(CO)co3)c2c1=O 115624796 ORKLVYNSBZKWEN-UHFFFAOYSA-N 418.453 2.584 0 1 HFAF CCS(=O)(=O)N1CCC[C@H](Nc2nc(C)ccc2-c2cnc3[nH]ccc3n2)C1 169220788 HLKWWAPBFBSHJI-AWEZNQCLSA-N 400.508 2.554 0 1 HFAF COC(=O)c1cc(Br)cnc1N1CCC(O[C@H]2CCCC[C@H]2O)CC1 169340040 NIZKQHAEPJMOEH-CVEARBPZSA-N 413.312 2.920 0 1 HFAF O=c1n(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2n1CCCC2 169714907 RSHQPXYUIIIOBG-UHFFFAOYSA-N 424.467 2.923 0 1 HFAF CC/C=C\C[C@H](O)CC(=O)O[C@H]1CCN2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 238734323 COEBHSNHYKFGAA-JPSXNCOBSA-N 404.551 2.501 0 1 HFAF O=S(=O)(c1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1)N1CCOCC1 586889299 MEAMKRQZBJFWAJ-XMSQKQJNSA-N 409.511 2.955 0 1 HFAF CCOC(=O)[C@@H]1CN(CC)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587580371 CAPDTDCHYYLPKG-QUZZAMIASA-N 411.454 2.998 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587590183 RSFKKPAUGUJQSB-WMZHIEFXSA-N 421.405 2.546 0 1 HFAF NC(=O)[C@H]1CCN(c2nc(N3C[C@H]4C[C@H]3CO4)c3c(-c4ccccc4)csc3n2)C1 653681033 LHQRHMBBGWFSNY-HRCADAONSA-N 421.526 2.647 0 1 HFAF COC1(OC)CCOC[C@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188376 MKRFBBXNUUAVSB-UKRRQHHQSA-N 409.788 2.562 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nnc(-c2cccc(F)c2)o1 1772610894 ILNTZEINCNMYCW-WDMOLILDSA-N 414.397 2.545 0 1 HFAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3ccc(F)cc3c(=O)n2-c2ncccc21 61921430 OUCSSKIHYSJIEV-GOSISDBHSA-N 402.385 2.653 0 3 HFAF C[C@@]12C(=O)N(CCO)CC(=O)N1C[C@@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 2125962 GPLXEWDJCRMGFO-QMHKHESXSA-N 423.900 2.845 0 1 HFAF biogenic O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1 4054671 PPZNLLMXWQTCFE-TZIWHRDSSA-N 413.905 2.880 0 1 HFAF O=C(NCc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2 4920070 XCJCLOXFDMRLBU-UHFFFAOYSA-N 401.422 2.896 0 1 HFAF C[C@@H](c1ccc(-c2cn(C)c(=O)c(Cl)c2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947721 HVQFKWDYNDVJHE-MIUNTBIASA-N 409.864 2.846 0 1 HFAF COc1cccc2c1OCC[C@H]2CN1CCC2(CC1)C(=O)NCN2c1ccccc1 40640283 HQDLFPOLHWHLGD-SFHVURJKSA-N 407.514 2.990 0 1 HFAF COc1cc(Nc2nc(NCc3ccncc3)n3ccnc3c2C(N)=O)cc(OC)c1 40894736 SWHSEMWBYSTBAM-UHFFFAOYSA-N 419.445 2.596 0 1 HFAF O=C(CSc1nc2ccccc2[nH]1)NN1C(=O)CS[C@@H]1c1ccc(O)cc1 49049086 JHFOSXKKRMJQPS-QGZVFWFLSA-N 400.485 2.666 0 1 HFAF Cc1cnc(C)c(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@@H]3C2)n1 116823132 LKTVZHOJOQJNPL-IRXDYDNUSA-N 418.476 2.898 0 1 HFAF Cc1ccc(-n2nc([C@@H]3CCCNC3)cc2NC(=O)c2cnn3cccnc23)cc1 145870874 KRMRQEBFAUJMKP-MRXNPFEDSA-N 401.474 2.943 0 1 HFAF CCCCCCNC(=O)CC(=O)N[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169325676 VWZYGNQGQIOGPD-KRKDSPDJSA-N 408.539 2.936 0 1 HFAF C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(C/N=c2\c(N3CCCC3)c(O)c2=O)cc1 299814714 STWMCHDWLKCUEX-BHUSMXHFSA-N 409.530 2.884 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2c1 587174534 KITHELVHCZZFDM-HNNXBMFYSA-N 401.467 2.676 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCOCC3)cc1S(C)(=O)=O)O2 587407978 DCXXKCBLWSTRGY-IBGZPJMESA-N 416.499 2.524 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587750440 UGEQKKHQBZPNBT-ASCAZGACSA-N 408.271 2.894 0 1 HFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccccc1 2356286468 XNPWOHPBNXQDAB-QIJZPMMNSA-N 402.608 2.794 0 1 HFAF COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(C(=O)c3ccccc3)CC2)cs1 2356744398 DMEICSOSMUNWKQ-SFHVURJKSA-N 415.559 2.878 0 1 HFAF O=C(Cn1cnc2c(OCc3ccccc3)ncnc21)NCc1nc2ccccc2[nH]1 61947317 SFMSCKZRERGQRG-UHFFFAOYSA-N 413.441 2.598 0 3 HFAF COc1ccc(CN(CCN2CCOCC2)C(=O)c2cc(F)ccc2F)cc1OC 201473847 VECURYFEZYZHOE-UHFFFAOYSA-N 420.456 2.957 0 3 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H]3COC[C@H]32)OCO4)cc(OC)c1OC 254046578 FWDFUPDYYVFPPF-LYDRAKHJSA-N 400.427 2.883 0 3 HFAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4075562 ALSLVIVUQLSWTO-RZUBCFFCSA-N 420.513 2.629 0 1 HFAF CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)cc1OC 6595938 QTUWSKMSFWZRMM-JPYJTQIMSA-N 419.481 2.890 0 1 HFAF biogenic CN(C(=O)Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)C1CCCCC1 6739157 WKKLYWWRMMRJHY-ROUUACIJSA-N 421.588 2.701 0 1 HFAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cc(C)ccn2)CC1 40872536 BMVNEMJFIMZYNW-UHFFFAOYSA-N 415.559 2.893 0 1 HFAF COc1ccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1 49032558 JGIUHGMJISMBTR-UHFFFAOYSA-N 412.425 2.837 0 1 HFAF Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C(=O)N2CCCCC2)c1 82146383 AYIKAECYAYSKGF-GOSISDBHSA-N 407.518 2.780 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95797669 AOKGSURHFATOCD-SCTDSRPQSA-N 421.335 2.527 0 1 HFAF Cc1nnc(-c2cccn(C[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2=O)[nH]1 115737195 PAIAJJFPYBWMBV-KSSFIOAISA-N 417.872 2.712 0 1 HFAF Cc1ccc(O[C@@H]2COC[C@H]2O)cc1-c1nnc2c(C)nc3ccc(C4CC4)nc3n12 145735799 DJXXFFAIELEXJW-WOJBJXKFSA-N 417.469 2.972 0 1 HFAF COC(=O)CCCC(=O)O[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)/C=C\[C@@H](O)[C@@H]2C1 169354488 DQTOEHRRZHWKST-PMWHCOOVSA-N 408.491 2.857 0 1 HFAF O=c1n(CCCCN2CCN(c3cccc(Cl)c3)CC2)c(O)c2n1CCCC2 169714868 GEJHUUVRXKMAAI-UHFFFAOYSA-N 404.942 2.948 0 1 HFAF CC(=O)N[C@H](Cc1nc2cccc(C(N)=O)c2[nH]1)c1ccc(Br)cc1 586986017 UHSYJPULISULAR-OAHLLOKOSA-N 401.264 2.844 0 1 HFAF O=S(=O)(NCc1nc2cc(Br)cnc2[nH]1)c1ccc(F)c(F)c1F 587133865 FKECYLDKMBVHKA-UHFFFAOYSA-N 421.198 2.616 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2ccc(I)cc21 587387249 PAHHTTUREXTEGA-QGZVFWFLSA-N 420.206 2.995 0 1 HFAF Cc1c2c(nn1Cc1ccccc1)C(=O)N([C@H]1COc3ccccc3N(C)C1=O)CC2 1772638373 MDDHOJGACPRKMS-FQEVSTJZSA-N 416.481 2.662 0 1 HFAF C[C@@H](CC(=O)N1CCC(O)([C@@H](C)n2cnc3cc[nH]c3c2=O)CC1)c1ccccc1 1857751430 FGARYGIHRMNYCL-DLBZAZTESA-N 408.502 2.833 0 1 HFAF COc1ccc(C(=O)N2C[C@H]3C[C@H]2CN3C(=O)c2ccc(OC)cc2F)c(F)c1 1911575022 QLBWOMPGMKHUDN-BETUJISGSA-N 402.397 2.721 0 1 HFAF CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cccc(F)c3)ccc21 3959019 XJATYTPBLAIOJV-UHFFFAOYSA-N 404.463 2.927 0 3 HFAF COc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1 36387409 SJBNFMIRSTVVCH-UHFFFAOYSA-N 401.422 2.662 0 3 HFAF COc1cc([C@H]2OC[C@]3(OC(C)=O)[C@H]2CO[C@@H]3c2ccc(O)c(OC)c2)ccc1O 6363525 NATDFORNCKZPCI-RGXPITOMSA-N 416.426 2.876 0 1 HFAF in-man CS(=O)(=O)c1ccc(-c2cc3c(cc2CN2CCC[C@@H](CO)C2)OCO3)cc1 13530487 VJUOXROMFZSSBO-OAHLLOKOSA-N 403.500 2.690 0 1 HFAF COc1ccc(C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CSCC(=O)O)CC(C)C)cc1 28115252 BGUXUXBXEYIEGA-SJLPKXTDSA-N 422.547 2.649 0 1 HFAF COc1cccc2[nH]cc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 28826951 BPXPAHHGBSRISR-OAHLLOKOSA-N 413.499 2.712 0 1 HFAF NS(=O)(=O)c1ccc2c(c1)[S@](c1ccc(Cl)c(Cl)c1)=NS2(=O)=O 73162462 KCLAOLNPWHQHQJ-OAQYLSRUSA-N 411.313 2.563 0 1 HFAF O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)ccn1)c1cccc(F)c1 73219236 KKJUHFUYRZTCSN-QHCPKHFHSA-N 419.460 2.833 0 1 HFAF O=C([C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1)N1CCCNCC1 82085315 PPYLXBIHOCVQCM-KRWDZBQOSA-N 418.950 2.890 0 1 HFAF O=C(NCCCN1CCCC1)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085351 YDWYGQLDIDHJQA-INIZCTEOSA-N 402.520 2.610 0 1 HFAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@@H]([C@@](C)(O)CCCCO)O3 85595077 BOXWJDJXOPFDHF-AVRDEDQJSA-N 404.459 2.765 0 1 HFAF biogenic,in-vitro C=CC(=O)NCCCC[C@H](NC(=O)OCc1cccc(C(F)(F)F)c1)C(=O)O 95561502 KMBMZEKBZIISBF-AWEZNQCLSA-N 402.369 2.857 0 1 HFAF CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1 168946009 ROEWBSDPRROMGI-AWEZNQCLSA-N 400.508 2.636 0 1 HFAF C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1 221123466 GZQHKBFOERBNAG-GUYCJALGSA-N 422.342 2.621 0 1 HFAF O=C(O)CCC/C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)COc1ccc(F)cc1 261087602 CVJGVCBPOYDYKS-JFAKSZOISA-N 408.466 2.681 0 1 HFAF in-vitro CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3cnc(O)nc3O)c2)cc1 299839780 ZDYHHMHXNVBIAM-UHFFFAOYSA-N 423.429 2.957 0 1 HFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 299886946 YBKFQMSWLKTWKU-XLBJILASSA-N 414.502 2.918 0 1 HFAF CCc1c(CC(=O)N[C@H]2CCOC2=O)nc2cccc3c2c1-c1ccccc1C3=O 587105047 ZTYMQUAJAGDKNF-SFHVURJKSA-N 400.434 2.983 0 1 HFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(C(F)(F)F)cnc2[nH]1 587227234 JRVMDELVOZXPJU-UHFFFAOYSA-N 407.352 2.519 0 1 HFAF CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1 653764990 RDKDYHSGXSLFMJ-LAQFHYBYSA-N 401.417 2.791 0 1 HFAF C[C@@H](NC(=O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1)c1nccs1 1772570110 RVBDQUZBSMCHTI-GFCCVEGCSA-N 408.487 2.922 0 1 HFAF O=C1NCCn2c(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc3cncc1c32 1857567325 VCRDTLJINKEJSZ-UHFFFAOYSA-N 409.877 2.848 0 1 HFAF COC(C)(C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(=N)[nH][nH]2)CC1 1857597811 AKELOESQUAWOOK-UHFFFAOYSA-N 406.962 2.809 0 1 HFAF COc1ccc(S(=O)(=O)N2C[C@H](F)[C@@H](OCc3nc4ccccc4n3C)C2)cc1 2356309129 BURXNUZOIYNCOB-LPHOPBHVSA-N 419.478 2.510 0 1 HFAF O=C(c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)N1CCOCC1 13488921 SUSCRCGESBAMOT-UHFFFAOYSA-N 410.514 2.927 0 1 HFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(OC)cc3c1c2CCC3 26391124 PXLDLTWSTARYPD-DEOSSOPVSA-N 418.449 2.577 0 1 HFAF NC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc2ccccc2c1 35932771 YHZMAPQESSCBOE-OAQYLSRUSA-N 405.479 2.922 0 1 HFAF CN(C)Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 40939974 DGAWUPZWGOHIQW-UHFFFAOYSA-N 407.967 2.908 0 1 HFAF Cc1c2c(n3c1CC(=O)NCC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71340963 LBGPEPJOIBLZBU-ZDUSSCGKSA-N 422.529 2.903 0 1 HFAF O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccccc1 73165483 MZQDBGVUOJXXNI-UHFFFAOYSA-N 414.464 2.837 0 1 HFAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H]3C(=O)NCCCN3CCCC3)co2)cc1 82073059 DFUWPNBYWFCRCM-HXUWFJFHSA-N 410.518 2.857 0 1 HFAF COc1ncccc1-c1ccc2nc(Nc3cc[nH]n3)c(-c3nc(C)nc(N)n3)n2c1 95557257 OEYUWZFJYRUVIQ-UHFFFAOYSA-N 414.433 2.614 0 1 HFAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccccc1 95675736 SDPGYCOKVZGVFV-AHRSYUTCSA-N 415.465 2.562 0 1 HFAF COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1 95899354 FJDNYMFDFWHZHG-DOSUHQCWSA-N 418.490 2.698 0 1 HFAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C(=O)[C@@H]3O 118924459 MUKLYGDZYBKLNY-KKJTVWOLSA-N 422.562 2.628 0 1 HFAF CN1C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@]12C(=O)Nc1ccc(Cl)cc12 169356829 VBNFXJIUPYMOSA-OWZDWXTDSA-N 416.264 2.892 0 1 HFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccccc3)cc21 218999804 HHAFFIKQZNSDIS-WIYYLYMNSA-N 422.573 2.605 0 1 HFAF Cn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CC4(CCCCN4)C3)n2)cn1 224886873 GDNKMWJOEGMBMT-UHFFFAOYSA-N 400.490 2.548 0 1 HFAF COC(=O)C[C@]1(C(OC)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351503 UVLRFWUFIQSUFM-NQIIRXRSSA-N 404.390 2.811 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587793665 SDORXYFYBDOMLG-DGIBIBHMSA-N 423.282 2.771 0 1 HFAF COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1cccc(Cl)c1 1772582469 OJFGNMGXEFFWDC-UHFFFAOYSA-N 410.861 2.931 0 1 HFAF CC[C@H](Cc1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1 1857558384 WCGVNOXIQYDYLH-CVEARBPZSA-N 416.547 2.931 0 1 HFAF COC(C=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12)OC 2356454341 IHLICQZFMFYTOA-VEHDBQEHSA-N 420.502 2.690 0 1 HFAF COc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)NCc2ccccn2)c(OC)c1 263592254 LEZRGZQBGYDUTI-VUEDXXQZSA-N 407.470 2.792 0 3 HFAF CCOC(=O)CNc1cc(N2CCOCC2)cc(CCc2nc(C)c(CC)o2)n1 43122081 SMLNFLDVEZZGKG-UHFFFAOYSA-N 402.495 2.537 0 1 HFAF O=C(O)COCCNC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 49067968 MPUFBWRBZTXTHF-UHFFFAOYSA-N 415.490 2.608 0 1 HFAF COCCCNC(=O)[C@@H]1CCCN1c1nc(-c2ccc(NC(C)=O)cc2)cs1 82195559 HKJNDVYNIYYTGN-SFHVURJKSA-N 402.520 2.890 0 1 HFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)cc1 95716844 DRYIZASVXTYFJQ-MRUHUIDDSA-N 413.518 2.539 0 1 HFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C 95732461 VRPITXDQEALDAT-XGHQBKJUSA-N 418.559 2.684 0 1 HFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccc(CO)cc3)C(C)(C)C2=O)cn1 116675121 SQJBFEHBIKGQNS-UHFFFAOYSA-N 423.473 2.776 0 1 HFAF C[C@@H](O)C[C@@H]1C[C@@H](O)/C=C/C=C\C=C/C[C@@H](O)C[C@@H](O)C/C=C\C=C/C=C\C(=O)O1 169293904 SEDBAVXIUFCBOQ-PSECWKMTSA-N 418.530 2.663 0 1 HFAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccnc3)cc2[nH]1 226074819 FSSSSCMWCSNADZ-QFIPXVFZSA-N 415.409 2.990 0 1 HFAF O=C(O)CCC/C=C/C[C@@H]1[C@H]2CC[C@@H](O2)[C@H]1CNC(=O)C(=O)Nc1ccccc1 299812721 PTHGQRLRBSEGBU-WOOWRAPPSA-N 400.475 2.736 0 1 HFAF COC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1cc(C)cc(N)c1O2 587396890 WUTWCDAUTVAKIR-QVKFZJNVSA-N 404.463 2.854 0 1 HFAF Nc1c(O)cccc1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@@H](N)C(=O)O 587622926 JYLPHETXSIDYBL-CQSZACIVSA-N 416.235 2.846 0 1 HFAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)C(=O)Nc1c(F)cc(F)cc12 962718201 YVEPCFYQYRCGBM-CXAGYDPISA-N 416.277 2.917 0 1 HFAF Cc1c2c(nn1C)[C@@](C)(c1c[nH]c3c(Br)cccc13)N[C@H](C(=O)O)C2 962720123 ZAVSXFYXXJJLPB-KBXCAEBGSA-N 403.280 2.835 0 1 HFAF Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)c2ccccc2C(=O)c2c(O)cccc21 963487209 CQENKAIAAQVRDP-BXKMTCNYSA-N 401.418 2.841 0 1 HFAF COCOc1c([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccnc1Br 963511640 UOJUDZYCVGMHFY-DZGCQCFKSA-N 423.263 2.529 0 1 HFAF CCOC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@H]1c1cc(=O)oc2ccc(Cl)cc12 1772609442 MSBCSXOWNZAINE-OAHLLOKOSA-N 401.806 2.736 0 1 HFAF Cc1cc(C)n2nc(-c3ccc(CCCF)cc3)c(CC(=O)N3CCNCC3)c2n1 1772649244 FTJIUZODSOPRLJ-UHFFFAOYSA-N 409.509 2.890 0 1 HFAF O=C(O)CCCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=C[C@@H](O)CCOc1ccccc1 2356710226 UUTUTDVOWPRLDV-BLCKVISQSA-N 404.503 2.932 0 1 HFAF O=C(NC1CCCC1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(COc2ccccc2)nn1 2356850657 PSDQEXGABUAJHT-RBDMOPTHSA-N 409.534 2.626 0 1 HFAF CC[C@H](C)[C@@]1(OC)NC(=O)[C@@H](Cc2ccccc2)n2c1nc1c(c2=O)C=CC=CO1 2356862798 UNKBGIGJMVVZES-HOSQHVHZSA-N 407.470 2.922 0 1 HFAF COc1cccc(NC(=O)C2=COC3=NC(=O)N(Cc4ccc(F)cc4)CCN23)c1 205234819 IBIYDTIPEONRFH-UHFFFAOYSA-N 410.405 2.938 0 3 HFAF Cc1cc(C)c2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 13561151 JYKKHTPNZTYTKR-AJXXGZDZSA-N 420.358 2.649 0 1 HFAF O=C(O)CCCCC[C@@H](CNS(=O)(=O)c1ccc(C(=O)O)cc1)c1cccnc1 13730244 HXTJXSKYENGGNJ-KRWDZBQOSA-N 420.487 2.877 0 1 HFAF Cc1nnsc1C(=O)N[C@@H]1CCN2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@@H]2C1 25184925 KZKPTZYAKDAZHB-ZBFHGGJFSA-N 413.503 2.700 0 1 HFAF biogenic COC(=O)[C@@H]1C[C@H](N(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 36221578 QFWDZXVIJNCCSH-AGQYDFLVSA-N 417.502 2.999 0 1 HFAF O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2cccc(O)c2)CC1 64593788 CPQQTHWKRUEQRK-UHFFFAOYSA-N 424.526 2.894 0 1 HFAF Nc1cnc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1 66074677 GTSVWFMEUUHFOQ-UHFFFAOYSA-N 400.446 2.644 0 1 HFAF CCCCn1c(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)n[nH]c1=S 73197753 TWZRZQDYVUQEGV-UHFFFAOYSA-N 414.553 2.599 0 1 HFAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@H]1CC(=O)[C@H](O)[C@@H](C)O1 84602146 CFHMTDWOLGJZEJ-LMCQJGHKSA-N 412.394 2.660 0 1 HFAF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C(=O)O)cc1)C1=C(O)CC(C)(C)CC1=N2 103663295 JXPYJYRKCUKQFV-HNNXBMFYSA-N 409.442 2.632 0 1 HFAF c1ccc(Cc2c(N3CCOCC3)nc(-c3ccccn3)nc2N2CCOCC2)cc1 116190605 FISYWANMDJNKHH-UHFFFAOYSA-N 417.513 2.803 0 1 HFAF COc1cc(Cn2nnnc2C(=O)CC(=O)c2c[nH]c3ccccc23)cc(OC)c1 137567695 FVQFJBBTHRJEQI-UHFFFAOYSA-N 405.414 2.676 0 1 HFAF C[C@H](O)C[C@H]1C[C@H](O)/C=C/C=C/C=C/C[C@H](O)C[C@@H](O)C/C=C/C=C/C=C/C(=O)O1 255264303 SEDBAVXIUFCBOQ-CSVLAXTESA-N 418.530 2.663 0 1 HFAF Nc1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c2ccccc2c1 587251347 DOMMBHQFBAFZHB-UHFFFAOYSA-N 408.483 2.986 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC)c(CS(C)(=O)=O)c1)[C@@H](C2)C3=O 587447511 AUDHPOBHMODWGJ-KKSFZXQISA-N 402.468 2.911 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(O)c(C(N)=O)cc32)N1 587751875 ZMLJNNOWKPTWFO-HOGDKLEQSA-N 420.282 2.902 0 1 HFAF O=S(=O)(c1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1)N1CCOCC1 587781431 VDLLDCRWXAHLNL-DAXSKMNVSA-N 413.499 2.814 0 1 HFAF CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1 1857545925 HQPYHGXLGJSYMM-UHFFFAOYSA-N 408.526 2.505 0 1 HFAF COc1cccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)c1 1857600420 QUKJWPJZAKYELW-UHFFFAOYSA-N 403.446 2.775 0 1 HFAF FC(F)(F)c1nc2ccccc2n1CCn1cnc2c(N3CCOCC3)ncnc21 1857756814 FKVKDHCVZOARRE-UHFFFAOYSA-N 417.395 2.732 0 1 HFAF CCOc1ccc2nc(N3CCC(C(=O)NCCn4cccn4)CC3)nc(C)c2c1 14972037 QEPBLLOOSHKBEH-UHFFFAOYSA-N 408.506 2.566 0 1 HFAF O=C(C1CCC1)N1CCc2cc(S(=O)(=O)N3CCn4c3nc3ccccc34)ccc21 34859915 LOEVAFXWLBCMGU-UHFFFAOYSA-N 422.510 2.934 0 1 HFAF CCCNc1cnc2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(CC)CC 38559885 CFRLCDDUWRNXPN-SFHVURJKSA-N 424.549 2.668 0 1 HFAF Cc1c(N2C(=O)C(Cl)=C(NCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C 64454472 VNSOOJLBTFZZMB-UHFFFAOYSA-N 422.872 2.598 0 1 HFAF Cc1noc(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)c1C 72181516 HMWMLVSCZSEXGQ-UHFFFAOYSA-N 401.444 2.883 0 1 HFAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](c1nc(C(=O)N(CC)CC)co1)C(C)C 103185881 NSYOAAPDCOAOJB-WBVHZDCISA-N 410.515 2.624 0 1 HFAF CC1(C)C[C@H]2[C@@H]1CC[C@@]1(O)C[C@@]2(C)CC[C@@H]1N(O)c1ccc(C(=O)NCCO)cn1 169295814 PRTWBOPTBXPVPM-RBOGUZDDSA-N 417.550 2.745 0 1 HFAF O=C(c1ccccn1)N1CCN(C[C@@H](NCc2ccccn2)c2ccc(F)cc2)CC1 198335595 XWZXSKJTJMAUGP-HSZRJFAPSA-N 419.504 2.905 0 1 HFAF CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(-c4ccco4)c23)c1 199029075 POFMJJCZZYDTJE-UHFFFAOYSA-N 412.475 2.936 0 1 HFAF C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205033297 VNLUZPUDRNBAPR-PFSWGADMSA-N 403.446 2.657 0 1 HFAF O=c1nc(N2C[C@@H]3C[C@H]3C2)[nH]c(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 220612806 AQFZRCOOHPOWAJ-YESZJQIVSA-N 402.502 2.605 0 1 HFAF CCOC(=O)CCC(=O)NC[C@@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426677 APJFENLZXIUEOY-IVZQSRNASA-N 403.475 2.687 0 1 HFAF O=C1C[C@](c2ccc(N3CCOCC3)cc2)(C(O)O)Oc2c1ccc1c2CCCC1 587518294 FEEXJIUUBHPOJO-DEOSSOPVSA-N 409.482 2.573 0 1 HFAF COC(=O)Cc1cc(OC)n(-c2cc3cnccc3c(Br)n2)c1OC 587939254 BFRXHFIZSCODIB-UHFFFAOYSA-N 406.236 2.916 0 1 HFAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)Nc1nc(-c2ccccc2)cs1 618014693 XJJXRUFOKDLCBP-ZUEVXXBESA-N 407.499 2.957 0 1 HFAF CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(C2)NCCc2c1sc(C)c2C 963004185 BFJBNKFLBSYYGR-FSSWDIPSSA-N 419.543 2.962 0 1 HFAF Cc1nc(N)nc(N)c1C(=O)N1CCN(c2cc(Cl)ccc2-c2ccccn2)CC1 1772608622 MUXOZFYAJYQSMH-UHFFFAOYSA-N 423.908 2.627 0 1 HFAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C2CC2)[C@H](C)C(=O)N3C)cc1 1857746314 SXNBVSCKHTUCQL-CYBMUJFWSA-N 401.488 2.830 0 1 HFAF Cc1nc(NC(=O)[C@H](C)N)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1 1857750172 BLLWLBULZYSIAH-NSHDSACASA-N 417.516 2.600 0 1 HFAF CC(C)C[C@H](c1nnnn1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 20140907 JJPGBMWUDLNOQC-LJQANCHMSA-N 408.506 2.860 0 3 HFAF CCCCN1C(=O)[C@@H](CC(=O)NC2CCCCC2)CC(C(=O)N2CCOCC2)=C1C 95571218 RDXASMKQSJJMGF-GOSISDBHSA-N 419.566 2.607 0 3 HFAF C[C@H]1CCC[C@H](NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)[C@@H]1C 6893452 TUGIFCOQYQDCMZ-GUTXKFCHSA-N 410.561 2.836 0 1 HFAF CON(C)C(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C 13740286 LRUKRYSFUMBIKG-JJXSEGSLSA-N 414.287 2.877 0 1 HFAF CC[C@@H]1CN(C(=O)N2CCOCC2)CC[C@H]1CC(=O)NCc1ccccc1OC 25429402 IETOUBYBANEGCF-MSOLQXFVSA-N 403.523 2.502 0 1 HFAF biogenic O=C1N=C(O)C[C@@]12c1ccccc1S(=O)(=O)N2Cc1cccc(Br)c1 27524010 UTXKGRLFBFCQIH-QGZVFWFLSA-N 421.272 2.736 0 1 HFAF COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(=O)O)c1OC 34801935 CLSMEMYGPZEWAQ-UHFFFAOYSA-N 404.467 2.663 0 1 HFAF COC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCc3ccccc3)n(C)c2)n(C)c1 43077068 MYCWLMFCLAQBFE-UHFFFAOYSA-N 423.473 2.767 0 1 HFAF CCOc1cnc2c(C(=O)N(CC)CC)c(N3CCN(C)CC3)c3cccnc3n12 45245891 KHBJLDOAINAKSS-UHFFFAOYSA-N 410.522 2.515 0 1 HFAF COc1cc2nc(NC[C@@H](O)CO)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82126696 ACKBGMIHCRSNHU-GDBMZVCRSA-N 412.490 2.628 0 1 HFAF O=C(NC[C@H]1CCCO1)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(O)cc2)cs1 82193831 DYASALQZQATPSQ-SJORKVTESA-N 413.503 2.557 0 1 HFAF CC(C)Oc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1 84668835 DTXBFSJBRGLOHO-UHFFFAOYSA-N 402.280 2.587 0 1 HFAF in-vitro Cc1cc(OC(=O)OCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1 95555489 QJPDIDLDHXPDID-HNNXBMFYSA-N 424.366 2.652 0 1 HFAF O=C1CN(Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@H](CO)N12 95795458 ACSAQYGTITWZNF-QWFCFKBJSA-N 401.304 2.620 0 1 HFAF COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2CC1CCOCC1 95894683 AFQXRQVCBDZENT-WMTXJRDZSA-N 422.525 2.911 0 1 HFAF C[C@H](O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c(C2CCCC2)n1 101585159 AMSDAXGEMBQOCX-WMIDUBEISA-N 414.550 2.596 0 1 HFAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(=O)O)c2)ncn1 142246788 KQHOYQIJZWBWKF-UHFFFAOYSA-N 408.462 2.790 0 1 HFAF Cn1nnnc1[C@](C)(CC1CC1)NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1 146186918 SMTYGFJYRTUBLQ-SFHVURJKSA-N 424.427 2.869 0 1 HFAF Cc1ccc(-c2nnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)o2)cc1 218235602 FXPWKPAUTKSPOQ-GZBFAFLISA-N 410.434 2.714 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc([C@H]3CC3(F)F)n2)cc1OC(F)F 653664377 QUSVORHNBLUKAM-GARJFASQSA-N 411.359 2.822 0 1 HFAF COC(=O)c1ccc(C(=O)N2CCC(NC(=O)c3cc4ccccc4[nH]3)CC2)cc1 1772650467 DBRZDYJXCYHSQZ-UHFFFAOYSA-N 405.454 2.989 0 1 HFAF COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccco4)[C@@H](O)CC[C@H]32)O1 2356313091 POVQNFUCDHPURN-PULAGJIDSA-N 421.534 2.867 0 1 HFAF CN(Cc1ccccc1F)C(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@H]13)O2 263590772 PEZKTWLGMLPVLO-YOEKFXIASA-N 406.457 2.766 0 3 HFAF CN(C)c1ccc(C2=NOC[C@@]2(C)C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 769670 JTTLUJMCNZWSEU-OPAMFIHVSA-N 416.522 2.619 0 1 HFAF N=C(N)c1cccc([C@H]2Oc3ccccc3N(CCCCCN3CCOCC3)C2=O)c1 12355162 HTSLTPZBBZPAAC-JOCHJYFZSA-N 422.529 2.940 0 1 HFAF O=C(COc1ccccc1I)NCCc1nc2ccccc2[nH]1 71749919 JLHOPDOPALILDJ-UHFFFAOYSA-N 421.238 2.905 0 1 HFAF O=C(CN1CCCN(c2ccccc2)S1(=O)=O)NC12CC3CC(CC(C3)C1)C2 84670892 FDSDATSEVBMJRM-UHFFFAOYSA-N 403.548 2.529 0 1 HFAF COc1ccc(C[C@@H]2CCn3nncc3COC[C@@H](c3ccccc3)NC2=O)cc1 95661032 WNFNVPZQFJUKBE-UGKGYDQZSA-N 406.486 2.923 0 1 HFAF C[C@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)NOCC(=O)O 103198172 DQOOWYCQIUHVOE-NSHDSACASA-N 417.805 2.975 0 1 HFAF CCCS(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(N)ccc2CC3)cc1 149891251 IYFYRMZYPBQELA-UHFFFAOYSA-N 410.499 2.503 0 1 HFAF O=C(C[C@H]1CCOC1)N1CC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 165827115 AOQGPEWNAQNTNE-MRXNPFEDSA-N 422.485 2.646 0 1 HFAF COCC(=O)N1CCC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166455940 XMSWSBVCQVRKNT-FQEVSTJZSA-N 410.474 2.646 0 1 HFAF CCn1cc(-c2cc3c(-c4cccc(N5C[C@@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1 205265241 HOPGMCWYVDUYNO-CABCVRRESA-N 406.469 2.779 0 1 HFAF CCOc1ccc(C2CN([C@H](C)c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205424653 OVJMVQAGLLBCOU-OAHLLOKOSA-N 423.517 2.871 0 1 HFAF O=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2ncccn2)CC1)OCO3 206569218 DYUPTMRUBYZMEQ-UHFFFAOYSA-N 406.486 2.953 0 1 HFAF COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cncc(OC)c4)cc23)CC1 221887838 CSEMNQRANZNKJH-UHFFFAOYSA-N 423.517 2.722 0 1 HFAF C[C@H](O)CN1CCN(CC[S@](=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 224993694 PHGOEMMHIGVMIN-ADKRDUOOSA-N 422.541 2.801 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Cl)c(C)c3[nH]2)[C@H](C)O)cc1 586936755 KFJQOSLQZNFTCJ-APPDUMDISA-N 409.895 2.934 0 1 HFAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1)N1CCC1 586955292 NODOXONABXDLCY-UHFFFAOYSA-N 403.851 2.860 0 1 HFAF CN(C)c1ccc([C@]2(C(O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587568203 AZTQIWZBWZYMFY-CVDCTZTESA-N 407.422 2.626 0 1 HFAF CCOC(=O)CCCC(=O)NC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573611 TUHMHCKBGIQFOL-FXAWDEMLSA-N 413.426 2.572 0 1 HFAF COc1cc(CCC(=O)C[C@@H](O)CCc2ccc(O)c3c2CC[C@H](O)O3)ccc1O 2356741275 ZBMPEHDDSMHNHD-HTAPYJJXSA-N 416.470 2.635 0 1 HFAF NC(=O)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCc2ccc(CO)cc2)O1 13656560 NAPPFTPKUGKSKQ-HRAATJIYSA-N 407.422 2.701 0 3 HFAF O=C1NCN(c2ccccc2)C12CCN([C@@H](c1nnnn1C1CCCC1)C1CC1)CC2 95569875 DOINNQDIMFHUDC-HXUWFJFHSA-N 421.549 2.668 0 3 HFAF Cc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NC[C@H]4CCCO4)=CC3=N2)cc1 263592308 PFGVHWMDPDJUOX-HLLBOEOZSA-N 408.424 2.769 0 3 HFAF COc1cc2c(c(CCC(C)(C)O)c1OC)O[C@@H]1c3ccc(O)cc3OC[C@]21O 14713075 WBVOLBHXLNDIRL-IRLDBZIGSA-N 402.443 2.827 0 1 HFAF biogenic CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2cc(-c3ccccc3)nn2)cc1 25427876 PGYSSCHDYHKKDZ-LDVJMBRRSA-N 405.502 2.508 0 1 HFAF biogenic CCOC(=O)c1cc(NC(=O)c2ccsc2)ccc1OC[C@H](O)CNC(C)C 25979973 XSPNZWPWUVILJF-MRXNPFEDSA-N 406.504 2.915 0 1 HFAF CCOC(=O)CC(=O)N1[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)OCO3)OCO4 27859003 AXSFJPVMXPCTEH-IRXDYDNUSA-N 423.421 2.820 0 1 HFAF COc1ccc2c(=O)c(-c3ccc(OC[C@@H](O)CN4CCOCC4)cc3)coc2c1 49037028 NVNHDIMZNAXCPO-KRWDZBQOSA-N 411.454 2.541 0 1 HFAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](C(C)C)N3)cc1 82206215 IZZKFVFSZSLVOH-LJQANCHMSA-N 421.501 2.524 0 1 HFAF CC(C)c1ccc(NC(=O)c2cccnc2)c(N2CCN(S(C)(=O)=O)CC2)c1 84619809 MAKHPQKFKPEFTJ-UHFFFAOYSA-N 402.520 2.539 0 1 HFAF CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2ccc(OC)c(OC)c2)ON1C 95591862 YFWWDVNIWLXSBO-CVEARBPZSA-N 402.384 2.870 0 1 HFAF CC(C)C[C@H](CO)Nc1nc([S@](=O)Cc2ccccc2)nc2[nH]c(=O)sc12 95605602 QORPNJQYKGLIAV-QWVSSGJLSA-N 406.533 2.506 0 1 HFAF CCn1c(=O)/c(=C2\Sc3c(F)cccc3N2C)s/c1=C\c1cccc[n+]1CC 103247359 OJBMANCVOZWHLM-XUTLUUPISA-N 414.551 2.513 0 1 HFAF CC(C)(C)COc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142951924 URZPEGGUMAIOJZ-KRWDZBQOSA-N 400.475 2.686 0 1 HFAF CC(C)(C)S(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(-c3ccc(F)cn3)no2)CC1 147412910 YVMZUHMQKYRJHD-XBXGTLAGSA-N 411.503 2.959 0 1 HFAF Cc1ccc(-c2n[nH]c3cnc(-c4cnn(C)c4)cc23)nc1N1C[C@@H](N)C[C@@H](F)C1 205259534 LGXKCOCTCFMWHJ-CABCVRRESA-N 406.469 2.604 0 1 HFAF CN1C(N)=N[C@](C)(c2cc(-c3cc(-c4ccccc4)on3)ccc2F)CS1(=O)=O 208992979 TZRBTIDEKGRNBH-FQEVSTJZSA-N 414.462 2.953 0 1 HFAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219958503 WDFCEBWMCPQIFZ-XBIRKDKFSA-N 404.544 2.985 0 1 HFAF in-vitro CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(c5ncccn5)CC4)ncn3)c2c1 225562304 OKQLPDKIGFLLCU-UHFFFAOYSA-N 416.489 2.924 0 1 HFAF COc1cc([C@H]2O[C@@H](O)[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)ccc1O 238760332 DQFGZXKOVWIUGY-JUUUHNSBSA-N 404.415 2.517 0 1 HFAF CC1=C[C@@H]2/C=C(/C)CC[C@@H](O)[C@H](O)/C=C/C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 238786838 TYOGSRFPSVCJQL-JOFVBDNZSA-N 417.546 2.659 0 1 HFAF COCC(=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C 299819657 BALWKTONWZMQEC-UHFFFAOYSA-N 417.547 2.681 0 1 HFAF COc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1C[S@@](=O)CC(=O)O 587411387 ZIXXLWMLFFLSSJ-ONOMSOESSA-N 417.483 2.800 0 1 HFAF Cc1cc(-c2nc3cnc(N4CCOCC4)cc3n2Cc2ccccc2)cn(C)c1=O 1772592386 DMEDJCNFQDKWLR-UHFFFAOYSA-N 415.497 2.990 0 1 HFAF CC=C1CN2CC[C@]34c5ccc(OC)cc5N(C(C)=O)[C@H]3[C@H](COC(C)=O)[C@H]1C[C@@H]24 2356768438 NZEPPVOKCINCGE-QENKCHOGSA-N 410.514 2.902 0 1 HFAF O=C(c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccnc2)=NO1)N1CCOCC1 12477322 RJVWINPLLOGVBY-IBGZPJMESA-N 417.469 2.611 0 3 HFAF CCCCOP(=O)(COCCOn1cnc2c(N)ncnc21)OCCCC 28768403 WKHUDYOMZLMHRQ-UHFFFAOYSA-N 401.404 2.638 0 1 HFAF CN1CCC(C(=O)N2Cc3c(n[nH]c3NC(=O)NCc3ccccc3)C2(C)C)CC1 38899033 ZCUPTZASSFWMPJ-UHFFFAOYSA-N 410.522 2.651 0 1 HFAF COCCN(CCCF)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12 71330633 WNKGAMFIVPSMFX-UHFFFAOYSA-N 402.474 2.933 0 1 HFAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CN1CCOCC1 73161245 USSOOGZYDRVOSE-LJQANCHMSA-N 405.441 2.852 0 1 HFAF COc1cc2nc(NC[C@@H](O)CO)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82126694 ACKBGMIHCRSNHU-GOEBONIOSA-N 412.490 2.628 0 1 HFAF CNC[C@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95714994 MWWSJULTBOCADO-CSODHUTKSA-N 418.559 2.650 0 1 HFAF C[C@@H]1CNC[C@@H](C)N1c1nc2c(C(=O)N[C@H]3C[C@@H]4CCC[C@H](C3)N4C)cccc2o1 103266993 BTAHQEQRFWNWKD-ZKXLYKBJSA-N 411.550 2.760 0 1 HFAF C[C@@](c1ccc(-c2cnc(N)nc2)nc1)(c1noc(-c2cnn(CC#N)c2)n1)C1CC1 114769373 VJOIZFPFILRHQK-OAQYLSRUSA-N 413.445 2.607 0 1 HFAF NS(=O)(=O)c1cc2c(cc1NS(=O)(=O)/C=C/c1ccc(Cl)cc1)CCC2 147618661 SYEPGKTXIPHAIJ-CMDGGOBGSA-N 412.920 2.889 0 1 HFAF NCCCCN(C[C@H]1CN(Cc2ccccc2)CCN1)[C@H]1CCCc2cccnc21 166210413 FSFDEFLPJSVACO-RPWUZVMVSA-N 407.606 2.974 0 1 HFAF N[C@H](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)c1ccc(Br)cc1F 587144573 OHLXSKOTBNVCRP-GFCCVEGCSA-N 414.256 2.954 0 1 HFAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccco1 587561310 PQRACMXRJTTXCS-YOEHRIQHSA-N 417.377 2.773 0 1 HFAF Nc1ncc(-c2cc(C3CC(O)C3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653686479 YPUMXOKTUNNFAA-UHFFFAOYSA-N 413.375 2.806 0 1 HFAF Nc1ncc(-c2cc(N3CC[C@]4(CCOC4)C3)nc(N3CCC3)n2)cc1OC(F)F 653758386 RBWRVNPDNINKKR-FQEVSTJZSA-N 418.448 2.549 0 1 HFAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](N)C4)nc3n2)cc1Br 1857592478 QQOYEQYHCSTECP-NSHDSACASA-N 418.295 2.713 0 1 HFAF COC(=O)CC[C@@H]1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]2[C@H](C)CCC(=O)N[C@@H](C)C(=O)O 2356534786 JEZJXAGKBYFVTH-URUQKROJSA-N 409.523 2.957 0 1 HFAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@H]2[C@@H]1C 2356562090 NYENVSTVALLFTQ-GCYWZUCISA-N 401.551 2.662 0 1 HFAF NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccccc1 3937786 LVJOMAMBAGJNSV-UHFFFAOYSA-N 404.474 2.768 0 1 HFAF COc1ccc2c(c1)O[C@]13CCN(C)C[C@@H]1[C@H]2[C@@H](C(=O)c1ccc(F)cc1)C(=O)N3 13139561 OCELDCZZMPZZKW-XDTJVVMOSA-N 410.445 2.587 0 1 HFAF N[C@@]1(C(=O)O)[C@H](OCc2cc(Cl)c(Cl)c(Cl)c2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582212 VFFUTZZRFFAGEK-JZRHBZRLSA-N 412.628 2.757 0 1 HFAF CC1(C)Oc2cc(O)ccc2[C@@H]2C1=CCn1c(=O)n(-c3ccc(Cl)cc3)c(=O)n12 72108138 ABQLIOCKZRQRKX-GOSISDBHSA-N 411.845 2.860 0 1 HFAF CN(CCCNCc1ccc2c(c1)OC(F)(F)O2)c1nc(-n2ccnc2)ns1 73196559 SGZMDSMKQSIAGG-UHFFFAOYSA-N 408.434 2.661 0 1 HFAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(OC2CN(c3ncc(C4CC4)cn3)C2)cc1 142315337 WLPOWVFRDCCKGM-AWEZNQCLSA-N 404.474 2.836 0 1 HFAF Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2nc([S@@](C)=O)[nH]c2c1 219546093 MXJYYJYMIULODU-HHHXNRCGSA-N 422.532 2.793 0 1 HFAF Cc1ccc(N2CCOCC2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccccn2)C3)n1 220718537 ULGGVMFLBKUIIK-FHWLQOOXSA-N 408.502 2.694 0 1 HFAF CCCCNC(=O)[C@H]1CC[C@H](c2nc3c(=O)n(CCC)c(=O)n(CCC)c3[nH]2)CC1 253686415 VNIAELPLZNPYDE-WKILWMFISA-N 417.554 2.896 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299882975 QPIWVRUQPXDNEM-MEGFMCLISA-N 402.535 2.662 0 1 HFAF CN(C)S(=O)(=O)CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 586932173 VJEOYMNEZUUVNE-UHFFFAOYSA-N 400.220 2.778 0 1 HFAF CNc1cc(Cl)ccc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587066872 USRLXAHNMBRUJE-UHFFFAOYSA-N 413.909 2.675 0 1 HFAF CC(=O)Nc1ccc([C@@]2(C(O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587743883 QAAVRLFVUDBBQD-GIGQVBGESA-N 423.282 2.635 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@H](C)C(=O)O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587760052 NUVUBXCCAOUQPC-AJGILNDKSA-N 411.271 2.927 0 1 HFAF O=C1O[C@@H](CN2CCOCC2)CN1c1ccc(-n2cc(-c3ccccn3)cn2)c(F)c1 653802216 RAYCBNLZEKPBPG-SFHVURJKSA-N 423.448 2.731 0 1 HFAF CS(=O)(=O)Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12 1857573482 ZTIHLLJQPAOAKC-UHFFFAOYSA-N 406.489 2.506 0 1 HFAF C[C@@H]1[C@@H]2[C@H](C[C@]34[C@H](C(C)(C)O)C[C@H](O)[C@]3(C)[C@H]24)[C@]23CC[C@](C)(O)[C@@H]2C[C@@H](O)[C@@]13C 2356849158 PTGRSEKFBBYBMB-HOBUPYOHSA-N 404.591 2.965 0 1 HFAF O=C(C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1 13634703 JWXVFBFXDQXOAN-JTHBVZDNSA-N 414.546 2.776 0 3 HFAF CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 198919812 KIJUAIDGEPSJDF-SFTDATJTSA-N 422.529 2.534 0 3 HFAF CCOc1ccccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1 13764523 SLAOOBQSXPGAMQ-UHFFFAOYSA-N 411.550 2.806 0 1 HFAF COc1cc([C@@H]2Oc3c(OC)cc(/C=C/CO)cc3[C@H]2CO)cc(OC)c1OC 15161131 DKHAWRPWAKXFNA-MGSHXDRLSA-N 402.443 2.936 0 1 HFAF biogenic,in-vitro O=C(O)C[C@H](NC(=O)c1cc(F)ccc1NC(=O)OCc1ccccc1)C(=O)CF 28825317 JIXLFYPVAKBQNE-INIZCTEOSA-N 420.368 2.686 0 1 HFAF Cc1cc(C)nc(N(COC(=O)c2ccccc2)S(=O)(=O)c2ccc(N)cc2)n1 72181470 KWWIORGXJNABHC-UHFFFAOYSA-N 412.471 2.685 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1 95797633 AOKGSURHFATOCD-LMMKCTJWSA-N 421.335 2.527 0 1 HFAF Cc1ccc(N2CCc3c(NS(=O)(=O)c4cccc(F)c4)n[nH]c3C2=O)cc1 96916184 VJHOACGVZHWECG-UHFFFAOYSA-N 400.435 2.861 0 1 HFAF CC(C)N1CCN(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 149369448 RDSBLOJXRUOSQI-MRXNPFEDSA-N 423.485 2.704 0 1 HFAF C[C@@H]1CN(Cc2ccc3c(-c4cn[nH]c4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1 221605950 KSNGKFZHOBHQPZ-ADLMAVQZSA-N 419.407 2.875 0 1 HFAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CNc3ncccn3)c2F)cn1 224561578 MBDKSPSEABSYPP-CQSZACIVSA-N 410.453 2.774 0 1 HFAF CCCN1C(=O)C[C@@H]2[C@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O 253870001 JZYWURDDTHXMTI-IIMDRIAPSA-N 420.531 2.500 0 1 HFAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cncnc2[nH]1 586977366 FWTWMGZJNHZLJP-VIFPVBQESA-N 413.073 2.826 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cc(OC)ccc2OC)CC(=O)c2cc(C)cc(N)c2O1 587398721 HEZDDUVTWCKKBU-QFIPXVFZSA-N 413.426 2.587 0 1 HFAF CCCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772624115 RGDVPYPMOOOUNE-MAUKXSAKSA-N 415.513 2.969 0 1 HFAF CNC(=O)c1cnc(Nc2ccc(F)cc2)cc1N[C@@H](c1ccccc1)[C@H](O)CO 1772646729 GVBOPEDUJHEBNN-CTNGQTDRSA-N 410.449 2.830 0 1 HFAF Cc1c(C(=O)N2CCCC[C@H]2c2cccnc2)cnn1-c1nc(O)c2c(n1)CCC2 1857584520 RBAICXNNIGRGNL-IBGZPJMESA-N 404.474 2.927 0 1 HFAF CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1CCCc1ccccc1-2 1857758148 UEQCHRROQFYUQX-SFHVURJKSA-N 408.458 2.777 0 1 HFAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(F)cc4[nH]3)C2)cc1 2356299225 CBSVLFDVTHSIKX-LPHOPBHVSA-N 421.469 2.845 0 1 HFAF CC=Cc1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC(C)=O 2356319354 ARFUXJRPQGUSMR-UHFFFAOYSA-N 416.382 2.633 0 1 HFAF CC[C@]1(OC)CC[C@]2(CO1)[C@H]1C[C@@H](O)C3=C4C(=C(C(=O)OC)C[C@]42CN(C)C1)CC3 2356537292 NPLSELUINUILFO-AXTOQOKJSA-N 417.546 2.812 0 1 HFAF CC(=O)O[C@H](CCc1ccccc1)C[C@H](O)C[C@H](O)CC=C[C@@H]1CC=CC(=O)O1 2356599519 COTKLINVGAXUGW-GXRSIYKFSA-N 402.487 2.871 0 1 HFAF C[C@@H]1CN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CCN1C 12318476 MQGQBGAMGWLVRQ-LJQANCHMSA-N 408.546 2.901 0 3 HFAF CCN1CCN(C(=O)C2CCN(C(=O)c3cc4sccc4n3CC)CC2)CC1 20383035 QRZOUBARSLSHDE-UHFFFAOYSA-N 402.564 2.739 0 3 HFAF C[C@]1(C(=O)NCCc2ccccc2)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1 61904538 IIURFISNSISIHH-XMMPIXPASA-N 401.466 2.900 0 3 HFAF CCc1ccc([C@@H]2CN3C(=O)CN(CCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2138370 BKMLWUBYIIEORO-UQBPGWFLSA-N 417.509 2.754 0 1 HFAF biogenic COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)NCCOCCO)cc1 2481003 WSTJQAVDXVIWFS-UHFFFAOYSA-N 412.442 2.765 0 1 HFAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCCO)c(OC)c1OC 2483129 MZDBKYDTZYPTMU-UHFFFAOYSA-N 416.405 2.896 0 1 HFAF O=C(CCC1CCN(Cc2cc(F)ccc2-n2cccn2)CC1)N1CCOCC1 11843699 MHGAJIZWZYNLLS-UHFFFAOYSA-N 400.498 2.862 0 1 HFAF CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1 14947812 LXQBASOOJFUCAV-OALUTQOASA-N 419.447 2.859 0 1 HFAF O=C(NCCc1ccncc1)c1cccc(CNC(=O)c2ccc3c(c2)OCO3)c1 45358590 SLKNSLIYOXYQOA-UHFFFAOYSA-N 403.438 2.713 0 1 HFAF Nc1c(F)c(NCCCn2ccnc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 72126986 HNRJREOZJLFQRP-UHFFFAOYSA-N 403.389 2.594 0 1 HFAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCNCC1)c1coc(-c2cccs2)n1 82080911 MNRPOEAPZBICNT-QGZVFWFLSA-N 424.526 2.566 0 1 HFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C 95716848 BAHHXHYBMMJGFL-STXHMFSFSA-N 401.482 2.669 0 1 HFAF COC(=O)c1ccc(OC)cc1Nc1nc2ccccc2nc1NS(C)(=O)=O 138160957 IZDRDGPCUQILRE-UHFFFAOYSA-N 402.432 2.540 0 1 HFAF C[C@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCC1 165756749 WMAIABCZXNLWKR-ZIPUMODLSA-N 413.562 2.505 0 1 HFAF O=C(O)CCC/C=C/C[C@H]1[C@H]2CC[C@@H](O2)[C@H]1CNC(=O)CNC(=O)c1ccccc1 253632704 ASUGGXHLOUIWCW-HDDSPCROSA-N 414.502 2.527 0 1 HFAF O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1 253640611 ZWMSFNHMNBRVKZ-XAMWDVODSA-N 415.921 2.591 0 1 HFAF Nc1cc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2cc1N 586947179 YBAFIZNTBXKFDL-UHFFFAOYSA-N 405.530 2.996 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C1)O2 587397474 AUOJCJQLPJAXQB-VGOFRKELSA-N 410.426 2.777 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1cc(I)cnc1N)[C@@H](C2)C3=O 587426992 FVNSDKRYPAMQAC-ZUZCIYMTSA-N 408.195 2.766 0 1 HFAF C[C@@H]1CN(c2ccc([C@@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cn2)C[C@@H](C)O1 963225424 KFGAAKZTIGHLMJ-AZMJPYLMSA-N 418.497 2.932 0 1 HFAF COc1ccc2cc3[n+](cc2c1OCCO[N+](=O)[O-])CCc1cc2c(cc1-3)OCO2 1772601764 XBQFSFPTLWONDU-UHFFFAOYSA-N 411.390 2.675 0 1 HFAF CN(C)C(=O)N1CC(Oc2ccc3oc(-c4cc5cccn5cn4)c/c(=N\O)c3c2)C1 1772615460 DGCDCXGDNVBQOY-HKOYGPOVSA-N 419.441 2.782 0 1 HFAF CCCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)[C@H]2[C@H]1C=NN2C 1911572863 YMPGOMOXSWUINN-VNXFZEHDSA-N 414.550 2.584 0 1 HFAF CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCCN(CC)CC)c2c1C 2912246 DSWQJDLZRNCMNJ-UHFFFAOYSA-N 408.524 2.646 0 3 HFAF aggregator CCCc1cc(N2CCC[C@H](C(=O)Nc3ccc(OC)cc3OC)C2)n2ncnc2n1 4388744 GEJCMSIRBLWCCA-HNNXBMFYSA-N 424.505 2.949 0 3 HFAF CC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](C[C@@H](O)[C@@H]3O)[C@@H]12 61946937 UOLLWPKEKVQFPK-IFZSLLOKSA-N 408.535 2.834 0 3 HFAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCOCCO 4310637 DMKWVKHOVUCENY-SFTDATJTSA-N 422.522 2.843 0 1 HFAF CCN(C(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2)c1cccc(C)c1 6893234 PQJLERUMYMDTSF-UHFFFAOYSA-N 416.499 2.851 0 1 HFAF O=C(Nc1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CC2)[C@@H]1CCCO1 19336552 RPEKOWKXPHJFMM-NRFANRHFSA-N 403.486 2.943 0 1 HFAF CC(C)(C)OC(=O)N1CCN(C(=O)CCN2C(=O)CSc3ccccc32)CC1 24029956 OXVYIMGNBJDCKT-UHFFFAOYSA-N 405.520 2.595 0 1 HFAF Cc1nc2n(c(=O)c1CCN1CCC([C@H]3NOc4cc(F)ccc43)CC1)CCCC2 28524005 WDNMHZRFIIOXOD-JOCHJYFZSA-N 412.509 2.920 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1CC[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29391360 KBLRFWMWWKRZIA-MZICGWGFSA-N 418.346 2.840 0 1 HFAF Cc1noc(C)c1CN1[C@@H](c2c(C)n(CC(=O)O)c3ccccc23)CCS1(=O)=O 34642186 CTQQSZNYLQIYHA-GOSISDBHSA-N 417.487 2.916 0 1 HFAF CC(C)n1cc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1 72183015 HNEPKJNWZLGKMM-OAQYLSRUSA-N 410.428 2.835 0 1 HFAF COC(=O)C[C@H]1C(C(=O)OC)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 95560407 YGTAOGJBKGAVDI-QGZVFWFLSA-N 413.426 2.753 0 1 HFAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccccc1 95675737 SDPGYCOKVZGVFV-FFZOFVMBSA-N 415.465 2.562 0 1 HFAF CN1C(=O)[C@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)[C@@H]2C1=O 102901288 FIWCVNRQFZGNPV-LPHOPBHVSA-N 406.829 2.910 0 1 HFAF CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(=O)O)cc1)C1=C(O)c3ccccc3C1=N2 103668248 URSJFOJFZNEZPW-HNNXBMFYSA-N 415.405 2.804 0 1 HFAF Cc1noc(C)c1-c1ccc2c(N3CCOC[C@@H]3C)nc(N3CCOC[C@@H]3C)nc2n1 143364276 LGTXWSJRDSQVEU-KBPBESRZSA-N 424.505 2.747 0 1 HFAF O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N(CCO)Cc1ccccc1 168447662 JULCUXOTELNIQF-UHFFFAOYSA-N 417.509 2.874 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1 586963207 YBXJPIHNDZNMLZ-SNVBAGLBSA-N 422.536 2.572 0 1 HFAF COCCN1C(=O)CC[C@H](c2nc3c(N)ncnc3[nH]2)[C@H]1c1ccccc1Cl 587063443 VLFZAXIIHUKZMD-BLLLJJGKSA-N 400.870 2.682 0 1 HFAF COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587385987 GINUXZZHFVYLDX-JOCHJYFZSA-N 412.442 2.771 0 1 HFAF CCOC(=O)C[C@]1(C(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587797027 LLLKNCPELZKOSE-BTDLBPIBSA-N 402.260 2.834 0 1 HFAF CN(C)c1ccc(-c2cnc3cnc(-c4ccc(C(=O)NCCO)cc4)cn23)cc1 653664701 AQLAWZJMVUYLFA-UHFFFAOYSA-N 401.470 2.851 0 1 HFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(Cl)cc2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356397782 IKVZJSNCJSWPBO-CIAFKFPVSA-N 424.932 2.882 0 1 HFAF COc1cc2c(c(OC)c1OC)-c1ccc(N(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 1595479 JZTVSGGQBKGAKT-KRWDZBQOSA-N 412.486 2.929 0 1 HFAF COc1ccccc1N1CCN(CCC(=O)N[C@H]2CCc3c(cccc3OC)C2)CC1 27555887 KLUQJNMZPFJSGW-FQEVSTJZSA-N 423.557 2.890 0 1 HFAF C[C@@H]([C@H](O)c1ccc2c(c1)OCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1 28952076 KMTMWUFYNBUHOB-QKKBWIMNSA-N 400.450 2.562 0 1 HFAF CCC(=O)N[C@H]1CC[C@@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@@H]1CO 95675136 IVJDFQRYYIVNGV-HRCADAONSA-N 417.428 2.652 0 1 HFAF COc1ccc2c(c1)C(C)(C)c1[nH]c3c(OC[C@H](O)CO)c(C#N)ccc3c1C2=O 114801886 UAPPGNKHEQRXAQ-CYBMUJFWSA-N 406.438 2.650 0 1 HFAF COc1ccnc(N2C[C@H]3CN(C(=O)c4c(OC)ccc5ccccc45)C[C@H]3C2)n1 116822043 PWRHYDCPWHULKG-CALCHBBNSA-N 404.470 2.855 0 1 HFAF CN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCCN3CCCCC3)cc21 169309910 ZRMUKMPLFVQJES-GDLZYMKVSA-N 411.527 2.659 0 1 HFAF CNS(=O)(=O)c1ccc(N2[C@H](C)CC[C@H]2C)c(Nc2ncnc3[nH]ccc23)c1 204893111 DQZBVDVQCMDSIE-CHWSQXEVSA-N 400.508 2.987 0 1 HFAF CC(C)(O)[C@H](CC1CC1)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 207732789 OBVINBNMUTWSST-KRWDZBQOSA-N 409.477 2.995 0 1 HFAF O=S1(=O)CCC[C@@H]2Nc3ccnn3[C@@H](c3ccc(F)c(Br)c3)[C@H]21 253633950 LDODHLJYKDEZAM-QEJZJMRPSA-N 400.273 2.745 0 1 HFAF COc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)[C@@H]1Cc1cc(C(N)=O)c(O)nc1C3 473182558 NNYHJMLLMIUXKU-XTJBDQBJSA-N 419.525 2.588 0 1 HFAF COC(=O)c1cc(Br)c2[nH]c(Cc3ccc(C(=O)O)cc3N)nc2c1 587249814 NMHOGJYSGZTYPC-UHFFFAOYSA-N 404.220 2.983 0 1 HFAF CCOC(=O)C[C@]1(c2cnn(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583004 SSCNEKVWUJIDPC-DENIHFKCSA-N 408.410 2.936 0 1 HFAF CCn1ncc2cc3nc(c21)C[C@H](O)COC[C@H](c1cccc(Cl)c1)NC(=O)N3 1772602997 JIRIBWAKJVZDMM-DOTOQJQBSA-N 415.881 2.901 0 1 HFAF Nc1cc(F)ccc1NC(=O)CCCCCNC(=O)/C=C1\NC(=O)c2ccccc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c1ccc(C(=O)NCCO)cn1 253951933 PRTWBOPTBXPVPM-NMIRTCPBSA-N 417.550 2.745 0 3 HFAF O=C(O)c1cccc(-c2cccn([C@@H](CN3CC[C@@H](O)C3)c3ccccc3)c2=O)c1 13488483 RRCYPFGGVWNPLO-IRLDBZIGSA-N 404.466 2.870 0 1 HFAF O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccccn2)CC1 13823470 WZPVCQCUVPNFAG-UHFFFAOYSA-N 408.527 2.956 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1OC)C[C@@H](O)C(C)(C)O2 14658537 HMSVODXGAMBTER-QGZVFWFLSA-N 414.410 2.963 0 1 HFAF biogenic CCCCCNC(=O)CCC(=O)N[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26493878 MNYAANKXGZXDQZ-DYMCXQDJSA-N 408.539 2.936 0 1 HFAF COC1=CC(=O)O[C@H](/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)[C@H]1C 40874077 UOKHPGKOHRBIRQ-LTYBOFEISA-N 404.503 2.982 0 1 HFAF COc1cccc(N2c3ccc(Cl)cc3S(=O)(=O)c3c(N)nc(N)nc32)c1 40897361 PXAKDDOGFLFTQH-UHFFFAOYSA-N 403.851 2.919 0 1 HFAF COc1ccc(CCNc2cc(-c3cccc(-c4nnn[nH]4)c3)nc(OC)n2)cc1 66112124 VZAYIOWOPXUAJH-UHFFFAOYSA-N 403.446 2.996 0 1 HFAF C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)[C@@H]1C(N)=O 68248843 NUGMMEMSYIUTGA-YGRLFVJLSA-N 414.535 2.724 0 1 HFAF in-vitro C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccco1 82141883 QVPXFXDRMMEVJC-VYDXJSESSA-N 411.506 2.747 0 1 HFAF Cc1ccc(-c2ccc3c(c2)N(C2=N[C@@H]4CC(C)(C)NC(=O)[C@@H]4S2)CCO3)nn1 95565925 RGSCJPIQAMHZGL-CRAIPNDOSA-N 409.515 2.789 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C)C[C@@H]1C 95688828 PIHZSTWBUFPGGZ-TWOQFEAHSA-N 420.554 2.652 0 1 HFAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(C)(=O)=O)CCCCN3[C@H]2CO)cc1 95874940 DQONZGXXCUBKLF-VJBWXMMDSA-N 414.571 2.846 0 1 HFAF CC(C)COc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 96932476 MLEXUAUTFVLYOV-UHFFFAOYSA-N 410.522 2.648 0 1 HFAF O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1CC(O)C1 118237930 FICIXBQKZAGGEY-MRXNPFEDSA-N 414.416 2.557 0 1 HFAF NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2Cl)CC1 206941237 VHMVHAGZKRSNDS-ZDUSSCGKSA-N 400.836 2.553 0 1 HFAF CN(C)S(=O)(=O)c1ccc(-c2cnn3c2CN(c2ccnc4[nH]ccc24)CC3)cc1 299830630 IRPXBHAXMHTWAE-UHFFFAOYSA-N 422.514 2.697 0 1 HFAF CCOC(=O)CC[C@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593802 FBUXZLBNVFKVEY-AVRDEDQJSA-N 414.410 2.999 0 1 HFAF Nc1ncc(-c2cc([C@H]3[C@H]4CN(C5COC5)C[C@H]43)nc(C3CC3)n2)cc1OC(F)F 653752962 SIVLWIZLUHXNPY-ZSBFGKGUSA-N 415.444 2.644 0 1 HFAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(N1)C(=O)Nc1c(F)cc(F)cc12 962718745 YVEPCFYQYRCGBM-DYVFJYSZSA-N 416.277 2.917 0 1 HFAF COC[C@@]1(c2ccnn2C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192028 XVJIUBNBNUCEAK-XJKSGUPXSA-N 403.788 2.581 0 1 HFAF COc1ccc(OC)c(Nc2cc(Nc3ccc(S(N)(=O)=O)cc3)ncn2)c1 1857768754 VCBUVKNXUBPBBX-UHFFFAOYSA-N 401.448 2.628 0 1 HFAF CS(=O)(=O)c1ccc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(F)cc4[nH]3)C2)cc1 2356299227 CBSVLFDVTHSIKX-VQIMIIECSA-N 421.469 2.845 0 1 HFAF CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@@H]21 2356540021 JOWYYORWZXUMDV-FZWKGVCDSA-N 408.491 2.545 0 1 HFAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc21)c1cccs1 2356587530 OKBJCVAHQCERCU-QRVBRYPASA-N 417.600 2.800 0 1 HFAF COCCOc1ccc(C(=O)N[C@H]2CN(CC3CCCCC3)CCC[C@@H]2O)cc1 2356834101 JZKWERWIPGGKIC-VXKWHMMOSA-N 404.551 2.847 0 1 HFAF O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 4078979 SIITVVHJJFNIDB-MRXNPFEDSA-N 406.435 2.736 0 3 HFAF CCOC(=O)c1ccc(CNC(=O)[C@H]2CCC(=O)N(Cc3cccc(OC)c3)C2)o1 12835742 ACGJBEKKUPLINI-INIZCTEOSA-N 414.458 2.520 0 3 HFAF COc1cccc(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)c1 205220709 JCDAMVYXVMOWGK-XJKSGUPXSA-N 410.854 2.911 0 3 HFAF CCN1C(=O)[C@H](c2nnnn2-c2c(C)cccc2C)N(CCc2ccccc2)C1=O 206054265 UGTHYTFHECNYDR-IBGZPJMESA-N 404.474 2.847 0 3 HFAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381345 RYBMVIVSXVHFNX-FFGOWVMKSA-N 414.502 2.603 0 1 HFAF CC(=O)OCC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)c2cc3c(cc2O1)OCO3 5663926 CNYVWIAXGRHPQV-IBGZPJMESA-N 412.350 2.570 0 1 HFAF Cc1sc2[nH]c(SCCCN3CCN(c4ncccn4)CC3)nc(=O)c2c1C 13761019 OJRZDACTYREWAK-UHFFFAOYSA-N 416.576 2.696 0 1 HFAF CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CNC3)c(CC)c2n1 14955593 ZOVZZKNBTZPKSP-UHFFFAOYSA-N 410.478 2.682 0 1 HFAF COc1cc(O)c(-c2oc3cc(OC)c(O)c(OC)c3c(=O)c2OC)cc1OC 15271509 LCNXFXSKDDEUAY-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccccc2)N(CCCCN)C1=O 28869612 LFJKKQPLVRUFPC-GOSISDBHSA-N 401.507 2.686 0 1 HFAF COC(=O)c1cc(Br)cnc1N1CCC(O[C@@H]2CCCC[C@H]2O)CC1 169340038 NIZKQHAEPJMOEH-HZPDHXFCSA-N 413.312 2.920 0 1 HFAF Cc1cc(-n2cccn2)ccc1S(=O)(=O)NC1CCN(Cc2ccncc2)CC1 299822560 RJIDCHOBFSOOST-UHFFFAOYSA-N 411.531 2.519 0 1 HFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)c2cnccn2)C1 299883900 SDRGBTCBYWBRRC-ZTNFWEORSA-N 414.481 2.893 0 1 HFAF O=S(=O)(NCCc1nc2ccc(CO)cc2[nH]1)c1c(Cl)cccc1Cl 586943388 ULMUIQQIHMTZMR-UHFFFAOYSA-N 400.287 2.883 0 1 HFAF CCOC(=O)[C@H](C)[C@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599574 XZAQHFGEWKDYOH-SRMJIJMDSA-N 414.410 2.855 0 1 HFAF CCOc1ccc([C@@]2(CN)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962677218 ZMLRFLFWVICSNF-RPWUZVMVSA-N 405.498 2.934 0 1 HFAF CN(C)CCCN=c1[nH]c(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccccc12 1857620865 VIHPXMUIWSPNMV-SDNWHVSQSA-N 410.543 2.989 0 1 HFAF CON1C(=O)[C@]2(C[C@H]3N=C(C(C)=Cc4ccco4)[C@H]4[C@@H](O)[C@H]2OC[C@H]43)c2ccccc21 2356507555 CNXXPKCQDUHHFM-WSEVKXLCSA-N 420.465 2.748 0 1 HFAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C[C@]3(OCC)OC(=O)C(C)=C3[C@@H]3OC(=O)[C@H]1[C@]23C 2356640578 HYRIBJKURUMLHW-XKJGEIKYSA-N 404.459 2.832 0 1 HFAF Cc1noc(C)c1COc1ccc(C(=O)N[C@H]2CN(CC3CC3)CCC[C@H]2O)cc1 2356836017 KWEBBJYDJKLFNR-FCHUYYIVSA-N 413.518 2.836 0 1 HFAF O=C1NC(=O)[C@@H](Cc2ccc(OC[C@@H]3COc4cc5c(cc4O3)OCO5)cc2)S1 28714346 HUHTWEJFVKPVSQ-FZKQIMNGSA-N 415.423 2.528 0 1 HFAF CSc1c(F)c(N2CCN(C)CC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 29397922 AYNPASGOAPDLEI-UHFFFAOYSA-N 409.458 2.787 0 1 HFAF CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OC(=S)c2ccccc2)[C@@H]1O 31905981 LSOPCVDIXDXVAS-UHBLESBASA-N 402.468 2.594 0 1 HFAF Cc1cnc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)s1 43200597 ODONICFHLYWURU-LBPRGKRZSA-N 416.486 2.924 0 1 HFAF CC(C)[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCOCCN(C)C 82070245 PPJFMIKOSAEBCQ-GOSISDBHSA-N 419.547 2.686 0 1 HFAF CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)[C@@H](C)O4)CC2)c(C)c1 96274112 VSEUBTHLHOCRIW-QGZVFWFLSA-N 422.529 2.705 0 1 HFAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)c2ccc(N)cc2)CC(=O)O1 169315693 VCLOPZLUZIRWJP-XENAVHRFSA-N 421.559 2.555 0 1 HFAF COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cnccc4OC)cc23)CC1 221887363 GOKBBVFOHCGFRN-UHFFFAOYSA-N 423.517 2.722 0 1 HFAF O=C(NCCCCNN1C[C@H]2CC[C@H]1C2)c1ccc(I)cc1 253656017 OQYLMAWPSUARMQ-BBRMVZONSA-N 413.303 2.790 0 1 HFAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1 586916402 LZDDXQWQTLVGQB-IBGZPJMESA-N 417.487 2.832 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12[C@H]1[C@H]3C[C@@H]4[C@H]1[C@]1(C(=O)O)[C@@H]2[C@H]3[C@@H]41 587609270 OAFYHQMUOVERDW-NEOKRVGVSA-N 402.402 2.935 0 1 HFAF CCNC(=O)Nc1cn(-c2nccc(CCCO)n2)c2cc(-c3cccnc3)cnc12 653760738 XCUCCYLERMHPOZ-UHFFFAOYSA-N 417.473 2.944 0 1 HFAF CS(=O)(=O)c1ccc(S(=O)(=O)c2cnc(CN)s2)c(-c2ccccc2)c1 1857554639 YKQMSWIWVUREIJ-UHFFFAOYSA-N 408.526 2.505 0 1 HFAF Cc1nc2ccc(S(=O)(=O)NCC(=O)NCc3ccc(Cl)cc3)cc2s1 5151371 QMIOIRDXNIFFES-UHFFFAOYSA-N 409.920 2.853 0 3 HFAF O=C(NC1CCCC1)[C@H]1c2ccccc2OCC(=O)N1Cc1ccc2c(c1)OCO2 95600387 GICQCBBXILFSFE-JOCHJYFZSA-N 408.454 2.936 0 3 HFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1 4295846 HYOAMMUSDUKGSG-PDXHDDNESA-N 411.502 2.862 0 1 HFAF CCOC(=O)[C@@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 19529802 UKYLHSHAERUDPP-WCLQXYBISA-N 414.483 2.529 0 1 HFAF CN(Cc1cc2ccccc2o1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 26962526 ITLKBQOVRVVLPP-QGZVFWFLSA-N 404.488 2.676 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(C)cc2)CCO1 27705240 LVJLVEJWSDIRLW-MRXNPFEDSA-N 403.910 2.870 0 1 HFAF Cc1ccccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1 28529851 DOSWXEACORUGRU-UHFFFAOYSA-N 423.586 2.577 0 1 HFAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C[C@@H](C)N1 40503755 LUSQNQNMXMFIJP-DTORHVGOSA-N 408.861 2.596 0 1 HFAF O=C1Nc2ccccc2[C@]12[C@H]1CCCN1[C@@]1(C(=O)Nc3ccccc31)[C@@H]1CCCN12 49125166 MOIOYUABCCJQGW-XZOTUCIWSA-N 400.482 2.624 0 1 HFAF COc1cc2nc(N3CCC(C)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82130065 MWPWDIPJATWNKP-INIZCTEOSA-N 413.522 2.964 0 1 HFAF C[C@]12C[C@@H](c3ccc(N)cc3)CC[C@@]1(O)Cc1c(cc3oc(CO)cc(=O)c3c1O)O2 85593555 ROQCTIVJIMNTAE-NGSRUVMCSA-N 423.465 2.966 0 1 HFAF biogenic,in-vitro CC(C)(CO)CN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)[nH]c(=O)n1 95556409 CLYZSTQQUNQUEY-UHFFFAOYSA-N 422.529 2.785 0 1 HFAF COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95904242 PFMWSTJZTYXRIR-HSALFYBXSA-N 411.458 2.530 0 1 HFAF COC1(OC)C[C@@H]2C=C(S(=O)(=O)c3ccccc3)[C@@H]1N(Cc1ccccc1)C2=O 102982878 HZFFRBWEVTWIIQ-PXNSSMCTSA-N 413.495 2.764 0 1 HFAF Cc1cc(-c2cc3ncn(C)c(=O)c3c(NCCCO)n2)ccc1C1CCNCC1 115626583 DRRLWPSEPJMBQZ-UHFFFAOYSA-N 407.518 2.565 0 1 HFAF CC(C)c1cccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc(Cl)cc2)c1 200515866 HHUYYWJOWGZXNS-UHFFFAOYSA-N 414.893 2.966 0 1 HFAF CCn1nc(COC)cc1Oc1cc(CC2CCOCC2)cnc1NC(=O)NC 299832696 KFKCBULZNJTIAH-UHFFFAOYSA-N 403.483 2.957 0 1 HFAF CC1CCC(NS(=O)(=O)Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CC1 586952550 HZJQVLWYBLNXEW-UHFFFAOYSA-N 411.837 2.975 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587789152 CGXBJCDZYLHCOA-GIGQVBGESA-N 423.282 2.771 0 1 HFAF Cc1cc2c(cc1O)[C@@H](c1ccc(Br)cc1C(=O)O)N[C@H](C(=O)O)C2 963465332 BYXZZRPTMCCFFE-GOEBONIOSA-N 406.232 2.850 0 1 HFAF CC(=O)c1c(OCCCN2CCN(c3cnccn3)CC2)ccc2c(C)cc(=O)oc12 1857752436 VYUMNHGVAGECKU-UHFFFAOYSA-N 422.485 2.685 0 1 HFAF Cc1cnc(C(=O)N[C@@H]2CCOC[C@H]2O)cc1Cc1ccc(-c2cscn2)cc1 1857755951 VVZZHFMLRHJXTO-WIYYLYMNSA-N 409.511 2.984 0 1 HFAF Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(C3CCN(C(=O)CN(C)C)CC3)nc12 1911578201 ZUBKIRZNMSNCQM-UHFFFAOYSA-N 421.545 2.744 0 1 HFAF Cc1ccc2c(c1)nnn2C1CCN(CC(=O)NCCc2nc3ccccc3[nH]2)CC1 4902080 RGUSHCRIRUXPCS-UHFFFAOYSA-N 417.517 2.612 0 3 HFAF Cc1cc(C)c2nc(N3CCC[C@H](C(=O)NCCN4CCOCC4)C3)sc2c1 20383865 HYNZMLUVHAFBHG-KRWDZBQOSA-N 402.564 2.578 0 3 HFAF CCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC 13833733 YEQAIABTGKYTAZ-MSOLQXFVSA-N 420.506 2.745 0 1 HFAF COc1ccc([C@H]2c3c(cc(OC)c(OC)c3OC)C=C(CO)[C@@H]2CO)cc1OC 14585180 JYHDDVRSLXGQAB-OXJNMPFZSA-N 416.470 2.859 0 1 HFAF biogenic CCNC(=O)[C@H](N)Cc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1 28950799 PPTMHEJDLKABRA-OAHLLOKOSA-N 408.531 2.967 0 1 HFAF C=CCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CC1 44681438 BCRIQKBBMZLAPG-XJPOOGSMSA-N 419.591 2.825 0 1 HFAF biogenic CN[C@H]1CCC[C@H]1CN[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(C)(C)C 45506131 CUGHDZYIPPUBTP-LQBOVUBWSA-N 417.594 2.981 0 1 HFAF CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2C1 64373313 ZXEQISNRIFKVAM-LJQANCHMSA-N 408.545 2.520 0 1 HFAF COc1cc(Cc2n[nH]c(=S)n2C(C)(C)C)c(S(=O)(=O)N(C)C)cc1OC 73197754 BHYVPFXLBUOHCM-UHFFFAOYSA-N 414.553 2.554 0 1 HFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)O2 95661926 BWDSVHDNGPVMCM-SCLBCKFNSA-N 405.495 2.981 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO 95903849 WDUVHVIOJYCESZ-BZSNNMDCSA-N 409.914 2.676 0 1 HFAF CCCCOc1nc(N)c2c(n1)N(C)[C@H](Cc1cccc(CN3CCCC3)c1)C(=O)N2 96932460 WSVIHVTUXYZAHP-GOSISDBHSA-N 424.549 2.833 0 1 HFAF O=C(Nc1ccc(O[C@H]2CCN(C(=O)[C@H]3CCCO3)C2)cc1)N1Cc2ccncc2C1 166353076 VEASUYIINLQDCM-LEWJYISDSA-N 422.485 2.788 0 1 HFAF CC(C)(C)c1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNCC3)n2)n1 224864757 NGHKXECWEKEJAN-UHFFFAOYSA-N 414.517 2.980 0 1 HFAF O=C(O)c1cnc(-c2ccc(OCc3cccc(F)c3)c(-n3ccnn3)c2)nc1O 1857604239 CMATZFJMSFBGGU-UHFFFAOYSA-N 407.361 2.846 0 1 HFAF CN1[C@H]2CC[C@@H]1CCN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2 13650309 LMNGIIWVVVHYNX-YPMHNXCESA-N 403.429 2.986 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1N(C)Cc3c(cc(OC)c4c3OCO4)[C@@]1(C)[C@H](O)C2 14417778 CUVAOVCIXOPMNR-OIBXWCBGSA-N 413.470 2.803 0 1 HFAF biogenic COc1cc(OC)c2c(c1OC)[C@H](O)O[C@H]1c3cc4c(cc3CCN(C)[C@H]21)OCO4 14887231 OYKXUBNSGAJQOO-RZUBCFFCSA-N 415.442 2.733 0 1 HFAF biogenic C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO 82213329 MTHYBIVFMTVUKO-YWSUCZEDSA-N 416.562 2.933 0 1 HFAF COCCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)cn1 147046353 HTPXGQXZZGOILE-IBGZPJMESA-N 417.466 2.684 0 1 HFAF CCCc1nc(C)cc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@@H]3C2)n1 167073732 SWCKPKKKCDCFBM-ROUUACIJSA-N 417.517 2.527 0 1 HFAF NC1=N[C@@](c2nc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226110385 MZISXMZNBWUEAX-ZQOXVEAGSA-N 411.771 2.715 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(F)cc(C(=O)O)c2[nH]1 587121159 VLOJJDJKUUKISM-UHFFFAOYSA-N 423.326 2.824 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@]3(C)C=C(c4ccccc4F)NO3)[nH]c12 587158840 YAQIBFFASIWKSG-IBGZPJMESA-N 402.451 2.743 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1cc(CN4CCOCC4)cc(OC)c1O)[C@@H](C2)C3=O 587442385 JDGZCDFBNMCIBA-SBUREZEXSA-N 411.454 2.730 0 1 HFAF COC(=O)C[C@H](C(=O)OC)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809097 QJINXAFPHDUESW-JHXNIKBNSA-N 402.260 2.690 0 1 HFAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccnc5)ncnc43)C2)n1 1772573677 FFVIVTCGXATTRT-CALCHBBNSA-N 414.473 2.670 0 1 HFAF CN1CCN(c2ccc3nc(-c4ccc(F)cc4)c(-c4cc[nH]c(=N)n4)n3c2)CC1 1857535678 MSURCWHFQQTJIH-UHFFFAOYSA-N 403.465 2.762 0 1 HFAF CN1CCN(c2ccc(-c3ccc(Cl)c(NC(=O)c4coc(=N)[nH]4)c3)cn2)CC1 1857608145 CTQNURPPVPLSIQ-UHFFFAOYSA-N 412.881 2.807 0 1 HFAF CS(=O)(=O)C1CCN(C(=O)CCSc2nc3cc(Cl)ccc3o2)CC1 1857614241 LCCUKMGAZMMQCS-UHFFFAOYSA-N 402.925 2.999 0 1 HFAF N=c1[nH]c(=N)c2cc(NCc3ccc(CCNC(=O)c4ccco4)cc3)ccc2[nH]1 1857759987 FUMMKIJXXCCSOQ-UHFFFAOYSA-N 402.458 2.633 0 1 HFAF CC[C@@H]1CN2CC[C@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@@H]1C(=COC)C(=O)OC 2356416395 RYENLSMHLCNXJT-HPIVIPLYSA-N 414.502 2.793 0 1 HFAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN(C)CCN(C)C)c1 2356871197 XYKRIRZNNBNNRT-GGPKGHCWSA-N 419.639 2.734 0 1 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccccc2C(F)(F)F)C1 61898141 RPASUFYDXQHMBP-QGZVFWFLSA-N 420.453 2.804 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)CCc1ccccc1 61930158 NOXNUQUMBLIYFU-FQEVSTJZSA-N 420.918 2.769 0 3 HFAF O=C(O)CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1 27212170 KAQJBAYMYGDBBQ-KRWDZBQOSA-N 421.925 2.991 0 1 HFAF O=C(O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)[C@H](c1ccccc1)S2 27525674 PSWROMFBXASWNT-IBGZPJMESA-N 411.458 2.901 0 1 HFAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)([C@H]2CCCCN2C)CC1 40865700 CBWVATIPNQMZLG-HXUWFJFHSA-N 421.607 2.723 0 1 HFAF CC(C)(C)NC(=O)NCCN1CC[C@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1 95591061 KZZLPEDTXKFFBE-HNNXBMFYSA-N 401.338 2.895 0 1 HFAF CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)ccc3C[C@@H]2N2CCNCC2)cc1 118253317 ARKKNXHGUUGHIR-PMACEKPBSA-N 406.935 2.694 0 1 HFAF Cn1cc(Br)c2cnc(NC(=O)c3ccc([C@@](C)(O)CO)cc3)cc21 145264270 DPUUISXAWAXOMR-SFHVURJKSA-N 404.264 2.788 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@]12O 257609500 WPPUBSWJDJKYDK-ACDKKAJLSA-N 418.530 2.756 0 1 HFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299882634 QBTGJOMGYFJDDN-VWPQPMDRSA-N 421.497 2.962 0 1 HFAF Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 586892983 UBPRLCLLOYTARR-MGPUTAFESA-N 415.515 2.729 0 1 HFAF CC(=O)N[C@H](Cc1nc2c(O)nc(S)nc2[nH]1)c1ccc(Br)cc1 586986476 XUZVJVGPSIZCSM-SNVBAGLBSA-N 408.281 2.530 0 1 HFAF COC(=O)Cn1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nn1 587345146 YNBAVFURSBCEOK-FPOVZHCZSA-N 411.389 2.570 0 1 HFAF CCOC(=O)c1cn(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nn1 587759067 JZZKKVGARMSVOV-BMLIUANNSA-N 411.275 2.806 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587793668 SDORXYFYBDOMLG-GIGQVBGESA-N 423.282 2.771 0 1 HFAF CCOC(=O)[C@@]1(c2csc(N)n2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587850239 DCRMPZXNLKHTNU-PWJLMRLQSA-N 414.300 2.968 0 1 HFAF C[C@H]1CO[C@H](c2ccc(=N)[nH]c2)CN1C[C@H]1C[C@H]1CNC(=O)c1cc2ccccc2[nH]1 1857552898 QKMCUEOKZNEZFG-XCRNZQRYSA-N 419.529 2.803 0 1 HFAF CCC(=O)CC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)O)[C@H](O)C[C@H]1OC(C)=O 2356838669 MBXXYWAZPLLEGI-ALGQRKQJSA-N 410.507 2.793 0 1 HFAF Cc1cccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)C/C=C/c2ccccc2)c1 61903710 RKRLZRBQTLLAMR-NDEHPHGNSA-N 412.511 2.894 0 3 HFAF COc1ccc(NC(=O)C2=CN3CCN(Cc4ccccc4C)C(=O)N=C3O2)cn1 205235162 CEQZAJUCSMBVMC-UHFFFAOYSA-N 407.430 2.503 0 3 HFAF COc1ccc(CNC(=O)CN2C(=O)CCn3nc(-c4ccccc4)cc32)c(OC)c1 8598873 TVPCDNYSCJPRPO-UHFFFAOYSA-N 420.469 2.620 0 1 HFAF NCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1 13490465 CWJHVSDNADCVQK-QFIPXVFZSA-N 421.545 2.824 0 1 HFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2CCCC3 26820803 PSIHBQJZJCZWSY-DEOSSOPVSA-N 402.450 2.958 0 1 HFAF N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCc3ccccc3C2)c1 27193768 WYFPFWVMOQRJQK-UHFFFAOYSA-N 402.882 2.722 0 1 HFAF O=C(c1ccc(Cl)cc1)[C@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2C=CC=NN21 38279905 WJPVALWHXGUUEI-WJFTUGDTSA-N 405.841 2.937 0 1 HFAF CO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@H]3CC[C@@](C)(OC(C)=O)[C@H]4[C@H](C[C@@]1(C)O)O[C@H]2[C@@H]34 40917658 BFRZTCFDEPTFFN-KXUUEFCLSA-N 424.534 2.620 0 1 HFAF CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3cnc(OC)nc3)cc2n1 45319495 BHFMPHXMPOIADT-UHFFFAOYSA-N 404.434 2.707 0 1 HFAF O=C(NC1C2CC3CC(C2)CC1C3)[C@@H]1SCCN1S(=O)(=O)c1ccc(F)cc1 66259095 MWBKBICPSHSSKR-SSKZLSMOSA-N 424.563 2.830 0 1 HFAF NCc1ccc(NC(=O)c2c(O)ccc[n+]2Cc2nccn2Cc2ccccc2)cc1 84615633 DMRCMJXUFJLJKH-UHFFFAOYSA-O 414.489 2.684 0 1 HFAF in-vitro Cc1ccccc1N1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 84670903 NEUIUBALDWWPHC-QHCPKHFHSA-N 420.557 2.553 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)NC[C@@H]1C 95688384 OTDLGAQSEPTCMV-BXTJHSDWSA-N 403.523 2.519 0 1 HFAF CN1CCN(c2ccccc2NC(=O)Cn2ncc3c4ccccc4nc-3c2O)CC1 101800947 FVYFYCPFRWYJGI-UHFFFAOYSA-N 416.485 2.632 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(N[C@@H]4CCc5ccccc54)nc23)N1 205048480 CNEWLVGAFRWLEC-KGTJKXQDSA-N 415.457 2.583 0 1 HFAF NC[C@@H](c1cccc(F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 206938150 AVAIWPYMCQSQRB-IBGZPJMESA-N 410.472 2.826 0 1 HFAF COc1ccc(Cc2nc3ccc(C)c(C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956957 MDPDALNBSCEDDJ-UHFFFAOYSA-N 415.515 2.800 0 1 HFAF COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 1772582520 RIPZTBUHRWUHNC-WSZRMNBISA-N 407.470 2.979 0 1 HFAF CN1CCN(c2ccc3nc(-c4ccc(=O)n(C)n4)n(Cc4ccccc4)c3c2)CC1 1772619470 SYSQJWKCKYOWSI-UHFFFAOYSA-N 414.513 2.597 0 1 HFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2cccc(Cl)c2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356289564 XHBGRZXYHRGAIK-CIAFKFPVSA-N 424.932 2.882 0 1 HFAF O=C(Nc1cccc(O)c1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 2356875691 ZSWRCSRZOMQCKT-RRMPHLOHSA-N 419.485 2.705 0 1 HFAF COC(=O)[C@@H](NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccccc1 14978026 IZAYLPGELUNTSP-KRWDZBQOSA-N 401.806 2.946 0 3 HFAF CCOc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)NC[C@@H](O)CO 775396 XNPHSEDOISVXDT-CYBMUJFWSA-N 400.406 2.629 0 1 HFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4053200 QYHGHVQIQNAHFM-CBQOVEMMSA-N 421.497 2.962 0 1 HFAF O=C(O)CCNC(=O)[C@@H](Cc1ccccc1)O[P@](=O)(O)CCc1ccccc1 13734472 RDOUPIADSAQBRY-GOSISDBHSA-N 405.387 2.633 0 1 HFAF COc1cc(O)cc([C@@H]2OC[C@@H]3[C@@H](c4cc(O)c(OC)c(OC)c4)OC(=O)[C@H]23)c1 15263260 JTDVCRMQMDJLOR-FZDIXFNVSA-N 402.399 2.725 0 1 HFAF biogenic Cc1nc2ccc(SCC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cc2s1 26488381 KHJOBZCFTATQOW-ACVNAPNSSA-N 404.513 2.893 0 1 HFAF CC(C)[C@H](N[C@@H](C)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26655974 DMDAAWYUUQFVGJ-YSSFQJQWSA-N 412.486 2.553 0 1 HFAF C[C@H](NC(=O)Cc1ccc(S(N)(=O)=O)cc1)c1ccccc1N1CCCCC1 27562625 KKTFYRIUFYETLC-INIZCTEOSA-N 401.532 2.744 0 1 HFAF COc1ccc(CCNC(=O)CN2C(=O)CS[C@@H]2c2ccccc2)cc1OC 28456520 JMYLTOOCPNEBSJ-OAQYLSRUSA-N 400.500 2.637 0 1 HFAF COc1ccccc1N1CCN(CCN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N=C2C)CC1 40429002 ZQHIXHRNPCWTIO-DHIUTWEWSA-N 419.529 2.613 0 1 HFAF COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1 43059440 QMOREXFVRNUFEF-UHFFFAOYSA-N 407.426 2.519 0 1 HFAF Cc1cc(N)nc(C[C@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2)c1 49055298 IRAITVAESBBILD-KXBFYZLASA-N 408.468 2.640 0 1 HFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccccc1 95675741 SDPGYCOKVZGVFV-UXPWSPDFSA-N 415.465 2.562 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@H](C)c3ccccc3)[C@H]2N1CC 100142756 ZMVMPHHWVOTKTD-XULKLCLBSA-N 421.541 2.742 0 1 HFAF NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cc(O)cnc23)CC1 113651621 BNVZRFQNZWYPQH-UHFFFAOYSA-N 400.870 2.516 0 1 HFAF in-vitro COCCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21 216067592 HTPOHBATMJWRIW-OXQOHEQNSA-N 400.523 2.503 0 1 HFAF CC(=O)OC[C@@]12CCC[C@]3(C)C(=O)O[C@H](C[C@@H](C)[C@]14CC[C@]1(CCOC1=O)O4)[C@H]32 238778802 MTAGAJDDJWIYCZ-KPTRXWJYSA-N 406.475 2.542 0 1 HFAF O=S(=O)(NCc1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccc2c(c1)OCCO2 586942686 ZPHXPWNPWKAKMX-UHFFFAOYSA-N 415.258 2.514 0 1 HFAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nccc(N)c4[nH]3)cc2)cc1 586944597 NXKFNLYTDFWHSZ-UHFFFAOYSA-N 421.482 2.888 0 1 HFAF Cc1c(F)ccc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc12 587179837 HJVYSROMKWFPMZ-UHFFFAOYSA-N 400.151 2.714 0 1 HFAF O=c1oc2c3c4c(cc2cc1-c1ccc2c(O)nc(O)nc2n1)CCCN4CCC3 587555598 QDXCHKQSUIUABF-UHFFFAOYSA-N 402.410 2.908 0 1 HFAF CCCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)N[C@H]1CCOC1=O 587623213 OCSBXPFYMBSZIG-NSHDSACASA-N 405.252 2.805 0 1 HFAF COC(=O)C[C@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962904960 OJINCTBZAYOMLZ-HNAYVOBHSA-N 422.250 2.994 0 1 HFAF COC(=O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1 1772630407 ZBRUUEXOSMQJML-HZPDHXFCSA-N 421.457 2.521 0 1 HFAF CN1[C@H]2COC[C@H]1CC(NC(=O)c1cn(C(F)(F)C(F)F)c3ncc(F)cc13)C2 1772655931 XFIRWKDMCGETRS-VXGBXAGGSA-N 418.366 2.581 0 1 HFAF COC(=O)[C@@]1(C)[C@H]2CC[C@H]3[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356484964 NTVWWGZHLSTRMP-GVCBJMOVSA-N 421.578 2.776 0 1 HFAF O=C(Nc1ccc(F)cc1)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 5068294 OGSVRTISLOJHDT-CQSZACIVSA-N 406.464 2.622 0 3 HFAF Cc1c(C(=O)NCc2cccs2)sc(=O)n1Cc1ccc(S(C)(=O)=O)cc1 61903727 YXJCFVMZCHSZEF-UHFFFAOYSA-N 422.553 2.662 0 3 HFAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCO)cc1 4041296 XVVXIVRHFLDLIW-IEBWSBKVSA-N 405.857 2.745 0 1 HFAF Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN(C(=O)CN1CCCC1)C2 12152286 XBODUBMJBAEZAJ-MDZDMXLPSA-N 418.541 2.700 0 1 HFAF Cc1cc2nc([C@@H](O)[C@@H](CCc3ccccc3)NC(=O)[C@H](N)CCCN)oc2cc1C 13587011 XWGJRECAICCJQH-KNKQGSTJSA-N 424.545 2.662 0 1 HFAF COc1cc(-c2oc3c(OC)c(OC)cc(OC)c3c(=O)c2O)cc2c1OCO2 15271734 ADHJMNNFIWLSBG-UHFFFAOYSA-N 402.355 2.929 0 1 HFAF endogenous,in-man O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCOCC1 15673507 PLQKOKLRMFGGIL-ROUUACIJSA-N 415.559 2.984 0 1 HFAF biogenic CC1(C)O[C@H]2O[C@@H]3C(C4N[C@@H](c5ccccc5)[C@H](c5ccccc5)N4)=NO[C@@H]3[C@H]2O1 19321232 KNRVACSFPRQBBV-TYMIJZIMSA-N 407.470 2.619 0 1 HFAF CCCCC[C@H](C)[P@](=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O 26246856 GUWXJIMFOPQAMT-JYJNAYRXSA-N 406.460 2.730 0 1 HFAF Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccccc3)sc12 34341348 HKIUSPTWBXDTFJ-UHFFFAOYSA-N 405.479 2.809 0 1 HFAF CC(C)(O)C(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 49035283 NRUFFLBVZNYLIC-HNNXBMFYSA-N 405.491 2.966 0 1 HFAF Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(F)c1F)CC3 82196321 ANEIPYONLDMKLW-UHFFFAOYSA-N 410.380 2.998 0 1 HFAF COc1ccc(C)cc1Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205035068 ZNXWRFJTEOAKHM-NVNXTCNLSA-N 419.445 2.545 0 1 HFAF Cn1cnc2ccc(-c3cncc(NC[C@@H](O)CN4CCc5ccccc5C4)n3)cc21 218392762 HKUKFLSQEZKUEL-HXUWFJFHSA-N 414.513 2.861 0 1 HFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(C(=O)O)c4[nH]3)c2)o1 586923707 RSGGFENANADWLE-UHFFFAOYSA-N 412.427 2.847 0 1 HFAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(Br)cnc(Cl)c2[nH]1 586945076 VDCGIRJLGZLKLA-UHFFFAOYSA-N 419.688 2.991 0 1 HFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Cl)cccc4[nH]3)cc2)CC1 586956733 UDUBMNHZLZMDQO-UHFFFAOYSA-N 418.906 2.736 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OCC(=O)N3CCOCC3)cc1)O2 587399657 MGWDCRKOGZDMPO-HSZRJFAPSA-N 410.470 2.695 0 1 HFAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)ccc1OC(C)C 1772654908 IXAUISGOYLLWLX-VGOFRKELSA-N 420.550 2.930 0 1 HFAF COc1cc(CCC(=O)CC(O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O 1911577519 UGLAGUKFYPHXAA-UHFFFAOYSA-N 416.470 2.960 0 1 HFAF COc1cc(C=CC(=O)NCCCCNC(=O)C=Cc2ccc(O)cc2)ccc1O 2356380059 PQBWZZGYZJAFTD-UHFFFAOYSA-N 410.470 2.846 0 1 HFAF COc1ccc(Cc2cn(Cc3ccc(O)cc3)c(NC3=NC(=O)N(C)C3=O)n2)cc1 5887941 ZKILOUUCRGDELO-UHFFFAOYSA-N 419.441 2.639 0 1 HFAF biogenic COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N)c2=O)c1 13553287 AYPFBVKPMHZLON-ZDUSSCGKSA-N 415.440 2.668 0 1 HFAF Cc1ccc(N(C)C(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1 15677746 ZCZDGYYFYPIHCW-UHFFFAOYSA-N 404.513 2.866 0 1 HFAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4ccccc4)CC3)[C@@H]1CO2 26645408 VUTLJDGDPMZCOA-WMZHIEFXSA-N 423.513 2.633 0 1 HFAF COc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3c(c2)NC(=O)CO3)c1 59203434 ZYJMLXUONVRHHX-QHCPKHFHSA-N 402.406 2.880 0 1 HFAF COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)[nH]n1 66099645 WMZWKZSZFLNJAR-ZETCQYMHSA-N 409.223 2.817 0 1 HFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)NCc3ccco3)cs2)c1 82082961 RYVHAZWLALEZFL-GFCCVEGCSA-N 415.471 2.855 0 1 HFAF COC(=O)Cn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82208967 VQHOOGOFZNOFQP-INIZCTEOSA-N 420.554 2.796 0 1 HFAF COc1ccc(Cn2cnc3c4nc(=O)n(Cc5cccc(F)c5)c-4ncnc32)cc1 95583109 IQFTUPAGAMNWCW-UHFFFAOYSA-N 416.416 2.732 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@@H]3C2)n1 116821674 OMBLRCRKYLUHNF-IAGOWNOFSA-N 418.476 2.898 0 1 HFAF NC(=O)c1cccc2c1C(=O)N(CCCN1CCN(c3cccc(Cl)c3)CC1)C2 117360936 MUJZADNBZIHJOX-UHFFFAOYSA-N 412.921 2.607 0 1 HFAF CC(C)[C@@H](NC(=O)C[C@@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 299821428 MCGBRPPVNAYOKQ-YOMUGFJLSA-N 424.969 2.698 0 1 HFAF CC1(C)C[C@@H]2OC(=O)[C@@H](Cc3ccccc3)N=C2[C@@]23C(=O)O[C@@H]4OCC(=CC[C@@H]12)[C@H]43 473170716 RBSOENWVDSWYOE-SODULGONSA-N 407.466 2.856 0 1 HFAF CC[C@H](C)n1ncc(I)c1-c1nc2nc(N)nc(Cl)c2[nH]1 587180280 GCPNPUNZSFNXGK-YFKPBYRVSA-N 417.642 3.028 0 1 HFAF COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587390028 FIKYKFVPZUHYOD-QHCPKHFHSA-N 422.437 2.600 0 1 HFAF C/C=C1/NNC(=O)C(c2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)=C1CC 587923740 JHRDKAHYMQHCED-GIDUJCDVSA-N 418.544 2.908 0 1 HFAF O=C(N[C@@H]1COC[C@@H]1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772651920 BZBSDLNDXXIWMI-SJORKVTESA-N 419.359 2.930 0 1 HFAF Cc1cc2c(N=c3cncc[nH]3)ccnc2cc1-c1cnc(N2CCN(C)CC2)nc1 1857541371 KLZSXOFOEWBDDG-UHFFFAOYSA-N 412.501 2.708 0 1 HFAF O=C(O)[C@H]1[C@H]2CC[C@H]([C@@H]1N=c1[nH]c(-c3c[nH]c4ncc(F)cc34)ncc1F)[C@@H]1C[C@H]21 1857572248 GXRRJJRTIPTRDW-XCYFTTTQSA-N 411.412 2.877 0 1 HFAF COc1cc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCCCC2)ccc1NC(C)=O 3351066 ZTOSJGBBLGCKEY-SFHVURJKSA-N 421.519 2.752 0 3 HFAF CC(C)Cc1ccc(CN2CCC[C@@H](NC(=O)CSc3nncn3C)C2)cc1 12200848 RNQWQXGMUJKBBD-LJQANCHMSA-N 401.580 2.887 0 3 HFAF O=C(Nc1cccc(-n2cnnn2)c1)[C@H]1CCCN(C(=O)Cc2cccc(Cl)c2)C1 15074088 CUHMPOFOYUEMNU-INIZCTEOSA-N 424.892 2.736 0 3 HFAF Cc1nc2cc(C(=O)NCCN3CCOCC3)ccc2n1-c1ccc(F)cc1F 20829729 HPAKOGINWWBKLC-UHFFFAOYSA-N 400.429 2.674 0 3 HFAF c1ccc(Cn2c(CN3CCOCC3)nnc2C2CCN(c3ccccn3)CC2)cc1 3949334 UPEQTJKNKUIPFX-UHFFFAOYSA-N 418.545 2.938 0 1 HFAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4053197 QYHGHVQIQNAHFM-KAGYGMCKSA-N 421.497 2.962 0 1 HFAF O=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1 16052634 OFBFUNBBOQCNFX-UHFFFAOYSA-N 423.416 2.967 0 1 HFAF in-vivo O=S(=O)(O)CCNc1c(Br)cccc1Nc1ncnc2ccncc12 29133629 BYQCSRHAARJJML-UHFFFAOYSA-N 424.280 2.831 0 1 HFAF CC(C)Cn1c(=O)ccc2cc(F)c(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc21 43060039 AMUSBUXNNOHCBL-UHFFFAOYSA-N 411.355 2.665 0 1 HFAF Cc1cccc(N2CCN(CCNC(=O)Cn3cc4c(n3)CC[C@H](C)C4)CC2)c1C 58078347 MOGFXWAQDULFKI-SFHVURJKSA-N 409.578 2.563 0 1 HFAF CCOC(=O)C1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]32)CC1 82051833 KSIRVVXOFQLAKI-HVDAERPNSA-N 405.535 2.547 0 1 HFAF CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)O2 95661212 WKHPIKXTWVSMOS-LIRRHRJNSA-N 419.522 2.910 0 1 HFAF O=C(C1CCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95797359 LKCDYCQBCWISJY-FUDKSRODSA-N 408.473 2.790 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)NC(C)C)CC1 95867497 GPILBLPXWOLSJY-LJQANCHMSA-N 414.550 2.617 0 1 HFAF CC(C)NC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95876965 RQSGWEWNBBBFJM-KSZLIROESA-N 410.356 2.792 0 1 HFAF CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCO)n3)cc2)CC1 115624585 NEZKMQAHKPFXFN-UHFFFAOYSA-N 407.518 2.599 0 1 HFAF CCCCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@@H]1c1cc(OC)c(OC)cc1OC 169690542 IMJJUXZVLQAZPY-ZWKOTPCHSA-N 402.451 2.959 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N4CCOCC4)n3)C2)cc1 169709882 XQTNMUJNJUGCSU-LAUBAEHRSA-N 410.518 2.773 0 1 HFAF CN1CCCN(C[C@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 223906249 YEHDXMJMCHWFFT-FQEVSTJZSA-N 423.485 2.706 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cccnc2C)C3)n1 226048003 XIZVZLSOWLSJJB-BZSNNMDCSA-N 404.474 2.746 0 1 HFAF CC(=O)O[C@H]1[C@H](c2ccoc2)OC(=O)[C@H]2CC[C@@]34COC(=O)[C@@H]3C=CC[C@@H]4[C@]21C 238758229 WDVBPYKPIRZUOT-LZOWASGDSA-N 400.427 2.961 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H](C(=O)O)[C@H](C(=O)O)C2)N1 587830241 UVLBCECAIGNAIZ-YDRNVNODSA-N 400.244 2.903 0 1 HFAF C[C@H]1CO[C@H](c2ccc(=N)[nH]c2)CN1C/C=C/COc1ccc2c(c1)NC(=O)CC2 1857535729 UJSKIIMXTSGSEQ-TZFUKMIJSA-N 408.502 2.776 0 1 HFAF COc1ccc(C[C@H]2COc3cc(OC(C)=O)cc(OC(C)=O)c3C2=O)cc1O 1857565042 RSBYZKWLJLRJDC-AWEZNQCLSA-N 400.383 2.685 0 1 HFAF CC(=O)c1sc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)nc1C 3345364 ATDIKKRESXFQGI-ZDUSSCGKSA-N 411.480 2.585 0 3 HFAF COCCC(=O)N1CCC(Oc2ccc(C(=O)NCc3cccc(C)n3)cc2)CC1 12308290 WKPMJGCVPJFNJO-UHFFFAOYSA-N 411.502 2.726 0 3 HFAF NC(=O)CSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12 2964343 UOULUMOUSLORSD-QGZVFWFLSA-N 403.467 2.588 0 1 HFAF CCC(=O)N(CCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1 13588987 DFIQEYNYBQJLCL-UHFFFAOYSA-N 401.599 2.976 0 1 HFAF OC1(CNCC2CC2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 27074188 NFKBTQGLVYZHDA-UHFFFAOYSA-N 408.550 2.508 0 1 HFAF CN1C(O)=C(C(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O 71773626 MNAUITZECRCLFF-UHFFFAOYSA-N 409.261 2.949 0 1 HFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C 95711095 XAOCIXPYQVKKOC-SXGZJXTBSA-N 401.482 2.669 0 1 HFAF CCCN1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCC)[C@@H]2CO 95881445 WELAGKOSDCWUQO-TWSJCRGDSA-N 421.541 2.528 0 1 HFAF CCOc1cc2c(-c3ccc(C)c(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(C)c1 95921259 CITPEYUXGCJVRV-UHFFFAOYSA-N 411.487 2.985 0 1 HFAF in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)C2CCC(C/N=c3/c(N4CCCCC4)c(O)c3=O)CC2)C1 101895486 CLQULKUUUOZBFF-RBUSHMQJSA-N 415.578 2.830 0 1 HFAF CN(C)C[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1 103203078 YVFBQZGRRRFSFD-OAHLLOKOSA-N 400.482 2.855 0 1 HFAF COc1cc([C@@]23OC[C@@H]4[C@@H](OC[C@@H]42)c2cc(OC)c(O)c(OC)c23)cc(OC)c1O 140119788 LEUPVRQBQXLAPY-MZDRQSKRSA-N 416.426 2.723 0 1 HFAF COC(=O)c1ccccc1/C=C1\C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc21 145493274 PKJBQWBYJGFRLH-YVLHZVERSA-N 400.456 2.653 0 1 HFAF Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccncn5)[nH]c4C)ccc3[nH]2)n1 146885869 OUBJMXUJPLZDRJ-UHFFFAOYSA-N 414.429 2.945 0 1 HFAF NC(=O)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1 586950952 NMRXDHRMJAOCSA-UHFFFAOYSA-N 413.503 2.594 0 1 HFAF CC(=O)Nc1ccc([C@H]2Nc3cc(F)cc4c(O)nnc(c34)[C@@H]2c2ncnn2C)cc1 653798078 LDOZYNZAILTQCF-QZTJIDSGSA-N 419.420 2.860 0 1 HFAF CN1CCN(c2ccc3nc(-c4ccc(=O)n(C)c4)n(Cc4ccccc4)c3n2)CC1 1772584081 KQBMBZGNIPGFCG-UHFFFAOYSA-N 414.513 2.597 0 1 HFAF Cn1cc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)cn1 1772634168 RJXLNSVQUXQPFQ-UHFFFAOYSA-N 416.420 2.922 0 1 HFAF Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccc(F)cn3)cc2)cc1 1857556212 OXEJRWMRDCHYEJ-UHFFFAOYSA-N 413.474 2.938 0 1 HFAF CS(=O)(=O)CCCn1c(Cn2c(=O)[nH]c3ccncc32)cc2cc(Cl)ccc21 1911576880 YHYFBQUIUGXQSQ-UHFFFAOYSA-N 418.906 2.816 0 1 HFAF Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CCNCC1(F)F 1911579656 TYSMGIMNOZHVGL-VIFPVBQESA-N 415.326 2.784 0 1 HFAF CC[C@](C)(O)C=C(C)C=CC1=CC2=C[C@@H]3[C@H](C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1 2356541771 YRXFYJLGTKETDE-NJRJFZHGSA-N 400.471 2.886 0 1 HFAF CC(=O)O[C@H]1[C@H]2O[C@@]3(C)O[C@]4(CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]24)[C@@]2(O)CC[C@H]3[C@]12C 2356675466 WVXKTYUJHDPTKZ-HRXKLQQRSA-N 406.519 2.540 0 1 HFAF O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc21 5066908 COWAPCOOPGSRHY-IBGZPJMESA-N 407.495 2.977 0 3 HFAF COc1ccc(CNC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1 8680084 MWPAGMFWITZBAO-UHFFFAOYSA-N 411.502 2.656 0 3 HFAF COc1ccc([C@H]2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4OC)nn32)cc1OC 13123699 XFZYLEBFQOGLTM-IBGZPJMESA-N 421.457 2.745 0 3 HFAF O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1 4239097 PRVUHVJRIHVGQV-UHFFFAOYSA-N 423.473 2.939 0 1 HFAF COC(=O)[C@H]1[C@@H](c2ccc(N)c(I)c2)C[C@@H]2CC[C@H]1N2C 13454948 MVPPCIDUAFXDAL-DRABBMOASA-N 400.260 2.613 0 1 HFAF NS(=O)(=O)c1nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1 13835321 BMQWSLBNOKTRQB-UHFFFAOYSA-N 423.344 2.892 0 1 HFAF CC(C)C[C@@H](CSCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 28113254 LXYXQXDMKVINST-ZWKOTPCHSA-N 421.563 2.537 0 1 HFAF COn1cc([C@H]2CCN=C(N)N2)c2cc(Br)c(Br)cc21 45256002 TVCJVNOONREIKD-LLVKDONJSA-N 402.090 2.574 0 1 HFAF biogenic CC(C)S(=O)(=O)N1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72101719 MHSHLSRVHOFCBJ-GOSISDBHSA-N 412.918 2.714 0 1 HFAF O=C(NCc1ccco1)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081176 FRIXALVGBVTEQB-OAHLLOKOSA-N 423.425 2.832 0 1 HFAF O=C(Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)C[C@H](Cc1ccccc1)N2)C1CC1 82205461 JTDLLMLJSISFRM-IBGZPJMESA-N 422.529 2.976 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCO 82213541 AAUBVHMFGVIUPK-BCVZPTCWSA-N 402.535 2.545 0 1 HFAF CNC[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95853669 NQJCYDIBEOZMBZ-ZOCZFRKYSA-N 417.550 2.645 0 1 HFAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1[C@H]1CCOC1 96272674 UMJFDLYATACWKW-DLBZAZTESA-N 404.474 2.680 0 1 HFAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(C5=CCNCC5)cc34)cn2)CC1 96274075 DBLRPUYTBFIYCV-UHFFFAOYSA-N 406.490 2.834 0 1 HFAF Nc1nc(-c2ccc(OC[C@@H]3CCOC3)c(OC(F)(F)F)c2)c(Cl)c(=O)[nH]1 103254692 AUDBGOIKEKOXPO-MRVPVSSYSA-N 405.760 2.986 0 1 HFAF NC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142411227 LRBXLVFQDQKSDR-SFHVURJKSA-N 421.432 2.628 0 1 HFAF CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)nn3)nc21 169706773 OQAXDEGUMXXBQC-CQSZACIVSA-N 403.494 2.894 0 1 HFAF Cc1cncc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1 169707984 QULPKRDVIZTSQZ-UHFFFAOYSA-N 401.430 2.989 0 1 HFAF COc1cc([C@@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc(OC)c1O 199664972 KLVSBBRWPFKCDD-NRFANRHFSA-N 423.465 2.653 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4cccc(Cl)c4)nc23)N1 205024739 OFIDYAHSUIAJND-CHHVJCJISA-N 423.864 2.749 0 1 HFAF CC(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1 206471564 FNRKKVARQRBUKS-ROUUACIJSA-N 419.547 2.619 0 1 HFAF NC(=O)c1cc2c(nc1O)CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579482 NXBCPECTOSEAOA-MBSDFSHPSA-N 418.405 2.785 0 1 HFAF CC1=C[C@@]2(CC(=O)N1CCC(=O)O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587762050 WVOCMGDBCPVFBU-YPMLDQLKSA-N 411.271 2.929 0 1 HFAF C[C@H]1CO[C@H](c2ccc(=N)[nH]c2)CN1CCCCOc1ccc2c(c1)NC(=O)CC2 1857545020 QFHMBWDXZWRJJD-KKSFZXQISA-N 410.518 3.000 0 1 HFAF CC[C@@H](Cc1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1 1857558385 WCGVNOXIQYDYLH-HOTGVXAUSA-N 416.547 2.931 0 1 HFAF COC(=O)C1=C(C)N=C(C)C(=C(O)OC)[C@@H]1C(=O)O[C@@H](C)C(=O)c1ccccc1 1857626948 NBLNBGWFTPQTBZ-GUYCJALGSA-N 401.415 2.755 0 1 HFAF COC(C=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12)OC 2356454339 IHLICQZFMFYTOA-BWPZPKMVSA-N 420.502 2.690 0 1 HFAF O=C1N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 4163212 KBZBEKGQOGPORY-MQIPJXDCSA-N 414.361 2.550 0 1 HFAF COc1ccc(N2C(=O)[C@@H](OC(C)=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 26173229 QNGSLMVJMZWFJI-ICSRJNTNSA-N 401.415 2.741 0 1 HFAF Cc1cccc(C)c1NC(=O)[C@@H](C)NCCCNC(=O)C1=CC(C)(C)NC1(C)C 40466871 XRCGWFYMCSLKQC-QGZVFWFLSA-N 400.567 2.813 0 1 HFAF O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1SCCN1S(=O)(=O)c1ccccc1 66258885 BKEQTSUDHXZMAQ-VWGVWWFLSA-N 406.573 2.691 0 1 HFAF Cc1cccc(CNC(=O)[C@@H]2CN(Cc3nc(-c4ccccc4)oc3C)CCO2)n1 71334911 XOJZSDAQSVCFRY-NRFANRHFSA-N 406.486 2.871 0 1 HFAF CCn1c(=O)c2cnc3c(OC)cccc3c2n(-c2ccc(OC)c(OC)c2)c1=O 117794446 HBWXXRCASVTUIK-UHFFFAOYSA-N 407.426 2.746 0 1 HFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@H]4CN(C(=O)C5(O)CCC5)C[C@H]4C3)nc21 144981389 FPFNPRKXLNULEV-DLBZAZTESA-N 424.545 2.558 0 1 HFAF COc1ccc2ncc(S(=O)(=O)c3cccc(C#N)c3)c(N3CCOCC3)c2c1 201536542 RBLYVLZYPYSPAQ-UHFFFAOYSA-N 409.467 2.784 0 1 HFAF CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1 473167973 IXMCJACYFJDRFX-UHFFFAOYSA-N 419.522 2.557 0 1 HFAF CN(C)CCOc1ccc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2c1 586927887 YWPPKDRBQPUVGM-UHFFFAOYSA-N 415.515 2.722 0 1 HFAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cnnc(O)c2[nH]1 587109497 WHDZLTUXIKGZOM-NSHDSACASA-N 413.381 2.603 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@]14CCNC4)[C@@H](C2)C3=O 587440474 ABHRQHILPGIHNK-IRBZQWRBSA-N 414.502 2.802 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(C(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554601 IZJLPCCCRCQKTJ-FOIQADDNSA-N 406.337 2.880 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@]13Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1)N2C 587595651 PSJPSLWVBKYKTP-LTGKLFRMSA-N 409.438 2.748 0 1 HFAF Nc1noc2c(N3CC[C@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)cccc12 1772631660 CIZGMOQTMITLCC-LBPRGKRZSA-N 423.864 2.653 0 1 HFAF NS(=O)(=O)c1cccc(-n2cc(CNc3ccnc4cc(Cl)ccc34)nn2)c1 1857600721 LDADIAUXAXLLES-UHFFFAOYSA-N 414.878 2.728 0 1 HFAF CCCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)[C@H]2[C@@H]1C=NN2C 1911572864 YMPGOMOXSWUINN-YLQSURJMSA-N 414.550 2.584 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@@]12O 2356626398 WPPUBSWJDJKYDK-LDWDTMCPSA-N 418.530 2.756 0 1 HFAF COc1cc([C@H]2OC[C@@]3(OC(C)=O)[C@@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O 14506011 NATDFORNCKZPCI-FJGOKHBRSA-N 416.426 2.876 0 1 HFAF endogenous,in-man COC(=O)c1cc2c(cc1NC(=O)c1cc3cccc(OC)c3oc1=O)OCCO2 35311266 CKGIYFXGGXRGKM-UHFFFAOYSA-N 411.366 2.612 0 1 HFAF CCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4F)c(=O)nc3o2)cc1 45245550 SCFMLLXYJTVSKF-RCLSDMTESA-N 416.449 2.978 0 1 HFAF O=C(O)c1cn(-c2ccc(O)cc2)c2cc(N3C[C@@H]4CCCN[C@H]4C3)c(F)cc2c1=O 58507651 MEUMGFVMYXIHCW-DJJJIMSYSA-N 423.444 2.722 0 1 HFAF Cc1c(Sc2ccc(C(=O)NCc3cccnc3)cc2)[nH]c2nc(N)nc(N)c12 72110133 SDAPSOQAKNSTLB-UHFFFAOYSA-N 405.487 2.907 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ncc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 142232743 AGRDSLPTERAZDC-BBRMVZONSA-N 418.444 2.975 0 1 HFAF COCCOC1CN(C(=O)c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)C1 144710923 XQPIYUFDXKSHGE-HXUWFJFHSA-N 407.388 2.953 0 1 HFAF Nc1nc(N)c2nc(CSc3ccc(C(=O)Nc4ccc(F)cc4)cn3)cnc2n1 145007651 AGMZOOCJFASGNU-UHFFFAOYSA-N 422.449 2.663 0 1 HFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5O)c4)cnn3c2)cn1 145587957 XNFKXJMQKWMQNN-MSOLQXFVSA-N 422.514 2.892 0 1 HFAF COc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(Cl)cc1)CC2 169702802 ICIBLDLHKUYHRQ-UHFFFAOYSA-N 403.910 2.944 0 1 HFAF NC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1 223379173 RFUKSFAQZSSZRD-QHCPKHFHSA-N 417.509 2.976 0 1 HFAF C[C@@H](O)[C@@H]1CN(C(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CCO1 224778318 LLTROHHXXKETDB-SZNDQCEHSA-N 422.460 2.754 0 1 HFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Cl)nc(Cl)c4[nH]3)c2N)C1 586954957 JWQZAGULINKWII-UHFFFAOYSA-N 412.302 2.832 0 1 HFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(Cl)c(Cl)cnc4[nH]3)c2N)C1 586955263 MWNWHFNDBBNKID-UHFFFAOYSA-N 412.302 2.832 0 1 HFAF CCOC(=O)C1(C(=O)OCC)CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587440764 IAXFQKAHCDHRNO-OAHLLOKOSA-N 402.443 2.868 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2NC(=O)C=C(C(F)(F)F)N2)N1 587716210 CTLPISDEDLBGIQ-FBNFMHHOSA-N 408.193 2.655 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@H](C)C(=O)O)N[C@H](C)Cc1cc(Br)c(F)cc12 587760117 OCNWKZLQHMTKTN-RJFHMIALSA-N 411.271 2.927 0 1 HFAF O=C(O)CCNc1nc(-c2nccs2)cc(N2CCC(N3CCCC3)CC2)n1 653694192 JGAWTKDKBGYTGQ-UHFFFAOYSA-N 402.524 2.551 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(-n4ncc5c4CNC5)cc3)sc2n1 1857606011 MAUCSIJVDXUPIK-UHFFFAOYSA-N 418.526 2.948 0 1 HFAF COc1cc2ncc(-c3ccnc(NC(C)=O)c3)n2cc1S(=O)(=O)C(C)(C)C 1857747703 MVPHCVPIHSIRNH-UHFFFAOYSA-N 402.476 2.936 0 1 HFAF CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4[C@@]5(C(=O)OC)CCC[C@]43[C@H](O)OC5)[C@@H](C)C1=CC(=O)O2 2356334076 YYHHIADJWFSLJF-CSTNLXLISA-N 420.502 2.563 0 1 HFAF Fc1ccccc1CN1CCC[C@@H]1c1nc(C2=C[C](N3CCOCC3)NC=C2)no1 2356867985 DUEWAZDZVSMDRN-LJQANCHMSA-N 410.473 2.868 0 1 HFAF CCOC(=O)c1cc(CCn2cnc3c2NC=NC[C@@H]3O)c2c(c1OC)CCCC2 13861956 WWHGEROSVPDGMN-SFHVURJKSA-N 412.490 2.677 0 1 HFAF C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(Cl)nccc12 28826965 LXWTXPDNOXWULE-ZDUSSCGKSA-N 418.906 2.752 0 1 HFAF CN(C[C@@H](O)CNCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cnccc12 29130248 XFKXXLKOIWSVKU-SFHVURJKSA-N 419.934 2.659 0 1 HFAF Nc1ncnc2c1ncn2[C@H]1CC[C@H](CO[P@@]2(=O)OCc3ccccc3O2)O1 29341679 ASXUEYAMRMNCLY-DUNVMPOJSA-N 403.335 2.820 0 1 HFAF COc1c(N2CC[C@H]([C@@H](C)N)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 34946193 OEFVEGDPRVNFMP-ZJUUUORDSA-N 418.494 2.973 0 1 HFAF COCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205180 AZPMTERDVBLTEO-KRWDZBQOSA-N 400.523 2.541 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95679863 MGHCISXFIZHWHF-DMPWYTOCSA-N 417.550 2.861 0 1 HFAF CNC(=O)C1=C[C@H](c2ccc(C(=O)OC)cc2)C[C@H](OCc2ccc(CO)cc2)O1 95784136 ZZTBKQRKTHYMMM-PZJWPPBQSA-N 411.454 2.642 0 1 HFAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1 101422255 XVVQTXOUNBDUSY-DHNNRRLOSA-N 417.509 2.701 0 1 HFAF COc1cccc([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)c1 104020414 OPTBOKUUJOGIDP-INIZCTEOSA-N 401.422 2.642 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccnc3F)nc2n1 139479905 FARNBWOEZJNGCG-GJZGRUSLSA-N 424.480 2.676 0 1 HFAF O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(OCCCC3CC3)ccc1-2 142947778 YKKXXDAPUOFZDC-LJQANCHMSA-N 412.486 2.830 0 1 HFAF CCOC(=O)C1=C(COC)N=C(C)[C@H](C(=O)OC)[C@@H]1c1cccc(-n2ccnc2)c1 169714476 LZJQGHANHHDMBC-OALUTQOASA-N 411.458 2.683 0 1 HFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCOC2CCN(C)CC2)cc1 199939878 RKOABBUIRPYUAI-UHFFFAOYSA-N 420.579 2.881 0 1 HFAF COc1cc(OC)cc(N(CC(N)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204147030 CRMQCPICYHHFIL-UHFFFAOYSA-N 418.457 2.671 0 1 HFAF CC[C@@H](C)CNC(=O)c1cccc(-c2cccc(CNC[C@@H]3CNCCCO3)c2)n1 206766336 PMFMKHDINNAZQZ-NQIIRXRSSA-N 410.562 2.993 0 1 HFAF COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C)c1 207350573 ONBMVXFPPPIHMK-LBPRGKRZSA-N 413.507 2.728 0 1 HFAF COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2nn[nH]n2)c1 299832413 GFMDSWJKNYRPAP-UHFFFAOYSA-N 415.413 2.775 0 1 HFAF COC(=O)c1cc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2cn1 587119016 TYMUQOIXXYWPKL-UHFFFAOYSA-N 418.173 2.965 0 1 HFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C[S@](=O)Cn1cc(Cl)cn1 587873360 XOGVICBQSHCNLM-MHZLTWQESA-N 410.858 2.984 0 1 HFAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)Nc1nc(-c2ccccc2)cs1 618014690 XJJXRUFOKDLCBP-RFUYNDQBSA-N 407.499 2.957 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4F)C3)n2)c1 1772645498 JZFZWIGXIKAMQQ-UHFFFAOYSA-N 412.400 2.521 0 1 HFAF O=C(NCCCN=c1nc(-n2ccc3cccnc32)cc[nH]1)c1c(F)cccc1F 1911585091 ZUUHBERTRNXJBK-UHFFFAOYSA-N 408.412 2.748 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1ccccc1 61896504 DVMXXMJRAOTDGW-FQEVSTJZSA-N 420.918 2.520 0 3 HFAF O=C(CCn1cccn1)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 61969809 DLDWYLLINYEYJC-FQEVSTJZSA-N 401.942 2.740 0 3 HFAF O=C1c2ccccc2[C@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(Br)cc1 13737593 VNKRIHAZPVBBOQ-IBGZPJMESA-N 413.227 2.756 0 1 HFAF COc1cc(-c2oc3c(OC)c4c(c(O)c3c(=O)c2OC)OCO4)cc(O)c1OC 14616672 XCKSFSPZLWEYBW-UHFFFAOYSA-N 418.354 2.634 0 1 HFAF biogenic CC(C)(CNC(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)N1CCOCC1 20994809 LWDVTKSQTNLICB-QFIPXVFZSA-N 421.969 2.539 0 1 HFAF O=C(O)c1cn(-c2ccc(O)cc2)c2cc(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O 28458514 MEUMGFVMYXIHCW-ORAYPTAESA-N 423.444 2.722 0 1 HFAF CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(N)ncnc23)c1F 84655472 OUEJHKIYGZVRDI-UHFFFAOYSA-N 421.429 2.894 0 1 HFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCCN2)sc1CO 84756753 XEDSYSDQIUMILN-GDBMZVCRSA-N 422.938 2.535 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688826 PIHZSTWBUFPGGZ-RZQQEMMASA-N 420.554 2.652 0 1 HFAF CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2 101656659 DFQMWXJQYIWJNZ-XIOXLVNTSA-N 412.486 2.625 0 1 HFAF Nc1nc(-c2ccc(OC[C@H]3CCOC3)c(OC(F)(F)F)c2)c(Cl)c(=O)[nH]1 103254694 AUDBGOIKEKOXPO-QMMMGPOBSA-N 405.760 2.986 0 1 HFAF CS(=O)(=O)Nc1ccc2c(c1)C[C@H]1[C@@H]2CCCN1C(=O)c1ccc2[nH]cnc2c1 117624097 NPSLQEWBFAJBLT-XLIONFOSSA-N 410.499 2.879 0 1 HFAF CC(=O)c1cc(C(=O)N[C@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)[nH]n1 205143115 DWSRTBGIAZWVOI-SNVBAGLBSA-N 414.828 2.958 0 1 HFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@H]4C[C@@H]4C)c3c2F)C1 253635614 XPYFMRJMSWBCNG-MKBNYLNASA-N 405.445 2.995 0 1 HFAF C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(C)c4ccccc34)c3c(N)ncnc32)C1 584904734 KFYRXHYWURCCBT-CQSZACIVSA-N 401.474 2.917 0 1 HFAF in-vitro CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)OC)nc3)[nH]c2c1 587244574 GKJQCSBUBXEVBG-UHFFFAOYSA-N 403.464 2.834 0 1 HFAF Nc1ncc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c(O)n1 587253565 MHSJTRQBHKVFER-UHFFFAOYSA-N 416.850 2.762 0 1 HFAF CCOC(=O)N1CC[C@@](C)(N2CCC3(CC2)Oc2cc(OC)cc4c2C(=O)[C@H]3C4)C1 587438429 PBTXSCCGHNYJDN-VGOFRKELSA-N 414.502 2.898 0 1 HFAF CCOC(=O)CC[C@]1(c2ccc(CN3CCOCC3)cc2)NCCc2ccc(O)cc21 963353366 RJRAPJRXFRLOPJ-RUZDIDTESA-N 424.541 2.957 0 1 HFAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1 1857608445 VQWFQBPLTXSGQV-GOSISDBHSA-N 413.474 2.794 0 1 HFAF CC(=O)O[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@H](O)C[C@]13COC(=O)C1=CCC[C@H]23 2356417576 FMGXBYVJKKDPHM-XWFYPDORSA-N 402.443 2.897 0 1 HFAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NCc1cccn1C 2356849992 PZGNPNPTHBNCNO-KZTDQWPFSA-N 419.610 2.994 0 1 HFAF CSCCC(=O)N1CCc2c(cnc(C)c2CNC(=O)Cc2cccs2)C1 11790252 JSJTWVKCYKAJCC-UHFFFAOYSA-N 403.573 2.948 0 1 HFAF COC(=O)c1c(O)cccc1OC[C@H](O)Cc1cccc(-c2cc(C(=O)O)no2)c1 14954238 YJXPYYZKLHGZSF-CQSZACIVSA-N 413.382 2.514 0 1 HFAF COc1cnc(NS(=O)(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)nc1 27985961 FJTBOLSXEWOQHL-UHFFFAOYSA-N 414.468 2.652 0 1 HFAF CCCC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28096309 CXAKSLWZQIMUCN-UHFFFAOYSA-N 420.579 2.719 0 1 HFAF OCc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O 34391159 BQNVZSJNDSEQKD-DQEYMECFSA-N 422.525 2.896 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4ccccc4n3)CC2)c1 40394703 AHMDYOOHWSZVAL-UHFFFAOYSA-N 413.485 2.871 0 1 HFAF CN(C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1 58591055 BKCNFBWOOAHROL-OAQYLSRUSA-N 423.492 2.809 0 1 HFAF CC(=O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1 84712239 LGJQWKHWEYDQLF-QGZVFWFLSA-N 419.447 2.915 0 1 HFAF COc1cc(CCC(=O)C[C@H](O)CCc2ccc(O)c3c2CC[C@@H](O)O3)ccc1O 85626701 ZBMPEHDDSMHNHD-VGSWGCGISA-N 416.470 2.635 0 1 HFAF biogenic,in-vitro O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccccc1 95675738 SDPGYCOKVZGVFV-VDGAXYAQSA-N 415.465 2.562 0 1 HFAF C[C@H](NC(=O)[C@H]1N[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]2[C@@H]1CO)c1ccccc1 95884606 DEERBQNZFWMEPS-DEPRQGDXSA-N 419.525 2.544 0 1 HFAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCC1 101584486 ITWJZICNFXKTSL-LSEUWXHNSA-N 412.534 2.614 0 1 HFAF CC(C)(CO)CNC(=O)N1CCn2c(Cl)c(-c3cccc(F)c3)c(C(N)=O)c2C1 112973727 LIBXNJZFPQXGON-UHFFFAOYSA-N 422.888 2.590 0 1 HFAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(=O)O)cc3c2)ncn1 166949957 BUIYCJNLRXBIGV-UHFFFAOYSA-N 408.462 2.790 0 1 HFAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(O[C@H]2C[C@@H]3CC[C@H]2C3)cc1F 216250316 XWMOPWDZBVCRMO-IAISJRAMSA-N 408.495 2.951 0 1 HFAF Cc1c(NC2CCOCC2)cccc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1 217051196 ROLLATFNHJSZMI-QFIPXVFZSA-N 423.557 2.735 0 1 HFAF O=C(N[C@@H](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)O)OCc1ccccc1 587202344 HILCHYSVGMSTKV-KRWDZBQOSA-N 423.404 2.810 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426803 PVYSOYCGAMEVRA-QRQCRPRQSA-N 414.385 2.618 0 1 HFAF O=C1N[C@@H]2CCCC[C@@H]2N[C@@H]1c1ccccc1NS(=O)(=O)c1ccc(F)cc1 618014639 OKNAZMDUQZWHRH-IPMKNSEASA-N 403.479 2.698 0 1 HFAF Nc1ncc(-c2cc(N3CCCOCC3)nc(N3CC4CC3C4)n2)cc1OC(F)F 653686882 ASTAAYRGBXIEJH-UHFFFAOYSA-N 418.448 2.548 0 1 HFAF COc1ccc(CCC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 1911578296 MJZPBLYPXPFLJS-IBGZPJMESA-N 400.475 2.766 0 1 HFAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)CCOC)[C@H](C)[C@@H]2[C@H]1O 2356313349 ZMTNVOAFBYOAJO-RGCPPBQVSA-N 410.599 2.836 0 1 HFAF CC(=O)O[C@@H]1[C@H]2O[C@@]3(C)O[C@]4(CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]24)[C@@]2(O)CC[C@H]3[C@]12C 2356675468 WVXKTYUJHDPTKZ-KNLJUXDCSA-N 406.519 2.540 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H](C(=O)NCc3ccccn3)[C@@H]3C=C[C@H]2C3)c1 876964 OFIVDMDFRYKPSW-UFNANVBGSA-N 407.470 2.792 0 1 HFAF Cc1nc2sc(C)c(C)n2c(=O)c1S(=O)(=O)NCCc1ccc(Cl)cc1 8589382 PEBAZFZNLINHEI-UHFFFAOYSA-N 411.936 2.856 0 1 HFAF O=C1COc2ccc(CN3CCN(CCOc4cccc5ncccc45)CC3)cc2N1 28336789 IHTZUVIXLUJIBZ-UHFFFAOYSA-N 418.497 2.762 0 1 HFAF COc1cc2c(cc1OC)[C@@]1(Cc3ccc4c(c3[C@@H]1OC(C)=O)OCO4)N(C)CC2 31501071 HTLXWDJBTOCUFB-XZOQPEGZSA-N 411.454 2.976 0 1 HFAF biogenic COc1ccc(COc2cc(C(C)=O)c3n(c2=O)[C@H](C(=O)N2CCCC2)CC3)cc1 40917862 FDINZALVLSYTBT-FQEVSTJZSA-N 410.470 2.748 0 1 HFAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccnc(OC)c3)cc21 95564279 RFJFEYUNZBZRHV-INIZCTEOSA-N 412.442 2.920 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)NC[C@@H]1C 95679202 OGRDIUCTTXYZOC-MRUHUIDDSA-N 417.550 2.909 0 1 HFAF O=C(Cc1ccncc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(Br)cc3[C@@H]21 95878762 SMISTCVGXCUIKS-DKSSEZFCSA-N 402.292 2.763 0 1 HFAF COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1 95901945 BVQWYDMOVFWUGX-ZWVMGRIOSA-N 412.442 2.888 0 1 HFAF C[C@H]1C(=O)c2nc(CCCCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O 100034658 JBPFCGVEZXYCEA-AWEZNQCLSA-N 407.474 2.554 0 1 HFAF C=CC(=O)Nc1ccnc(Sc2c(OC)nc(N3CCCCC3)nc2OC)n1 103253576 XTOPRUJTXHAOAC-UHFFFAOYSA-N 402.480 2.550 0 1 HFAF O=C(c1ccc(F)cc1)N1CCN2C(=O)c3cc[n+]([O-])cc3[C@]12c1ccc(Cl)cc1 140911629 XCMNIDOWDVFSGT-JOCHJYFZSA-N 423.831 2.925 0 1 HFAF C=C(O)OC[C@]12CC[C@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@H]([C@]3(C)CO3)[C@@H](O)[C@@H]1O2 299847214 XZXCGTNKHFYRTH-JANMMZPISA-N 410.507 2.605 0 1 HFAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(O)nc(S)nc2[nH]1 587179869 AOOGQNVQRLQOEP-RXMQYKEDSA-N 416.248 2.786 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(C(F)(F)F)N1 587704731 JRWDUNHFWQAUDS-KRTXAFLBSA-N 404.223 2.925 0 1 HFAF CNc1nc(NS(=O)(=O)c2cccc(Cl)c2Cl)c2c(OC)nn(C)c2n1 1772587371 BOUOYDCEDKISIW-UHFFFAOYSA-N 417.278 2.521 0 1 HFAF N=c1nc(O)c2c(Cc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc3)c[nH]c2[nH]1 1857596569 DCQTYKQXUDEDCB-UHFFFAOYSA-N 403.398 2.617 0 1 HFAF COc1ccc(N(CCO)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 1857609141 QNNLOFADIDDOGP-UHFFFAOYSA-N 414.458 2.931 0 1 HFAF CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C 36387201 XJWGLLSOAZGSSZ-JYISGYRJSA-N 406.438 2.782 0 3 HFAF COc1ccc(OC)c([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)c1 1867958 QINFRPOTGONOAI-VQTJNVASSA-N 420.421 2.844 0 1 HFAF O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1 4238900 QTTBVMQSTPRJPG-UHFFFAOYSA-N 405.483 2.800 0 1 HFAF COCCCCCCCOc1c(OC)cc(C[C@H]2CNC(=N)NC2=N)cc1OC 13757861 FBLCVHLUKKJQGL-INIZCTEOSA-N 406.527 2.943 0 1 HFAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCO)CC(=O)N21 15954039 KLEGKGSMCSSIAI-NFBKMPQASA-N 403.482 2.544 0 1 HFAF biogenic O=C(O)c1cn(C2(c3ccccc3)CC2)c2cc(N3CCNCC3)c(F)cc2c1=O 27626397 CLFAPSOZJGUVTF-UHFFFAOYSA-N 407.445 2.786 0 1 HFAF CC1(C)S[C@@H]2[C@H](n3cc(-c4ccc(-c5ccncc5)cc4)nn3)C(=O)N2[C@H]1C(=O)O 28869341 CJDHNZQIPYWTSM-ZIFCJYIRSA-N 421.482 2.695 0 1 HFAF COc1ccccc1N1CCN(CCCN2C(=O)N[C@](C)(c3ccccc3)C2=O)CC1 49112521 CRTGUTKIYDUJON-XMMPIXPASA-N 422.529 2.675 0 1 HFAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 201098784 KLSNYAQBHQRFLB-LYLBAIIYSA-N 420.575 2.505 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)cc2)no1 221666287 USXVCMIURXEHPW-MISXGVKJSA-N 414.397 2.545 0 1 HFAF O=C(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)c1cnccn1 223695692 RMJCUNREGFHDNN-CYBMUJFWSA-N 418.486 2.569 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1 299882794 QIVMLVVYJCTSOP-GONBRCSESA-N 402.535 2.977 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299887204 YKWCPCFHHDCLNI-LKUPVBHCSA-N 411.458 2.507 0 1 HFAF Cc1[nH]c(/C=C2\C(=O)Nc3ncc(F)cc32)c(C)c1C(=O)NCC1CCN(C)CC1 473249947 ZYSNKBXBVZSHAG-MFOYZWKCSA-N 411.481 2.730 0 1 HFAF Oc1nc(O)c(I)c(-c2nc3cnc4ccccc4c3[nH]2)n1 587181996 KJHJVCVOZHEDIV-UHFFFAOYSA-N 405.155 2.584 0 1 HFAF CN1CCN(S(=O)(=O)c2ccc(-n3nc4cc3Oc3ccc(F)cc3-4)cc2)CC1 587874735 BAGMMUPGMHRVJD-UHFFFAOYSA-N 414.462 2.720 0 1 HFAF CC[C@]1(c2nc(C)c(S(N)(=O)=O)s2)NCCc2c(OC)ccc(Cl)c21 963272314 ZPJAWNLVZQFJAU-INIZCTEOSA-N 401.941 2.560 0 1 HFAF CCn1cc(-c2n[nH]c(NC(=O)c3ccc(OC)cc3)n2)c(=O)c2ccc(C)nc21 1857560054 UVHSIXKAPDTJCJ-UHFFFAOYSA-N 404.430 2.771 0 1 HFAF O[C@H]1CCN(Cc2nc(C3(O)CCN(C4CCC(F)(F)CC4)CC3)cs2)C1 2356320579 SBIQMXRJEZCECV-HNNXBMFYSA-N 401.523 2.571 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2[C@@H](O)[C@H](O)CCC(=O)O 2356368191 JHBLUEHIRYMJOU-NVHJDZEASA-N 424.578 2.564 0 1 HFAF O=C(Nc1ccccc1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 2356536037 NQVJOGBLLJNNMF-LDQXTDLNSA-N 403.486 3.000 0 1 HFAF C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccccc1F 841104 FFYOYKVTRBNPDK-ZUOKHONESA-N 413.840 2.930 0 1 HFAF COc1cc(-n2cccc2)c(OC)cc1NCc1cnc2nc(N)nc(N)c2c1C 3814970 MEMOEPDTNVWCFC-UHFFFAOYSA-N 405.462 2.918 0 1 HFAF CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@@H](F)C1 14947809 YPGNHGMZLLVIHB-AABGKKOBSA-N 401.457 2.562 0 1 HFAF O=C1OC2(CCN(C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)CN1Cc1ccccc1 28760218 LJYIAFIZJRUNCW-KNQAVFIVSA-N 424.497 2.674 0 1 HFAF O=C1N(Cc2ccc3c(c2)OCO3)c2ccccc2[C@]1(O)c1ccc2c(c1)OCO2 71341327 SSXBXBDBNATLRV-HSZRJFAPSA-N 403.390 2.927 0 1 HFAF NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3ccccc3)c2)c1 95553642 KGNNWMKZDINMCN-UHFFFAOYSA-N 409.442 2.760 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688460 KXQBGTLFJGTYSJ-YRNRMSPPSA-N 420.554 2.654 0 1 HFAF CC(C)Nc1nc(-c2ccc(OCCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12 115623892 PIVQLMKVKKDIOQ-UHFFFAOYSA-N 423.517 2.527 0 1 HFAF Cc1ncc(F)cc1[C@@H]1CCCN1c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)C3)c2n1 169283680 RUKGVZRSXAHREZ-BXWFABGCSA-N 424.480 2.557 0 1 HFAF O=c1sc2cc(NS(=O)(=O)c3ccccc3)ccc2n1CCN1CCCC1 299872102 ZZCRJWGLMRBCKE-UHFFFAOYSA-N 403.529 2.960 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ncc3[nH]2)cc1 586931804 KTBRBBRUHSWHNN-UHFFFAOYSA-N 400.382 2.806 0 1 HFAF COc1cccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586942857 QAPIKNKHHHFJEY-UHFFFAOYSA-N 402.295 2.874 0 1 HFAF COC(=O)c1ccc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2n1 586976060 SNBQKDUGNAKVFG-AWEZNQCLSA-N 421.251 2.572 0 1 HFAF NS(=O)(=O)c1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c1 587029102 HSOSOVGZEBULJM-UHFFFAOYSA-N 410.484 2.732 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)NCCC(=O)O)(c1cccs1)O2 587413920 RCKUQZGIVRKDOF-HXUWFJFHSA-N 402.472 2.871 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587793663 SDORXYFYBDOMLG-APBUJDDRSA-N 423.282 2.771 0 1 HFAF CCOCCc1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1 1772630270 KYBZFROMIOLAFI-HXUWFJFHSA-N 424.476 2.907 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(OC3CCNCC3)c2cn1)c1ccccc1 1772647548 RYLXINCBZGFHSB-GOSISDBHSA-N 410.478 2.598 0 1 HFAF C[C@@H]1CC[C@H](Nc2nc(N3CCOCC3)nc(O)c2-c2ccc3ccccc3n2)CN1 1772653369 JLYCKPIRZUJTPA-WBVHZDCISA-N 420.517 2.786 0 1 HFAF C[C@H]1CN(Cc2ccc3c(c2)c(=O)c(C(N)=O)cn3-c2ccc(F)cc2)C[C@@H](C)O1 1857543558 MIESVVLHUFOIOH-GASCZTMLSA-N 409.461 2.838 0 1 HFAF CCC(CC)O[C@@H]1C=C(C(=O)N(C)CCc2cccc(F)c2)C[C@H](N)[C@H]1NC(C)=O 1857760524 MTLQUEGBKZFSIS-BHDDXSALSA-N 419.541 2.563 0 1 HFAF Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H](C)c1onc(-c2cccnc2)c1C(=O)O 2356302067 LGWXFLIJSVNOKD-ZDUSSCGKSA-N 418.413 2.815 0 1 HFAF C[C@@]1(CO)[C@H]2Cc3sc(=Nc4cccnc4)[nH]c3[C@H](CC(=O)O)[C@@]2(C)CC[C@H]1O 2356865702 WLSBLMHUJHEDMZ-RJVYKLGNSA-N 417.531 2.594 0 1 HFAF CCCC(C)(C)C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1cccc(Cl)c1 61907308 HLGLLBSLUYLGTA-SFHVURJKSA-N 400.928 2.962 0 3 HFAF C=CCn1c(O)c([C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(O)nc1=S 17045786 WOQAVWAYCPJHSO-KRWDZBQOSA-N 417.487 2.721 0 1 HFAF biogenic CC1=C(C(=O)OCCCO[N+](=O)[O-])[C@@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26576663 KDHUGVTVHLIGFI-OAHLLOKOSA-N 418.362 2.719 0 1 HFAF COC(=O)CNC(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C 34761187 BORVLTYUPGZZMD-UHFFFAOYSA-N 409.486 2.950 0 1 HFAF Cc1cc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3C2=O)no1 34860597 AGIYSKFTOBBLHI-UHFFFAOYSA-N 416.437 2.746 0 1 HFAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCCCN(C)C)cs1 82069251 ZADGKHXUZCQZOU-QGZVFWFLSA-N 403.548 2.932 0 1 HFAF COc1cccc(CNC(=O)[C@H](C)NC(=O)c2coc(-c3cccs3)n2)c1OC 82082991 ZOAFINZYVNFTLS-LBPRGKRZSA-N 415.471 2.855 0 1 HFAF CC[C@H]1Cn2c(c(NC(=O)C3CC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82208387 RNPYOMVYDFGXRZ-LBPRGKRZSA-N 423.300 2.918 0 1 HFAF C[C@H]1CNc2c(NCc3cc4ccccc4o3)c(=O)n(Cc3ccncc3)c(=O)n21 82211334 WSZPNOOKMRCUBC-AWEZNQCLSA-N 403.442 2.798 0 1 HFAF O=S(=O)(c1ccccc1)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N[C@H]2CO 95878786 PXTOKMABBRVFCH-WBAXXEDZSA-N 423.332 2.987 0 1 HFAF Cn1c(O[C@@H]2C[C@@H]3CC[C@H](C2)N3c2ccc(F)cc2)nc(-c2ccncn2)cc1=O 149418824 NKYHIBBKLWJKSQ-PIIMJCKOSA-N 407.449 2.955 0 1 HFAF Cc1noc(C)c1-c1ccc2c(c1)[C@](NC(=O)CN(C)C)(c1ccccc1)C(=O)N2 219446548 UPYWHKVCZIVSAP-HSZRJFAPSA-N 404.470 2.832 0 1 HFAF COc1nccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c12 586943117 VZEZRYMCWNXDCX-UHFFFAOYSA-N 401.275 2.794 0 1 HFAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c(O)ncnc4[nH]3)CC2)cc1 586955183 MDDMXQDKHUOKCS-UHFFFAOYSA-N 401.492 2.750 0 1 HFAF CN1CCC(NC[C@@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@H]2O)CC1 2356316088 CYXPDXQFBYVEES-VWPQPMDRSA-N 403.498 2.616 0 1 HFAF COc1c(OC)c([S@](C)=S)c2c(c1N(C)C)CCS[C@@]2(OC)C(C)=O 2356791286 INKHOLVHNFIWGJ-GKVSMKOHSA-N 403.591 2.516 0 1 HFAF COc1ccc(CCN2C(=O)C[C@H]3C(=C(N)Oc4ccc(C)cc43)C2=O)cc1OC 206391838 RYXUUCDAELARIJ-MRXNPFEDSA-N 408.454 2.660 0 3 HFAF Cn1cc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)c2ccccc21 4239016 YHMUPKAMQAHKPT-UHFFFAOYSA-N 402.458 2.517 0 1 HFAF O=C(O)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 22941529 PJDHKNHRODMMJT-FQEVSTJZSA-N 413.905 2.500 0 1 HFAF CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(NCCN(C)C)n1 28525056 BBNZEKVIYZFEED-UHFFFAOYSA-N 401.442 2.672 0 1 HFAF COc1ccc2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)[nH]c2c1 34083163 KDBRQRUZNGTCIF-OAHLLOKOSA-N 405.454 2.732 0 1 HFAF CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3cccc(N(C)S(C)(=O)=O)c3)cc2C1 38216278 KJGGJMVDQRUQSH-IBGZPJMESA-N 422.572 2.544 0 1 HFAF CC(C)N1CCN(CCN2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1 43010255 GNQOCBGVODGUEX-UHFFFAOYSA-N 400.445 2.853 0 1 HFAF C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)N(C)C 66112180 FFSRLRZFLNGBLZ-MHECFPHRSA-N 423.513 2.603 0 1 HFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C(C)(C)C)CC[C@@H](NC2CCOCC2)C1 66113338 LHECWLXLHXBQRA-XUJKJYMVSA-N 419.610 2.808 0 1 HFAF O=C(COc1ccccc1Br)c1ccc(NCCN2CCOCC2)nc1 73196347 KZYNYBXEAHUALR-UHFFFAOYSA-N 420.307 2.850 0 1 HFAF CC(C)(C)OC(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1 95592872 CQMOSWGPJHVHLC-UHFFFAOYSA-N 405.524 2.921 0 1 HFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95866121 JYVWDYFMTQIIBZ-GPXNEJASSA-N 413.477 2.560 0 1 HFAF COc1ccccc1CN1[C@@H](CO)[C@@H]2c3ccccc3N(C(=O)C3CCOCC3)C[C@@H]21 95893795 QDCNMSDOXYJOGJ-WPFOTENUSA-N 422.525 2.797 0 1 HFAF C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 101288981 SUEVIEXTDWFJFM-SECBINFHSA-N 403.435 2.526 0 1 HFAF COc1ccc(CCN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)cc1 115731831 XBGFUWJOKAEVFH-UHFFFAOYSA-N 409.446 2.556 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cc(Cl)ccc4-n4nccn4)C[C@H]3C2)n1 116828244 GEMAIVSIEYUQIM-HOTGVXAUSA-N 423.908 2.536 0 1 HFAF NC1=N[C@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H](CCC(F)(F)F)C21COC1 149320763 SIJQFJDBAGZTQE-VQIMIIECSA-N 420.391 2.804 0 1 HFAF CC(C)(N)CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169240848 FQQIJMFIYQPLDE-QGZVFWFLSA-N 414.460 2.816 0 1 HFAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCc3ccncc3)ccc1-2 209703050 RCYHIHHLAVJHHV-IBGZPJMESA-N 405.454 2.998 0 1 HFAF CCCCOC(=O)NCC(=O)NC[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253632722 AUGWEKNRGQNGAB-VJHCBXJLSA-N 410.511 2.624 0 1 HFAF O=C(Cc1ccccc1)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 299833527 PRNRHIGTJWZPDT-UHFFFAOYSA-N 401.470 2.620 0 1 HFAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(O)nc(S)nc2[nH]1 586999862 JMAJAKUVKDLFGF-UHFFFAOYSA-N 407.205 2.589 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(-c3nc(Cl)cnc3Br)[nH]c2c1 587005390 GSZVJEDGAVGJBG-UHFFFAOYSA-N 416.688 2.686 0 1 HFAF Oc1nc(NCc2ccccc2)c2nc(-c3cnc4ncnn4c3C(F)F)nc-2[nH]1 587128950 UYTONJGRWHAERX-UHFFFAOYSA-N 409.360 2.665 0 1 HFAF CC(=O)N[C@@H](Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)c1ccc(C)cc1 587216832 OFWBQECNDUGQLU-KRWDZBQOSA-N 400.504 2.542 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(C[C@H](C(=O)O)N(C(=O)OCc4ccccc4)C1)[C@@H](C2)C3=O 587436611 SCXMWOXYQOVKFT-YGKZAACZSA-N 423.421 2.677 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](CN1CCOCC1)(c1c(C)nn(C)c1C)CC2=O 587475055 KRQNVLWYPRMFAY-QHCPKHFHSA-N 413.518 2.888 0 1 HFAF O=C(c1ccn(Cn2cccn2)n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661125 NBPUGQRRZJQYCV-UHFFFAOYSA-N 414.400 2.790 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C[C@H](N)C(=O)O)(c2ccccc2N)N1 587746344 MSTOJNYEQZKIAT-ABCOOTEDSA-N 422.298 2.750 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c1 587959934 SQTPIYSXZQEAMD-UHFFFAOYSA-N 401.488 2.859 0 1 HFAF C[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)CC(C)(C)C1=O 653784834 DWEIYAPORXUNTH-ZDUSSCGKSA-N 411.424 2.528 0 1 HFAF CC1=CCCc2cc(O)cc(c2)NC(=O)C[C@H](O)C=CC=CC[C@H](O)[C@H](C)[C@@H]1O 2356832039 JSYCWEMXHQSUGT-DTPUHQDNSA-N 401.503 2.835 0 1 HFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCCC3)c21 2456166 HEFAIBHFXYDYNJ-UHFFFAOYSA-N 401.326 2.923 0 3 HFAF Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5[nH]4)CC3=O)ccc12 13439835 UBDHHNYVNUTFEY-UHFFFAOYSA-N 421.892 2.586 0 1 HFAF CNC1([C@@H]2CCN(c3ccc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3OC)C2)CC1 34296661 ZULBINOBBBKAFW-ISTRZQFTSA-N 415.465 2.570 0 1 HFAF COc1cccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3ccnc3)n2)c1 35271135 JWXNMIUXCQSJPN-SFHVURJKSA-N 406.490 2.736 0 1 HFAF Cn1c(-c2cccc(Cl)c2)nc(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc21 40934785 ONLUHQDUBOEVQD-UHFFFAOYSA-N 424.888 2.591 0 1 HFAF NS(=O)(=O)c1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1 49033124 UTVXGMXIEZCHNS-UHFFFAOYSA-N 407.439 2.857 0 1 HFAF CN[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@H](O)CNC(C)C)ccc4[C@H]3CC[C@]12C 66065861 INDSVYOREPTGPP-HKKSIRDLSA-N 416.606 2.839 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CC(=O)O[C@@H]23)OCO4)cc(OC)c1OC 71789560 WAUHQGISELPJNL-NHDXWUKRSA-N 414.410 2.552 0 1 HFAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)OCCN)co2)cc1 82070611 YKGBYRHKMJLNAG-OAHLLOKOSA-N 403.479 2.921 0 1 HFAF Cc1nc(N)ncc1-c1cc(Nc2cnc3ccccc3c2)nc(N2CCOCC2)n1 84634944 XRPFZLXKAPBQOJ-UHFFFAOYSA-N 414.473 2.953 0 1 HFAF COCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4nccs4)C3=C2)cn1 149072838 FCCXJYITQHDTHC-UHFFFAOYSA-N 419.510 2.882 0 1 HFAF O=C(O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12 299852020 MDXDEVDOOLNVAH-UHFFFAOYSA-N 411.849 2.900 0 1 HFAF COC(=O)c1cc2[nH]c(CNS(=O)(=O)/C=C\c3ccc(C)cc3)nc2cc1OC 586940864 IMRGTPVBYQPKOO-HJWRWDBZSA-N 415.471 2.757 0 1 HFAF COc1cc2nc(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)[nH]c2cc1OC 586946760 OWBSJOPQLWAYMC-CQSZACIVSA-N 417.487 2.704 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2c1 587092484 PWEXAWYRMBSFTK-JTQLQIEISA-N 406.430 2.771 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c2c1 587232787 CDSKGAXLGDMVHJ-KBPBESRZSA-N 408.524 2.974 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587436662 TVXLNFWRHKQZHB-DGCWBMGLSA-N 403.431 2.666 0 1 HFAF O=C(Nc1ccc(Cl)c(S(=O)(=O)C2COC2)c1O)N[C@H]1CCC=C1Cl 1772614900 ZSSKDDCQISXUEZ-NSHDSACASA-N 407.275 2.625 0 1 HFAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4[C@H]([C@@H]5C[C@H](C)C(=O)O5)CCC[C@@H]4[C@H]3[C@@H]2C)OC1=O 2356532050 PXTQVJAGAFWQEI-YDVUMROHSA-N 403.519 2.846 0 1 HFAF CC[C@@H]1O[C@@]2(C)[C@H](O)[C@H](C=CC=CC=Cc3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@@H]2O 2356734845 ZPRKRBDMVCYLBR-CTPUXGQESA-N 418.486 2.529 0 1 HFAF COCCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F 4964933 GONXTWCHQKNIGC-SFHVURJKSA-N 420.510 2.956 0 3 HFAF CCCCNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O 8472585 ZVSMLSYMZIIUBD-DMZKTXOQSA-N 412.490 2.517 0 1 HFAF biogenic O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1)[C@@H]1C[C@H]31 12508813 CVFRAPADPJHEKM-NVNANWAMSA-N 423.532 2.781 0 1 HFAF C=C[C@]1(C)C[C@H](O)C2=C([C@H]1O)[C@H](OC(C)=O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OC 14811946 FRAHTHJEPSSXBM-IOBRITOISA-N 406.519 2.922 0 1 HFAF biogenic Cn1c(C(=O)NCCc2ccco2)cc2cc(S(=O)(=O)N3CCCCC3)ccc21 21097471 ZIQMWWDCQHOZLF-UHFFFAOYSA-N 415.515 2.918 0 1 HFAF COc1cc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(C)CC3)C2)c2ccccc2n1 23338857 GDOZUWUNAZEBMS-SFHVURJKSA-N 424.545 2.650 0 1 HFAF CC(C)[C@H](CO)Nc1nc(Nc2ccc(O)c(C(=O)O)c2)c2c(n1)N(C(C)C)CN2 70719276 DDFIXTYUOUMBPV-AWEZNQCLSA-N 416.482 2.651 0 1 HFAF O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1 84688376 LRXGBYNAHIRXGB-UHFFFAOYSA-N 424.476 2.921 0 1 HFAF C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCC1 95562175 JWZGDCVVSRAFCT-IBGZPJMESA-N 401.507 2.766 0 1 HFAF O=C(C1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1 95794675 LLJZRPQVTFULKA-FGZHOGPDSA-N 419.525 2.843 0 1 HFAF COC(=O)c1cc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2cn1 587020110 XHAWTMKKRKPENB-UHFFFAOYSA-N 409.427 2.750 0 1 HFAF Fc1cc2[nH]c(-c3nccnc3I)nc2cc1-n1cccn1 587186757 SDWYSSVKGZBPKU-UHFFFAOYSA-N 406.162 2.949 0 1 HFAF O=C(c1c(CO)oc2cc(Br)cnc12)[C@@H]1CCCN1C(=O)C(F)(F)F 587276697 RXGWLUWLBLQBFS-QMMMGPOBSA-N 421.169 2.819 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)N2C 587771015 DUHXYXLABPXRGY-NNZWTAJHSA-N 411.315 2.973 0 1 HFAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OC)N[C@@H](C)Cc1ccc(F)c(Br)c12 587809502 ROIKBLYXMKXPKJ-NFUMBEDXSA-N 414.271 2.690 0 1 HFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)NCCN1CCOCC1 587863037 BKRMMBLLYVUSSS-UHFFFAOYSA-N 414.453 2.632 0 1 HFAF CCOC(=O)c1[nH]cnc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962925978 KUDYSYKAQLQWRS-ZWKOTPCHSA-N 423.425 2.773 0 1 HFAF CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12N[C@H]1CC[C@H]1c1ccc(OC)cc12 962990981 CODTVRIEWWZUCS-JLEJFLCFSA-N 402.491 2.781 0 1 HFAF CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C(=N)N)cc1 1857752403 JKEIYLGSKQBAPC-GOSISDBHSA-N 402.520 2.755 0 1 HFAF O=C(O)CCC(=O)N1C[C@H](F)[C@H](OCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1 2356398188 NFKIQIJOKYBQPI-GXFFZTMASA-N 403.332 2.512 0 1 HFAF O=C(O)C[C@H]1CCN(C(=O)COc2ccccc2)C[C@H]1Cc1nc2cnccc2[nH]1 2356704947 NZQHMYOJEKGTTG-HZPDHXFCSA-N 408.458 2.519 0 1 HFAF O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1 1337011 QPDPECOLLPELOP-UHFFFAOYSA-N 405.447 2.881 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1 61904637 ZPWIKLUAEDVOKY-QGZVFWFLSA-N 418.437 2.556 0 3 HFAF CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N[C@@H](C)c2ccco2)c1=O 12508394 NRJPXIJVLBZVNG-INIZCTEOSA-N 407.470 2.925 0 1 HFAF N=C(N)c1cccc(/C=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 29312306 JKDFPVVULZXZIM-JYRVWZFOSA-N 420.494 2.937 0 1 HFAF CO[C@@H]1CC[C@]2(C)OC[C@H](C)[C@@H]3C[C@@H](C)[C@@H](OC(C)=O)[C@@H]4[C@H]3[C@@H]2O[C@@H]4C[C@@]1(C)O 42889595 SHHCCZSDXWGINH-VEHIGWQSSA-N 410.551 2.949 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95795777 HLZWKGXVCVSAJO-GPXNEJASSA-N 419.525 2.826 0 1 HFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccnc2O[C@H]1CN(C)Cc1ccc(F)cc1 95852962 CTLWAFRTWDIFBT-YRNRMSPPSA-N 401.482 2.573 0 1 HFAF O=C(C1CCCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccn1 95893426 NRWPFAPAEMLRBB-QZNHQXDQSA-N 405.498 2.516 0 1 HFAF NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1 143471737 VIFIWJGHCRMAKZ-BQYQJAHWSA-N 424.397 2.905 0 1 HFAF COc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 226069476 VIVKCZYKKIXBRZ-WHWRDJHUSA-N 423.807 2.585 0 1 HFAF COC(=O)C[C@]1(C(OC)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351507 UVLRFWUFIQSUFM-RXVVDRJESA-N 404.390 2.811 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)N4CCC(O)CC4)cc1)[C@@H](C2)C3=O 587444888 SATOMZUTFLBEFX-YADARESESA-N 423.465 2.546 0 1 HFAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cccc(S(=O)(=O)N(C)C)c4[nH]1)(C3)C2 587951638 XDTCESVRJJVSAJ-XFKLWTPLSA-N 417.531 2.967 0 1 HFAF COc1ccc(CN2CCN(C/C=C/CN3C(=O)c4ccccc4C3=O)CC2)cc1 653715003 VMKZAQUMNOBUNX-SNAWJCMRSA-N 405.498 2.665 0 1 HFAF CCOC(=O)c1c(NC(=O)C[C@H]2SC(=N)NC2=O)sc2c1CCC(F)(F)C2 653779519 KCUPVQFZDAERQK-MRVPVSSYSA-N 417.459 2.544 0 1 HFAF O=C1C[C@@]2(NC3(CC3)Cc3ccc(Br)cc32)[C@H](C2CCOCC2)CN1 961747145 GPNWTJGSYVYHKE-PXNSSMCTSA-N 405.336 2.885 0 1 HFAF CCCc1nn(C)c2c1N[C@]1(NC2=O)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21 1772610536 LXTGSRNMMXCGGO-OAQYLSRUSA-N 411.462 2.663 0 1 HFAF CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)C4CC4)n3)C2)cc1 1772651730 MQTXGWVAWOXXGO-OXJNMPFZSA-N 409.534 2.973 0 1 HFAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1noc2c1CCc1ccccc1-2 1857643441 DCCTWPDJLRZWLP-SFHVURJKSA-N 408.458 2.635 0 1 HFAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C(=O)O)c1O2 2356803597 XGUFMAUYGBDFJS-OIAUHUKUSA-N 418.486 2.781 0 1 HFAF CCO[C@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@@H](C)[C@@H]1CCCO 13634742 BKNHSZQFROXTBW-RFWXGWTQSA-N 402.535 2.632 0 3 HFAF C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)c2ccc(O)cc2)CC(=O)O1 13918883 CWDPXIRMHATEAZ-GCZRXQRWSA-N 422.543 2.678 0 3 HFAF Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)[C@@H]1CCCO1)C2 12024034 NXBDFYGJHWYLTR-YJJPMGAVSA-N 411.527 2.845 0 1 HFAF COc1ccccc1N1CCN(Cc2cn3c(=O)n(C)c4ccccc4c3n2)CC1 13780708 HXLLCJGRHWUPQE-UHFFFAOYSA-N 403.486 2.517 0 1 HFAF CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)NC(=O)N[C@@H]1C 18283715 ZECJKVIUPNJVAA-QFDOALFCSA-N 410.898 2.626 0 1 HFAF Cc1noc2ncnc(N3CCC(C(=O)NCCN(C)C4CCCCC4)CC3)c12 20944906 PQSHLFYLSSOGLA-UHFFFAOYSA-N 400.527 2.523 0 1 HFAF COc1cc(OC)nc(Sc2cccc(I)c2C(=O)O)n1 81952191 ZKIGNJMVACVDBC-UHFFFAOYSA-N 418.212 2.948 0 1 HFAF CC[C@@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccncc3)c2=O)N1 82208306 GRJJWSBGNDZKAS-QGZVFWFLSA-N 411.506 2.566 0 1 HFAF O=C(O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 95900221 MPRUPAINZQILBH-HUOQQOJOSA-N 416.405 2.939 0 1 HFAF C[C@@]1(c2cc(CC(=O)c3ccc(OCCO)cn3)ccc2F)CCSC(N)=N1 96172052 DRNMWZOWJYPKLH-FQEVSTJZSA-N 403.479 2.684 0 1 HFAF CN1C[C@H]2[C@@H](C1)[C@@H]2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cn(C)cn1 101270895 AZPNIOXCMXPLKP-FVQHAEBGSA-N 408.424 2.769 0 1 HFAF CNC1=NC(=O)[C@H]([C@@H](C)c2cn(C(=O)O[C@@H](C)CN(C)C)c3ccccc23)S1 169320532 QXTPGAMKPIJSRE-DCGLDWPTSA-N 402.520 2.897 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C)c(N3CCC[C@H](N)C3)n2)n1 216481036 APJNEWHEOPKPSA-KRWDZBQOSA-N 400.490 2.817 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c12 586913462 LKZCGOKSXWPBHR-UHFFFAOYSA-N 401.488 2.615 0 1 HFAF O=S(=O)(Cc1nc2cnc(Cl)[nH]c-2n1)Nc1ccc(N2CCCCC2)cc1 586950889 LGYBZPPRSBNPEY-UHFFFAOYSA-N 406.899 2.890 0 1 HFAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(S)nc(S)nc4[nH]3)CC2)cc1 586954549 KCCHSWJAQGTOPE-UHFFFAOYSA-N 421.573 2.807 0 1 HFAF COC(=O)[C@@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)OC(C)(C)C 587394733 ZQZHVPSYILSYKK-YCRPNKLZSA-N 404.463 2.854 0 1 HFAF COCC(=O)N[C@@H]1[C@@H](c2ccccc2)N(Cc2ccncc2Cl)CC[C@]1(C)O 2356546235 FIQUYDQOPJNBFA-NJYVYQBISA-N 403.910 2.564 0 1 HFAF COC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1 1328930 VTPXPNGZTIHXEP-UHFFFAOYSA-N 405.457 2.803 0 3 HFAF Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCOCC4)cccc2-3)s1 595003 NWEQNXJINNWDOP-UHFFFAOYSA-N 424.486 2.730 0 1 HFAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 4049092 WUBPSEMCKHGRQZ-JTHBVZDNSA-N 423.513 2.626 0 1 HFAF CCN(CC)c1c(N[C@@H](Cc2ccc(-c3ccccc3OC)cc2)C(=O)O)c(=O)c1=O 26000081 OUOYSXSWASMDOM-SFHVURJKSA-N 422.481 2.912 0 1 HFAF COC(=O)[C@H](CCSC)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C 40406291 PRQICHVJTKVUBX-ROUUACIJSA-N 401.532 2.768 0 1 HFAF COC1=Nc2ccccc2C2=N[C@@H](CN3CCN(c4ccccc4OC)CC3)CN12 100740217 WMFLGTFMKOIHKK-KRWDZBQOSA-N 405.502 2.596 0 1 HFAF CCn1cc(-c2cc3c(-c4cccc(N5CCNC[C@@H](F)C5)n4)n[nH]c3cn2)cn1 205255761 RVDMLVBMTHFTNU-OAHLLOKOSA-N 406.469 2.651 0 1 HFAF CC(C)(CN1CCOCC1)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21 299836482 NJIMMCJWYQAPMV-UKRRQHHQSA-N 416.472 2.651 0 1 HFAF Cc1ccc(OC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2ccnn2)nc1 473162782 MACPUJDVGQEOBK-ZHALLVOQSA-N 404.474 2.746 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(CCO)cc4[nH]3)cccc12 586941103 FUZBNSBTUFRMMX-UHFFFAOYSA-N 424.526 2.795 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc3cn[nH]c3cc2[nH]1 586945551 IXNKPTHJAGVZIO-AWEZNQCLSA-N 411.487 2.872 0 1 HFAF CCOC(=O)[C@@H]1CN(CC)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580369 CAPDTDCHYYLPKG-NVVBAYIOSA-N 411.454 2.998 0 1 HFAF CN1CCN(c2ncc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CC1 587597411 UZFLWHXLXQKYGN-DENIHFKCSA-N 418.453 2.637 0 1 HFAF Cc1[nH]c2ccc(F)c(Cl)c2c1CCCN1C(=O)[C@@H]2[C@@H](N=CN2C)N(C)C1=O 587632129 POLVWDDBNYMGGJ-IRXDYDNUSA-N 405.861 2.764 0 1 HFAF O=C(NCc1ccc(F)cn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857544382 CIYKDGMUWCWDAW-UHFFFAOYSA-N 410.478 2.816 0 1 HFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)CCc2ccccc2)[C@H]1NC(C)=O 1857656232 XSCZMIZKGMVMKD-TUNNFDKTSA-N 416.518 2.597 0 1 HFAF OC[C@@H]1[C@H](O)C[C@H](NCc2cccc(Cl)c2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356289565 XHBGRZXYHRGAIK-CLAROIROSA-N 424.932 2.882 0 1 HFAF CC(=O)O[C@]12CC=C(C)[C@@H](O)C[C@@]13CC[C@H]2[C@](C)(C=CC=C(C)C(=O)O)OC3=O 2356434118 GFNSUMXEBWZIRI-BVKOHWRASA-N 404.459 2.688 0 1 HFAF Cn1cc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)cn1 12431083 DBTXEQOUNIUNFU-UHFFFAOYSA-N 405.502 2.789 0 3 HFAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCC(C)CC1)C(=O)OC(C)(C)C 15952263 ADTZWSGOGAWRAJ-HNNXBMFYSA-N 406.527 2.768 0 3 HFAF OC[C@@H]1CN(Cc2ccco2)C[C@H](n2cnc3c(Nc4ccccc4)ncnc32)O1 61902566 XROZWPXWDHIBRP-ZWKOTPCHSA-N 406.446 2.555 0 3 HFAF COC[C@@H]1CCCN1C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1 603800 PETARVSUFSTELX-NSHDSACASA-N 420.267 2.585 0 1 HFAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4206406 MJLUNOFPXDJLQO-MJGOQNOKSA-N 419.934 2.942 0 1 HFAF COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)NC(C)(C)C)[C@H]3C[C@@H]21 13820266 QLIVHAPGDKIORC-UXPWSPDFSA-N 407.580 2.712 0 1 HFAF CCc1oc(=O)c(Cc2c(OC(C)=O)c(C)c(CC)oc2=O)c(OC(C)=O)c1C 15268747 PKFDWCUVKIMRPD-UHFFFAOYSA-N 404.415 2.776 0 1 HFAF biogenic N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCCC1)Cc1cc(F)c(F)cc1F 43025146 BNJKISKKEISOIC-CVEARBPZSA-N 411.468 2.661 0 1 HFAF O=C(CSc1nnc(-c2ccc(NC(=S)NCCO)cc2)o1)c1ccccc1 73169777 OQWVKJMEWFYFJK-UHFFFAOYSA-N 414.512 2.990 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95904241 PFMWSTJZTYXRIR-ZCNNSNEGSA-N 411.458 2.530 0 1 HFAF C[C@@]1(c2cccc(NC(=O)c3cnc(OC[C@@H]4CCO4)cn3)c2)CCSC(N)=N1 146803635 XDPGUCZOTHSVFH-YWZLYKJASA-N 413.503 2.563 0 1 HFAF COc1cccc(-n2nccn2)c1C(=O)N1[C@H]2CC[C@H]1[C@@H](COc1ccc(F)cn1)C2 473162499 DFEKQDAZWFHCQK-PVAVHDDUSA-N 423.448 2.882 0 1 HFAF CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)n1c(O)nc2ccccc2c1=O)C(=O)O 504269266 PGKZDBLPSWBQQE-ZOCIIQOWSA-N 423.469 2.501 0 1 HFAF biogenic O=S(=O)(c1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1)N1CCOCC1 587084195 IZOXRVGJGXTVQO-UHFFFAOYSA-N 413.286 2.953 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2c(C)c(Br)cnc2[nH]1 587566562 SYHOXRDMPDTJAA-UHFFFAOYSA-N 414.300 2.948 0 1 HFAF CCOC(=O)CNc1ncc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587754488 JTJYIZFOCBNMBC-BTDLBPIBSA-N 423.286 2.977 0 1 HFAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@]2(N1)C(=O)Nc1cc(F)cc(F)c12 962641788 QCBJXEDMRJIZIW-CXAGYDPISA-N 414.286 2.658 0 1 HFAF COc1cc2c(cc1OC)[C@@H](c1cn(C)nc1O)N(C(=O)c1ccccc1N)CC2 963159015 OTUQPXLIUREETA-FQEVSTJZSA-N 408.458 2.513 0 1 HFAF C[C@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cnn(C)c4)cc3n2)C[C@@H](C)O1 1772621885 CZVGDPRMVBLABU-OKILXGFUSA-N 414.535 2.542 0 1 HFAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ccccc1-n1nccn1 1772622262 WAXRXPQAVVNYLR-KBPBESRZSA-N 417.395 2.839 0 1 HFAF COc1cc(-n2c(=O)nc(O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1 1857563811 YGXKWHYOUVMDLR-UHFFFAOYSA-N 403.394 2.890 0 1 HFAF CN[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1C(=O)O 2356532681 UBDWLHPISVQREF-WOJBJXKFSA-N 411.502 2.685 0 1 HFAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CCC[C@]([C@H](C)OC(C)=O)(C1)[C@H]23 2356658210 KINNGRYIALGMHS-FVGIQXBDSA-N 412.486 2.692 0 1 HFAF COc1cc(CC[C@H](C[C@@H](O)CCCCCNC[C@@H](C)O)OC(C)=O)ccc1O 2356775226 JMROYKIYSOSHIO-LSTHTHJFSA-N 411.539 2.547 0 1 HFAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 4051811 SPIWZHUDETYEFH-XKCSPQBFSA-N 421.497 2.914 0 1 HFAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C 9212293 ITRJWOMZKQRYTA-QKIVABDASA-N 402.487 2.561 0 1 HFAF CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 13607546 VGXFIZVZRKZEGJ-XNRHGJAWSA-N 404.459 2.819 0 1 HFAF Cc1ccc2c(c1)N(C(=O)N1CCN[C@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 13796250 PAVPTJRJTGQHGV-OAHLLOKOSA-N 411.506 2.870 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)OC[C@@H]2CCCN2C)cs1 82070923 AKMPIOQMBQFZFI-CABCVRRESA-N 417.531 2.965 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@H](C)c3ccccc3)[C@@H]2N1CC 100142751 ZMVMPHHWVOTKTD-AKWFHMCHSA-N 421.541 2.742 0 1 HFAF CN1CCN(c2ccccc2C(=O)NCCCCCC(=O)Nc2ccccc2N)CC1 117585521 RVBJDXUDTNYCNY-UHFFFAOYSA-N 423.561 2.950 0 1 HFAF O=C(Nc1cccc(N2CCOCC2)c1)c1ccc2cc3n(c2c1)CCCNC3=O 147706878 FULKQUJDAPCALW-UHFFFAOYSA-N 404.470 2.864 0 1 HFAF CC(C)COC(=O)NC[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 169305600 GNHMVTNVKQLOBK-ZFCANOHDSA-N 404.850 2.535 0 1 HFAF c1ccc([Si]2(c3ccccc3)CC[C@@H](N3CCN(c4ncccn4)CC3)C2)cc1 170112553 IMRORAWGDQBJKV-OAQYLSRUSA-N 400.602 2.634 0 1 HFAF O=C([C@H]1CCCO1)N1CCN(C[C@H](NCc2ccccc2)c2ccc(F)cc2)CC1 198329047 YGAVYVPHWNYWGB-XZOQPEGZSA-N 411.521 2.980 0 1 HFAF CC(=O)Oc1ccc(C[C@H](OC(C)=O)C(=O)c2ccc(OC(C)=O)cc2O)cc1 238734430 XYTUBPYFYSWFDL-FQEVSTJZSA-N 400.383 2.600 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cccnc2C)C3)n1 473180515 XIZVZLSOWLSJJB-SQNIBIBYSA-N 404.474 2.746 0 1 HFAF O=C(O)CCN(CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)Cc1ccccc1 587193837 SPSKLIFZRZSQNR-UHFFFAOYSA-N 422.529 2.915 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N3CCOCC3)nc2)N1 587775578 TWJDFCKMDPTLPE-PIGZYNQJSA-N 407.287 2.838 0 1 HFAF CCOC(=O)[C@]1(c2csc(N)n2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587852649 MOTLDJIGDOSFKA-PWJLMRLQSA-N 414.300 2.968 0 1 HFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1c[nH]c(C(=O)NCCCN(C)C)c1 963610299 OWSOXYHFJLIQRB-CMJOXMDJSA-N 414.550 2.511 0 1 HFAF CC1(C)CCN(C(=O)COCc2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)C1 1772624441 JBPLBVUEGZRICR-UHFFFAOYSA-N 423.517 2.750 0 1 HFAF CCC(CC)O[C@@H]1C=C(C(=O)NCCCCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O 1857774130 NKBNAKDLTFQAHQ-YTFSRNRJSA-N 415.578 2.861 0 1 HFAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(O)C(C)(C)CCC(=O)[C@@]21C 2356406442 WRVBJIVZZAJHJM-JASSGGQASA-N 418.486 2.787 0 1 HFAF O=C(NCc1ccco1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1 2356869252 XKDVLBXCSFKRIM-ILZDJORESA-N 409.465 2.704 0 1 HFAF Cn1cc(CN2CCN(Cc3cccnc3)CC2)c(-c2ccc3c(c2)OCCO3)n1 22933004 QVALFUNBEGRRAF-UHFFFAOYSA-N 405.502 2.571 0 3 HFAF COCCCNc1ccn2nc(-c3ccc(OCCN4CCOCC4)cc3)cc2n1 61906305 HMEQFGVYZVNNNP-UHFFFAOYSA-N 411.506 2.556 0 3 HFAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CO[C@@H](O)[C@@H]1Cc1ccccc1 3826555 RQJMBUCEYHNCIW-JAXLGGSGSA-N 412.486 2.683 0 1 HFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2cnccn2)C1 4612085 DDCRBIDVIWRUSN-QFUCXCTJSA-N 408.502 2.680 0 1 HFAF CC[C@@H](C)[C@H](NC(=O)CSc1nnc2c3ccccc3n(CC)c2n1)C(=O)OC 7096752 USGIAWGKZDJSHL-WBMJQRKESA-N 415.519 2.795 0 1 HFAF biogenic COc1cc2c(cc1OC)[C@]1(c3cc(OC)c(OC)c(OC)c3)OC[C@H](C2)[C@@H]1CO 28220257 MQVVZXIGRSYQLF-GJYADEQXSA-N 416.470 2.784 0 1 HFAF O=C1C(=O)N(C[C@@H]2COc3ccccc3O2)c2ccc(I)cc21 28457570 CDKFEFPWJYFQEG-LLVKDONJSA-N 421.190 2.661 0 1 HFAF O=c1n(-c2ccccc2)c(=O)n2n1CC=C1[C@H]2c2ccc(O)cc2OC12CCCC2 36473068 RIGIJERPXUYGHK-HXUWFJFHSA-N 403.438 2.741 0 1 HFAF C[S@@](=O)c1ccc(-c2nc3n(c2-c2ccc([S@](C)=O)cc2)CC[S@]3=O)cc1 40505746 DSORYYVYFDTNKN-VJGNERBWSA-N 418.565 2.813 0 1 HFAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCc3ccccc3)c2cc1OC 45194272 MJPXJPVGOCGDCV-UHFFFAOYSA-N 421.501 2.961 0 1 HFAF CCNc1nc(N2CC[C@@H](NC(=O)c3ccoc3)C2)nc2cc(OC)c(OC)cc12 82119065 ZGJTWDVGYNMBJK-CQSZACIVSA-N 411.462 2.681 0 1 HFAF CC(C)NC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95876964 RQSGWEWNBBBFJM-BZSNNMDCSA-N 410.356 2.792 0 1 HFAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21CC(=O)N(C)C(N)=N1 116248545 MCQFTCPFMYIOBK-DNOPENIRSA-N 406.324 2.953 0 1 HFAF Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)C3)c2n1 169283006 RUKGVZRSXAHREZ-TXPKVOOTSA-N 424.480 2.557 0 1 HFAF O=C(Nc1cnn([C@H](CO)c2ccccc2)c1)c1n[nH]c2cc(-c3cn[nH]c3)ccc12 169347463 KOYKWQIHXSRYBQ-HXUWFJFHSA-N 413.441 2.984 0 1 HFAF CC(C)OC(=O)c1ccc(N2CCC(OC(=O)N3CCN(C(C)C)CC3)CC2)nc1 221447260 IIDWRCSIRLZSTB-UHFFFAOYSA-N 418.538 2.778 0 1 HFAF O=c1nc(N2CC[C@H](F)C2)[nH]c(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 221551868 VFNDKRNVJVDIGW-JKSUJKDBSA-N 408.481 2.697 0 1 HFAF COC(=O)CCCC(=O)O[C@@H]1C=CC(=O)O[C@@H](C)CCCC=C[C@@H]2C[C@H](O)C[C@H]21 253639812 SGLITNALIKSZOM-ZWJWXYIHSA-N 408.491 2.857 0 1 HFAF CCOc1n[nH]c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1Br 586980414 XXNMZLZBYATKIK-UHFFFAOYSA-N 406.284 2.946 0 1 HFAF NS(=O)(=O)c1ccc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2c1 587042009 GOQCPKHYVUDVMR-CQSZACIVSA-N 408.892 2.519 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1OCC(=O)NC[C@@H]1CCCO1)O2 587387929 UWYHSXQUTUGQSR-BTYIYWSLSA-N 410.470 2.958 0 1 HFAF CC(=O)Nc1ccc([C@@H]2Nc3cc(F)cc4c(O)nnc(c34)[C@@H]2c2ncnn2C)cc1 653798077 LDOZYNZAILTQCF-MSOLQXFVSA-N 419.420 2.860 0 1 HFAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(CCC[C@H](N3C(=O)c4ccccc4C3=O)C2)N1 962913720 RKAWWEFIKARBBF-PIFXAOAFSA-N 408.429 2.859 0 1 HFAF COC[C@]1(c2ccnn2C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192025 XVJIUBNBNUCEAK-CJNGLKHVSA-N 403.788 2.581 0 1 HFAF COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1[C@H]1CNC(=O)C1 1857544686 GHMPGASLACURHJ-NWDGAFQWSA-N 414.897 2.900 0 1 HFAF CCOC(=O)c1ccc(-n2c(N(C)[C@H]3CCN(C)C3)nc3c(F)cccc3c2=O)cc1 1857574396 ZDUAXBRYIMGFRP-KRWDZBQOSA-N 424.476 2.842 0 1 HFAF COC(=O)c1cccc(N=c2[nH][nH]c3ccc(NC(=O)[C@@H]4CCC[C@H](N)C4)cc23)c1 1857747296 XNIXLCMRPXWNGY-HIFRSBDPSA-N 407.474 2.971 0 1 HFAF COc1ccc(CCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1Br 1857771947 PZYKPUNRXCMXDW-KRWDZBQOSA-N 407.308 2.782 0 1 HFAF CS[C@H](c1c[nH]c2ccccc12)[C@]1(O)NC(=O)[C@@](SC)(C(C)C)N(C)C1=O 1911577334 YNHWBYDWKYIJRH-LZQZEXGQSA-N 407.561 2.564 0 1 HFAF O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCN(c2ccccn2)CC1 3006289 ZPRNCXWXSIYVBY-UHFFFAOYSA-N 423.904 2.698 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)C/C=C/c1ccccc1 61928298 IEWQJLLBCCOPJL-OWLMGLOSSA-N 416.474 2.725 0 3 HFAF COC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCN1CCCC1 61944732 VYQCJHLEXJJAKH-ZDUSSCGKSA-N 423.362 2.783 0 3 HFAF CC(C)Oc1ccccc1N1CCN(CC2=NO[C@@H](CN3CCCCC3=O)C2)CC1 26402238 JAUBBRVLQJATCN-HXUWFJFHSA-N 414.550 2.753 0 1 HFAF CCCCOC(=O)NCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26506773 AUGWEKNRGQNGAB-HLQVMYQDSA-N 410.511 2.624 0 1 HFAF C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCC(N)=O)C1 29044420 UMOSOSYKHLGVBT-TXEJJXNPSA-N 410.312 2.771 0 1 HFAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@@H](C)C2 32264009 IHPSAIGCKPYNDR-MEDUHNTESA-N 417.845 2.661 0 1 HFAF biogenic C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C[C@@H](C)N1 40503759 LUSQNQNMXMFIJP-RKDXNWHRSA-N 408.861 2.596 0 1 HFAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21 66058776 UDCLTQDGBYLTCA-XJKSGUPXSA-N 417.966 2.656 0 1 HFAF O=c1c([C@@H]2Nc3ccccc3S(=O)(=O)N2)coc2ccc(Br)cc12 96273806 HIXBINVVCDSEHM-MRXNPFEDSA-N 407.245 2.958 0 1 HFAF COc1cc(NS(C)(=O)=O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1 144383170 TUCGHRRCOPUKGP-UHFFFAOYSA-N 419.507 2.854 0 1 HFAF O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nccs1 148957629 BLXRLDWQFVTLLB-KRWDZBQOSA-N 408.483 2.759 0 1 HFAF C[C@@H]1CCCC=C[C@@H]2O[C@@H](CC=CC=C[C@@H](O)CC=CC=CC(=O)O1)C[C@@H](O)[C@H]2O 254129084 CTOADWSMRKKIPA-XJFKMVOKSA-N 418.530 2.903 0 1 HFAF COc1cc(O)c2c(c1)C=CCC(=O)NCCCCNC(=O)CCC[C@H](C)OC2=O 299807108 OHKYYPKUAJKKED-HNNXBMFYSA-N 418.490 2.546 0 1 HFAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3cccnc3N)[nH]c2c1 587253253 DVSSVOMBFKASTI-UHFFFAOYSA-N 409.471 2.940 0 1 HFAF CCOc1ccc(-c2nn(-c3nc(N)cc(O)n3)c(=O)c3ccccc23)cc1OCC 587669448 NEESYKKTSBGMLU-UHFFFAOYSA-N 419.441 2.928 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)N1 587752015 PQDLKLREQNNSAX-JEOXALJRSA-O 419.274 2.944 0 1 HFAF O=C(Cc1cnc2ncnn2c1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 12434653 DXDUYRWGYVHNIB-QFIPXVFZSA-N 409.453 2.717 0 3 HFAF COc1ccc(C(=O)N(C)C2CCC([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)CC2)cc1 14963973 QXRZIGRCUPNJAY-ZCPDAEIISA-N 419.541 2.860 0 1 HFAF CNc1nc2[nH]c(-c3cccc(CNC(=O)c4csnn4)c3)cc2c2c1ncn2C 43072434 MFIHEMURNUGWKL-UHFFFAOYSA-N 418.486 2.940 0 1 HFAF Cc1cccc(N2CCN(C(=O)CN3CCc4nc(C)cc(C)c4C3=O)C[C@H]2C)c1 70461152 CVKFIHQXPOIMQU-LJQANCHMSA-N 406.530 2.742 0 1 HFAF CCNCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNCC)ccc1-2 96938168 XRPOEPBDXPJWFZ-UHFFFAOYSA-N 408.502 2.774 0 1 HFAF CN(c1ccc(C(=O)Nc2nccs2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149044953 OYAHKDANGQEJPC-CQSZACIVSA-N 420.502 2.777 0 1 HFAF CC(=O)O[C@H](C)[C@@H](C)C(=O)O[C@H]1C[C@@H](C)[C@H](O)C/C=C2\C[C@H](OC2=O)[C@H]1C(C)C 238784808 RWUCPOWMFTVLIA-ZJALWVOQSA-N 410.507 2.791 0 1 HFAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2cccc3c2OCO3)cc1 299837809 LCFBUUQCWVWOHS-ZDUSSCGKSA-N 413.377 2.932 0 1 HFAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(N)ncnc2[nH]1 587141936 ZXTJAKCBXSCCQD-LBPRGKRZSA-N 412.878 2.793 0 1 HFAF Brc1cncc2nc(-c3nccnc3I)[nH]c12 587186336 IABGACQPKFHQLY-UHFFFAOYSA-N 401.993 2.782 0 1 HFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(Cl)c(Cl)nc2[nH]1 587227833 ZVEBUGYNQREFPH-UHFFFAOYSA-N 408.245 2.807 0 1 HFAF COc1cc2c3c(c1)O[C@](C[C@H](C(=O)O)n1cncn1)(c1ccc(C)cc1)[C@@H](C2)C3=O 587430750 GQXQJOOSNMMTNH-YZZKKUAISA-N 419.437 2.954 0 1 HFAF CCOC(=O)CCC(=O)NC[C@]1(C(C)(C)C)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963634118 JKZWQNSYEICEKB-WNSKOXEYSA-N 420.550 2.939 0 1 HFAF CC(C)Nc1cc(-n2ncc3cc(F)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772644540 JKBFVARDLBFPLQ-MRXNPFEDSA-N 418.448 2.614 0 1 HFAF Cn1cc(-c2ccc(Cn3cc(C(=O)NC4CCNCC4)c4ncccc43)cc2)cn1 1857642069 OVUQFRSXDYAARA-UHFFFAOYSA-N 414.513 2.967 0 1 HFAF CC[C@]1(O)CCc2c(cc3cc4c(c(O)c3c2O)C(=O)CC[C@@H]4O)[C@@H]1C(=O)OC 2356393333 HGFBNXFMFYYSTI-OHOGDBNVSA-N 400.427 2.605 0 1 HFAF C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1 5068198 ZOCVRUICZCXAIR-CZUORRHYSA-N 416.528 2.722 0 3 HFAF CCCCOc1cccc(-c2ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c2)c1 34636224 WUTCKUGGBILMJS-UHFFFAOYSA-O 416.327 2.502 0 1 HFAF NC1=NS(=O)(=O)N(Cc2ccc(Cl)cc2)c2nc(-c3ccccc3F)[nH]c21 68246144 HVPXCCMCQGTMRU-UHFFFAOYSA-N 405.842 2.840 0 1 HFAF CC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4n3)CCCNC5=O)cnc21 117708898 KSLDAMNDQVGQHI-UHFFFAOYSA-N 403.446 2.748 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cccc(C#N)n1 146119459 CTNKRCZLWSUART-MAUKXSAKSA-N 421.501 2.791 0 1 HFAF CC(=O)OC/C(C)=C\CC[C@@]12O[C@@H](CC/C(C)=C\CO)[C@@](C)(CC[C@@H]1O)OC2=O 238781560 IHQAYDFBMPISCI-QXCWSUIKSA-N 410.507 2.589 0 1 HFAF NC1=N[C@@](c2cc[n+]([O-])cc2)(c2cccc(-c3cn(O)cn3)c2)c2cccc(F)c21 299853085 FMMXLNBBCOMJAO-QFIPXVFZSA-N 401.401 2.571 0 1 HFAF O=S(=O)(Cc1nc2nc(Cl)c[nH]c-2n1)Nc1ccc(N2CCCCC2)cc1 586951244 RTUWYBJKKPKQKK-UHFFFAOYSA-N 406.899 2.890 0 1 HFAF CCOC(=O)C1=C[C@@H]([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)N(C)C1=N 587516857 FOEMIVBXZVLJGM-UZUQRXQVSA-N 410.470 2.844 0 1 HFAF Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CC[C@@H](O)C3)nc21 653797817 LMGJIECDPADVSW-LLVKDONJSA-N 407.257 2.999 0 1 HFAF COC(=O)c1noc(C)c1[C@]1(c2ccccc2)NCCc2ccc(C(=O)N(C)C)cc21 962931564 OEDYHJKALPMDQR-XMMPIXPASA-N 419.481 2.909 0 1 HFAF CCOC(OCC)C(=O)C[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970337 RUPDBAFIWWULBY-KZULUSFZSA-N 405.825 2.791 0 1 HFAF CCN1CCc2c(sc(NC(=O)Nc3cscc3C(=O)OC)c2C(N)=O)C1 1772631983 UFWQCTRUWDPVFR-UHFFFAOYSA-N 408.505 2.717 0 1 HFAF CNS(=O)(=O)Nc1nnc2cc(OCC3C[C@@H]4C[C@@H](C3)C4(C)C)c(C3CC3)cn12 1857766057 VAZNYAUQBNANQM-HUUCEWRRSA-N 419.551 2.934 0 1 HFAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CNC3=O)c2)CC1 837580 NMUHNFGAJWPHNN-UHFFFAOYSA-N 422.529 2.848 0 1 HFAF CN(CCc1ccccn1)[C@@H]1CCN(C2CCN(c3ccc(F)cc3)CC2)C[C@H]1O 11821695 GNDZJMCTOLJAEK-DNQXCXABSA-N 412.553 2.799 0 1 HFAF Cc1noc(C)c1COc1ccc(C(=O)N[C@@H]2CN(CC3CC3)CCC[C@H]2O)cc1 15672112 KWEBBJYDJKLFNR-FGZHOGPDSA-N 413.518 2.836 0 1 HFAF biogenic COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CCN(C)CC1 95665926 DIFIBNQDJJJXEL-FQEVSTJZSA-N 411.546 2.826 0 1 HFAF CCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3cccc(OC)c3)cc1)[C@@H](CO)N2C(C)=O 95794632 BBYUHGUIIBEALQ-GGAORHGYSA-N 408.498 2.660 0 1 HFAF C/C=C/c1ccc([C@H]2[C@H]3CN(C(=O)Nc4ccc(OC)cc4)CC(=O)N3[C@H]2CO)cc1 95866351 KKMPSIUXWNLWCE-GWODHLHCSA-N 421.497 2.931 0 1 HFAF CS(=O)(=O)N(CCCCCCC(=O)O)CCC[C@@H](O)COc1ccc(F)cc1 139921374 LIILGFYPUDQVOG-QGZVFWFLSA-N 419.515 2.642 0 1 HFAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(=O)NC)cc3)oc2c1 168177778 OKFOFDWFSSCBIO-ZDUSSCGKSA-N 406.442 2.870 0 1 HFAF Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccc(F)cn2)cc1=O 169711451 OCGQJLADXLLGKJ-UHFFFAOYSA-N 410.449 2.609 0 1 HFAF CC(=O)N1CCC[C@@H](Nc2nc3c(-c4cc5c([nH]4)CCNC5=O)cccc3nc2C)C1 223414560 XFNCJVCQFOKSKF-OAHLLOKOSA-N 418.501 2.642 0 1 HFAF CO[C@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261102385 GRGGMNIWCOHOKK-GUDVDZBRSA-N 417.550 2.637 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(C)c(Br)cnc2[nH]1 586930909 VMDYQXHHVOJGTR-UHFFFAOYSA-N 411.281 2.564 0 1 HFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3[nH]c(O)nc(NCc4ccccc4)c-3n1)C2 587246632 IAFZTPBXWRXLTI-QHCPKHFHSA-N 416.485 2.974 0 1 HFAF CN(C)C(=O)c1ccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2c1 587260408 WUQJLLVPMPDPQT-KRWDZBQOSA-N 409.490 2.971 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CNC(=O)CCC(=O)O)(c1ccccc1F)O2 587385881 QUDMKZJENZZBOF-OAQYLSRUSA-N 400.406 2.558 0 1 HFAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@H](O)[C@H]2O)cc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c3oc(=O)cc(OC)c3C)[C@@H](O)[C@@]2(C)[C@@]1(C)O 14857442 GPXPJKFETRLRAS-XDOJHVPMSA-N 418.486 2.734 0 1 HFAF endogenous,in-man CC[C@H](C)[C@H](NC(=O)c1cnc2ccccc2n1)[C@@H](O)C[C@@H](CC(C)C)C(=O)NC 26271423 BFQFGBZTVCMUJM-GQSCTRQFSA-N 414.550 2.934 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(-c3ccco3)n2)CC1 82141865 SMSWAVFZCPNSJP-MAUKXSAKSA-N 411.506 2.714 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2 95703479 AKVWJNLHFWAHRF-DFRJIUGTSA-N 424.545 2.862 0 1 HFAF CCCNC(=O)N1CC2(CCN(C)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95795974 SRSIIBUOAXCEIZ-LJQANCHMSA-N 414.550 2.619 0 1 HFAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4cnccc4c3)CC1)C2 167319063 YDCCEMINNAHUCT-UHFFFAOYSA-N 403.486 2.973 0 1 HFAF COC(=O)[C@H]1C[C@@]23CN(C)[C@H]4[C@H](C(=O)C(C)C)C[C@]2(CO)[C@H]4CCC2=C3[C@H]1CC2 238771634 DINUPMJXGFKYHJ-MNGRFEMPSA-N 401.547 2.820 0 1 HFAF C[C@H](O)C[C@@H]1C[C@H](O)C=CC=CC=CC[C@@H](O)C[C@H](O)CC=CC=CC=CC(=O)O1 299807730 SEDBAVXIUFCBOQ-VJFDXUIRSA-N 418.530 2.663 0 1 HFAF Cc1cc(C)nc(N[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(F)cc2-n2nccn2)n1 473170671 HJVKQPSOCLGURC-KBAYOESNSA-N 407.453 2.671 0 1 HFAF CN(C)S(=O)(=O)c1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)o1 586931872 NSJPKGSLJUJVMD-UHFFFAOYSA-N 405.661 2.884 0 1 HFAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 586945851 MRECAHUTFLCTLJ-UHFFFAOYSA-N 415.456 2.945 0 1 HFAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccnc(N)c2[nH]1 586956225 AFEVPKMIUGNZEH-UHFFFAOYSA-N 421.482 2.967 0 1 HFAF COC(=O)c1cc(Cl)c2[nH]c(CN(C)S(=O)(=O)c3ccc(F)cc3)nc2c1 587169615 FBLZVQMPVSBJHE-UHFFFAOYSA-N 411.842 2.963 0 1 HFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3nc(Br)c[nH]c-3n2)cc1 587225039 MGVVBNOFEDZNAI-UHFFFAOYSA-N 419.239 2.565 0 1 HFAF CC1(C)[C@H]2CC[C@@]1(C(=O)O)[C@@]1(C2=O)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21 962675861 XASRNWXUISEYLH-ZFIFVKQDSA-N 422.481 2.619 0 1 HFAF O=C1Cc2cc3c(c4c2CCN1[C@]41C(=O)Nc2ccc(Cl)c(Cl)c21)OCCO3 963269603 LBMKKPZDTDWTHP-HXUWFJFHSA-N 417.248 2.901 0 1 HFAF CC(=O)c1c(O)c(C(C)C)cc2c(c1=O)[C@@]13CCCC(C)(C)[C@@H]1[C@@H](O)[C@H]2O[C@@H]3O 2356452203 JBKKPDPDDVIENY-JSSYZSAGSA-N 402.487 2.907 0 1 HFAF CCOC(=O)C1CCN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@H]23)CC1 6463404 KSIRVVXOFQLAKI-CZTHJYQGSA-N 405.535 2.547 0 1 HFAF CC(C)(C)NC(=O)CCNS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 20510419 LNFMHIMWKAGOQX-UHFFFAOYSA-N 400.504 2.813 0 1 HFAF COc1cc2nc(NCCOc3c(OC)cccc3OC)nc(N)c2cc1OC 28765630 LEALCNRXKFPHTE-UHFFFAOYSA-N 400.435 2.737 0 1 HFAF COc1ccc([C@@H](O)[C@@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@@H]2CO)cc1OC 39289636 YHXRGUWLQJECEW-AHWCRGGASA-N 404.459 2.751 0 1 HFAF in-vitro COc1ccc(OC)c(/C=C/C(=O)N2CCN(Cc3nc(C)c(C)nc3C)CC2)c1 40951507 MYZDFMHNMMZKJS-RMKNXTFCSA-N 410.518 2.777 0 1 HFAF N[C@@H](Cc1ccc(OC(=O)c2c[nH]c3cc(Br)c(O)cc23)cc1)C(=O)O 73163555 PKFPVOPFIFUXPW-AWEZNQCLSA-N 419.231 2.810 0 1 HFAF OCc1cc([C@@H](O)CNCCc2ccc(OC[C@H](O)c3ccccc3)cc2)ccc1O 73240125 VBMYBJFEOATURT-DQEYMECFSA-N 423.509 2.863 0 1 HFAF CN(Cc1cn(C[C@H](O)COC(=O)NCc2ccccc2)nn1)CC1CCCCC1 82156390 KQWPTRUVHYRQJI-NRFANRHFSA-N 415.538 2.578 0 1 HFAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@H](C)CN3)c1 82211480 SMVULYRYZACYIO-CQSZACIVSA-N 410.449 2.805 0 1 HFAF CCOC(=O)C1=C(COCCN)NC(C)=C(COCOC)[C@H]1c1ccccc1Cl 95535382 XNRHVPPKROCZAL-LJQANCHMSA-N 424.925 2.714 0 1 HFAF COc1ccc(S(=O)(=O)N2CCOc3ccccc32)cc1NC1CCN(C)CC1 95572113 WTMAVQXSCLQTCR-UHFFFAOYSA-N 417.531 2.789 0 1 HFAF COc1ccc(N2CCc3c(NS(=O)(=O)c4ccc(F)cc4)n[nH]c3C2=O)cc1 96916157 DZNWPHRGHPJXQB-UHFFFAOYSA-N 416.434 2.561 0 1 HFAF CC(=O)N1CCC(c2nnc3cncc(OCCc4ccc(F)c(F)c4)n23)CC1 103302976 QWBQVZOVKHIBBF-UHFFFAOYSA-N 401.417 2.750 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc5c(c4)CCC5)C3)n2)c1 118717485 JYLFZAHCOLIBDT-UHFFFAOYSA-N 416.485 2.731 0 1 HFAF CCNC(=O)c1nc(-c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(OC)cc2)n1 169310558 PMGHNASNVFZIBJ-UHFFFAOYSA-N 412.446 2.718 0 1 HFAF COc1ccc(-c2cc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(=O)O)s2)cc1 299861961 MGGJNGLZBDSWAA-NSHDSACASA-N 422.415 2.561 0 1 HFAF N[C@@H](CC(=O)N1CC[C@@H]2[C@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1ccccc1 299869506 UURYOMLMEKMKOR-BZUAXINKSA-N 407.440 2.593 0 1 HFAF O=C(c1ccc2cc(Oc3cnc(C(F)(F)F)cn3)ccc2n1)N1CCNCC1 584606004 GUXGKEDVVNKUKU-UHFFFAOYSA-N 403.364 2.881 0 1 HFAF CC(C)Oc1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586942252 UQKMXTDVBWIQKJ-UHFFFAOYSA-N 403.460 2.600 0 1 HFAF CCOc1ccc([C@]2(CC(=O)C(=O)OC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587445399 YQWJCDZFQWUTBD-HXOBKFHXSA-N 410.422 2.869 0 1 HFAF CCCc1c(O)ccc2c1O[C@](CN1CCOCC1)(c1c(C)nn(C)c1C)CC2=O 587475054 KRQNVLWYPRMFAY-HSZRJFAPSA-N 413.518 2.888 0 1 HFAF CCOc1ccccc1OCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587781124 PVEFBLTZVGFKOW-UHFFFAOYSA-N 417.487 2.562 0 1 HFAF O=C(O)Cn1cccc1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179385 KLKBNERCYMRCKQ-DOMZBBRYSA-N 402.756 2.933 0 1 HFAF COCC(C)(C)OC(=O)N1CCC2(CC1)C[C@H]2CNC(=O)N1Cc2ccncc2C1 1772603203 HBGLDDVTSQIHSE-SFHVURJKSA-N 416.522 2.771 0 1 HFAF CC(=O)NC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 1857653970 RGFRASWQTCCRFG-WKILWMFISA-N 409.490 2.508 0 1 HFAF C[C@@H]1CC[C@H](O)C=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@H](O)CC=CC=CC(=O)O1 2356716129 CVFXTHLJDCCOQN-LILXYRQWSA-N 418.530 2.663 0 1 HFAF Cn1c(=O)cc(OCC(=O)N2CCCN(Cc3ccccc3)CC2)c2ccccc21 206492699 XMWYZXPZHQHEJL-UHFFFAOYSA-N 405.498 2.652 0 3 HFAF O=C(CCNS(=O)(=O)c1ccc(Br)s1)Nc1ccc(F)cc1 2465377 YOUYFCQBLFSWHV-UHFFFAOYSA-N 407.286 2.957 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H]([C@@H](C)CO)O4 13358326 UXVPFQNHKHDTRK-AUZLERBJSA-N 412.438 2.756 0 1 HFAF biogenic N=C(c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)O)CO3)cc1)N1CCOCC1 13781420 LOLMVTRGQZKBHS-OAHLLOKOSA-N 423.469 2.622 0 1 HFAF COc1ccc(C(=O)N2CCC[C@@H]2C(=O)N[C@H](CSCC(=O)O)CC(C)C)cc1 28115266 BGUXUXBXEYIEGA-FUHWJXTLSA-N 422.547 2.649 0 1 HFAF CC(C)(C)OC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29466862 WKECPSRGNQUMOJ-SFHVURJKSA-N 417.502 2.815 0 1 HFAF O=C1c2cc3c(cc2OCN1CCc1cc(F)cc(F)c1)C(=O)N1CCC[C@@H]1O3 72173513 STEVNVSETCAAEC-IBGZPJMESA-N 400.381 2.954 0 1 HFAF COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N(C)C(C)C)n2)cc1 82067239 KNNRDVGXDBMCBA-UHFFFAOYSA-N 414.510 2.942 0 1 HFAF COc1cccc(CN2CC3(CN(C)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)c1 95867590 FSNYHUWNWFSPCW-QFIPXVFZSA-N 421.541 2.928 0 1 HFAF Cc1ccccc1-c1ccc([C@@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2cn(C)cn2)cc1 100106227 JQBIUXNGZXFHJS-VTYHHJSWSA-N 408.527 2.524 0 1 HFAF Nc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC1CC1 101036715 BVSNSEBXFBXOBP-UHFFFAOYSA-N 424.482 2.650 0 1 HFAF CC1=Nc2c(c(=O)n(C)c(=O)n2C)[C@@H](c2ccccn2)/C1=C(\O)OCc1ccccc1 101662123 UCWYDGHXMCRCRW-VJWQYWRGSA-N 418.453 2.703 0 1 HFAF COC(=O)[C@H]1CC(c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)=NO1 103202327 YRVMDZFHEDDFFR-OAHLLOKOSA-N 403.341 2.593 0 1 HFAF C[C@H](NC(=O)C1CCC(C/N=c2/c(N3CCCC3)c(O)c2=O)CC1)c1ccccc1 103533637 QUBYVLYMULHSKY-ULZYAERESA-N 409.530 2.813 0 1 HFAF Cn1cc(C(=O)c2cncc(NC(=O)COc3ccc(F)cc3)c2)c2cncnc21 169707880 NLGJXUPVXQDGDH-UHFFFAOYSA-N 405.389 2.751 0 1 HFAF Cc1c(C(=O)N2Cc3nnn(-c4ncc(F)cn4)c3C[C@@H]2C)ccnc1C(F)(F)F 218439482 VYDQRUVOXRXKGT-VIFPVBQESA-N 421.358 2.506 0 1 HFAF NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)c1 586929261 CRWPEUQJIKOXIJ-UHFFFAOYSA-N 409.187 2.987 0 1 HFAF Oc1nc(O)c(I)c(-c2nc3ccc4c(c3[nH]2)CCCC4)n1 587182884 TYOLSNDZSTTWHT-UHFFFAOYSA-N 408.199 2.915 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cc(F)ccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424968 YWKFDKCOIZCVOX-SZNDQCEHSA-N 402.349 2.749 0 1 HFAF CCOC(=O)C(=O)C[C@]1(CC(C)C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 963001704 ZUTCWPNQAFBKLE-YJYMSZOUSA-N 417.836 2.981 0 1 HFAF COc1ccc([C@@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1CS(C)(=O)=O 963026803 KPBDJUTZLGFPQH-JLCFBVMHSA-N 414.527 2.557 0 1 HFAF COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CCN(C(C)=O)C4)c1 1857584320 SMIWFLCSKIEXDF-UHFFFAOYSA-N 413.499 2.623 0 1 HFAF Oc1ncc(F)c(=Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)[nH]1 1857634170 ANTXFXBYGUTUSY-UHFFFAOYSA-N 418.432 2.934 0 1 HFAF Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)CCN(C)C)cc2c1 1857744386 IVSKBLPKDGJOST-REWPJTCUSA-N 404.514 2.940 0 1 HFAF COc1ccc2[nH]c(=NC[C@@H](O)COc3ccc4c(C)cc(=O)oc4c3)sc2c1 1857772363 LYBOHOWDKYJPKT-CYBMUJFWSA-N 412.467 2.993 0 1 HFAF COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2cccnc2)cc1 4901742 ZQJOQHYKXPKRPO-UHFFFAOYSA-N 403.504 2.734 0 3 HFAF Cc1ccc(C(=O)[C@H](C)OC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)cc1 2312873 PHFVBFGLQBLXIV-JDZRGKSGSA-N 407.466 2.553 0 1 HFAF CCOC(=O)N1CCN(C(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)CC1 9407517 BWWSRDVCIWYLFE-UHFFFAOYSA-N 420.512 2.617 0 1 HFAF COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)cn(Cc3ccccc3)c2c1 29061956 PWPJYUQLLVVNAP-SFTDATJTSA-N 403.482 2.730 0 1 HFAF O=C1NCCCN(C(=O)C=Cc2ccccc2)CCCCN[C@@H](c2ccccc2)[C@H]1O 2356689308 FEFXJQOBIJQEHW-BJKOFHAPSA-N 421.541 2.520 0 1 HFAF Cc1nnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(Cl)cn3)nn(C)c2=O)s1 221915095 TVWGKHZPRZSFQV-YPMHNXCESA-N 418.910 2.783 0 1 HFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 84633576 BDTYVRWUCYRNFY-RQXATKFSSA-N 420.914 2.660 0 1 HFAF COc1cc([C@@H]2CC(c3c(C)n(O)c4ccccc4[n+]3=O)=NN2)cc(OC)c1OC 377829926 WEHNOMPUQNMABG-AWEZNQCLSA-N 411.438 2.566 0 1 HFAF CC(=O)Nc1ccc([C@]2(C(O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587743881 QAAVRLFVUDBBQD-DGIBIBHMSA-N 423.282 2.635 0 1 HFAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2c1 586951015 QCQFPKPGVIDUBO-UHFFFAOYSA-N 422.532 2.680 0 1 HFAF COc1cc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2cc1Cl 586955949 WZYAOBIWPXLUEW-UHFFFAOYSA-N 406.895 2.792 0 1 HFAF NC[C@H]1OB(O)c2c(Oc3ccc(Br)cc3)ccc(Br)c21 1772574091 BXJGIGKXDNNHJN-GFCCVEGCSA-N 412.874 2.721 0 1 HFAF CON(C)C(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C 169315840 LRUKRYSFUMBIKG-XUWVNRHRSA-N 414.287 2.877 0 1 HFAF N=c1[nH]c(C(=O)Nc2cc(-c3cnc(CN4CCNCC4)s3)ccc2Cl)co1 1857546922 SEHQVLOJYJIKEL-UHFFFAOYSA-N 418.910 2.522 0 1 HFAF COc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC 1857656865 UCCHUTIXGGVYOM-UHFFFAOYSA-N 412.368 2.602 0 1 HFAF CCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21 1857746313 SIXBBSBNDNEWTQ-QPPBQGQZSA-N 405.590 2.905 0 1 HFAF Oc1nccc(=Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)[nH]1 1857746614 LUDKCPIAEKVUQP-UHFFFAOYSA-N 400.442 2.795 0 1 HFAF COc1cc(=O)n(C)nc1-c1cc(NS(C)(=O)=O)ccc1Oc1ccccc1 207185669 FGHFGGPXZCJQNL-UHFFFAOYSA-N 401.444 2.620 0 1 HFAF COC(=O)/C=C/c1cc(OC)c2c(c1)[C@@H](C(=O)OC)[C@@H](c1ccc(O)c(OC)c1)O2 5837472 TUMXSJCAHHPAFR-QNFQMBCCSA-N 414.410 2.986 0 1 HFAF O=C(O)CN1C[C@@H](c2ccccc2)CC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O 27425239 SRXWWKBGTWHZIG-ACRUOGEOSA-N 424.497 2.521 0 1 HFAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2F)(c2ccccn2)CC1 40874432 UVKITVFXBMNYIK-UHFFFAOYSA-N 419.522 2.724 0 1 HFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3ncn(CC)c3n2)cc1 96283261 RQSSERSPQAOXGS-AWEZNQCLSA-N 409.494 2.880 0 1 HFAF C[C@H]1COc2c(N3CCC(=C(Cl)CN)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 166638542 IZRXJLRILJQNII-JTQLQIEISA-N 421.856 2.844 0 1 HFAF O=C(Cc1ccccc1)[C@@]12C[C@H]3NC[C@H]1[C@H]1CN[C@H]2C[C@]31C(=O)Cc1ccccc1 169318735 LBRYIGVRNKAPPJ-GFRJORTISA-N 400.522 2.566 0 1 HFAF Cc1cnc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)cn1 169707928 LNLXGCZMAFQQPH-UHFFFAOYSA-N 401.430 2.989 0 1 HFAF CCS(=O)(=O)N[C@@H]1CCc2c(-c3cc4c(cc3F)N(C)C(=O)CC4)cncc21 205005683 ZXBMXHVGJUPJTE-GOSISDBHSA-N 403.479 2.723 0 1 HFAF COc1ccc(N2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)cc1 205738109 VEZJEWXCMWVSCZ-UHFFFAOYSA-N 404.473 2.878 0 1 HFAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2 209703170 ZTIKVDINYSHSCA-LJQANCHMSA-N 405.454 2.998 0 1 HFAF COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C 299839233 QXMHYDRJALDQHP-UHFFFAOYSA-N 402.259 2.983 0 1 HFAF O=S(=O)(NCCc1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc(Cl)nc1 586942125 HCJQBKQDMSJJAG-UHFFFAOYSA-N 406.682 2.834 0 1 HFAF CCOc1cc2oc(=O)c(-c3nc4c(O)nncc4[nH]3)cc2cc1Br 587000141 MSSRCMGPVLSASY-UHFFFAOYSA-N 403.192 2.993 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(c1nn(C)cc1I)[C@@H](C2)C3=O 587427435 IHLYBSWCOQHAFZ-QFYYESIMSA-N 410.211 2.696 0 1 HFAF COc1ccc2ncnc(NC3CC4(C3)CC(Oc3ncccc3C(N)=O)C4)c2c1 1857614245 LLSDGJSAKKPDFZ-UHFFFAOYSA-N 405.458 2.934 0 1 HFAF CCN(CC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1 1911585060 GICLORHBFNVJKE-UHFFFAOYSA-N 417.575 2.637 0 1 HFAF Cn1cc(C(=O)N2CCN(c3ccccc3)CC2)c2c3ccccc3n(C)c2c1=O 2465427 CTRGEAYZLBTFRQ-UHFFFAOYSA-N 400.482 2.993 0 1 HFAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4049459 UJHVQBLKKXCVHO-IEBWSBKVSA-N 406.841 2.696 0 1 HFAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)[C@@H]1c1cn(C)c2ccccc12 4793151 ALEGFYGIVIGZTN-YADHBBJMSA-N 403.482 2.948 0 1 HFAF CC(C)CC(=O)[C@H]1CCCN(C(=O)[C@@H]2CC(Cc3ccc4c(c3)OCO4)=NO2)C1 11840669 PLOIDCYSIKCPMZ-KKSFZXQISA-N 400.475 2.957 0 1 HFAF CCCc1cc(O)cc(O)c1C(=O)c1c(O)cc(O)cc1Cc1cc(O)cc(=O)o1 15115383 RKZGEIKPDGBNOY-UHFFFAOYSA-N 412.394 2.942 0 1 HFAF biogenic CCCCOC(=O)NCC(=O)NC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26506778 AUGWEKNRGQNGAB-XWKYNPEQSA-N 410.511 2.624 0 1 HFAF Cc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCC(O)CC1 29038105 OEGCGEQYCKTJHY-MJGOQNOKSA-N 420.575 2.793 0 1 HFAF CCOc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 35951137 JALKRHQYYXOVJR-IBGZPJMESA-N 400.475 2.766 0 1 HFAF COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(Cl)cc2)cc1 45317948 GENWAOXOZDZWRT-GOSISDBHSA-N 423.922 2.834 0 1 HFAF Cc1nn2c(=O)cc(N3CCO[C@H](C)C3)nc2n1Cc1cccc(Cl)c1Cl 84596883 XAWLMFFLUSASPB-LLVKDONJSA-N 408.289 2.780 0 1 HFAF NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(Br)c1 96928841 GJRBIABNOIMWTI-UHFFFAOYSA-N 403.685 2.931 0 1 HFAF CN1CCC[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)C1 96931979 KCBDGLHXVPEXLY-KKSFZXQISA-N 405.502 2.571 0 1 HFAF O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)Nn1c(S)nc2ccccc2c1=O 102937056 RQGKHTOCPXJEEE-UHFFFAOYSA-N 409.254 2.701 0 1 HFAF CN(C)CCN(CCN(C)C)c1ccc(C(=O)N2CCc3ccc(O)cc3C2)cc1 103301007 JYVMLPBFYKRYBT-UHFFFAOYSA-N 410.562 2.520 0 1 HFAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1OC1CCNCC1 144083485 MVCMGBIAYBTDLE-UHFFFAOYSA-N 410.453 2.587 0 1 HFAF CO[C@@H]1C[C@H]2C(C)(C)CC[C@H](OC(=O)[C@@H](NC(C)=O)C(C)C)[C@]2(C)C2=C1C(=O)OC2 169638572 LXAPSVSKXGPKKY-UTJZJXFBSA-N 421.534 2.774 0 1 HFAF COc1ccc(CNc2ncnc3c2ncn3S(=O)(=O)c2ccc(C)cc2)cc1 299819780 DHRKPYFEZWNCJH-UHFFFAOYSA-N 409.471 2.992 0 1 HFAF COc1cc(N)c(I)cc1-c1nc2nc(Cl)c[nH]c-2n1 587180326 NAQDKANGODPBPQ-UHFFFAOYSA-N 401.595 2.820 0 1 HFAF CCN1CCOc2ccccc2CCCC[C@]2(CN(Cc3cc[nH]n3)CCO2)C1=O 618017233 HXDIXLUKKBVMFF-QHCPKHFHSA-N 412.534 2.635 0 1 HFAF CCOc1ccc(C(=O)C[C@]2(C(=O)OC)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962934198 VUXRNSQJPOSAMB-DEOSSOPVSA-N 424.497 2.574 0 1 HFAF Cc1ccc(-c2cc(S(=O)(=O)c3cnc(CN)s3)ccc2S(C)(=O)=O)cc1 1857557616 IYRKKXSVEHZILX-UHFFFAOYSA-N 422.553 2.814 0 1 HFAF Cc1c(C(=O)N2CC[C@@H](C(F)(F)F)C[C@@H]2C)cnn1-c1nc(O)c2c(n1)CCC2 1857585249 DWMVSSFXSVJUOK-CMPLNLGQSA-N 409.412 2.968 0 1 HFAF COc1c(/C=C/C(=O)NC2CC2)c(NS(=O)(=O)c2cccs2)cc2c1OCO2 1857649874 XYWWXFDZBMSDJJ-VOTSOKGWSA-N 422.484 2.578 0 1 HFAF O=C(O)CCC(=O)OCCOc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O 1857651895 SSVJXUOALWSGSD-UHFFFAOYSA-N 414.366 2.658 0 1 HFAF COc1ccccc1CCC(C)(C)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2 1911576068 HZQNZNQQSVDUMC-SFHVURJKSA-N 400.475 2.766 0 1 HFAF C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1ccccc1F 95600779 KTFGNOQKGMSSLV-JOCHJYFZSA-N 423.448 2.653 0 3 HFAF COc1cc2c(c(O)c1OC)N(C(C)=O)[C@H]1CC[C@]34CCCN5CC[C@@]21[C@@]53OCC4 13373718 RRBZDBHWSABCEC-AIZKBTNYSA-N 414.502 2.779 0 1 HFAF biogenic,in-vitro CCNC[C@@H]1CCN(c2c(F)c(NC)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27524809 IWVJNYOIZBVCKG-NSHDSACASA-N 420.460 2.790 0 1 HFAF O=P(O)(O)c1ccc(-c2nc3c(Cl)ncnc3n2CCc2ccccc2)o1 40899712 PYTOTQSSORGYBM-UHFFFAOYSA-N 404.750 2.785 0 1 HFAF COc1cc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c(OC)c2c1OCO2 73156681 XQMLDNKRHRAYIH-MRXNPFEDSA-N 411.366 2.530 0 1 HFAF CC(C)N1CCN[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 84728617 JLIQXCXVUXMOQX-INIZCTEOSA-N 414.381 2.825 0 1 HFAF C/C=C/c1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)Nc4cccc(OC)c4)C[C@@H]23)cc1 95795246 KDXZQGZMMYXGOI-OEYULHHRSA-N 421.497 2.931 0 1 HFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95903992 WRAKJSABWJIGSR-KZNAEPCWSA-N 409.914 2.676 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@@H](C)O)c3F)C2)cc1 169709853 KVFZBDCJGFCNCY-ZRGWGRIASA-N 417.481 2.835 0 1 HFAF C[C@@H]1[C@@H](NC(=O)c2ccc(C/N=c3\c(N4CCCC4)c(O)c3=O)cc2)CCC[C@H]1C 299814715 STWMCHDWLKCUEX-QBPCAVHNSA-N 409.530 2.884 0 1 HFAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2cnc3cc(Br)ccc3c2)c1O 587941015 QQRPQEBTAGZLCK-LBPRGKRZSA-N 421.203 2.842 0 1 HFAF Cc1c(F)ccc2c1[C@@](C)(Cn1cnc3c(nnn3Cc3ccccc3)c1=O)NCC2 962094486 SWDYYHUUBMJVFZ-HSZRJFAPSA-N 418.476 2.545 0 1 HFAF CCOc1ccc(C(=O)C[C@@]2(C(=O)OC)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962934199 VUXRNSQJPOSAMB-XMMPIXPASA-N 424.497 2.574 0 1 HFAF O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)N(Cc3cccnc3)C[C@@H]2C1 2356302337 RYNQENHQLUYOKQ-KRWDZBQOSA-N 404.392 2.863 0 1 HFAF Cn1cccc1C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]12 3839530 MWPRXZHVSNQKCT-HKUYNNGSSA-N 420.494 2.719 0 1 HFAF biogenic Cc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)N(C)C)cc1 8604286 UCHRXAZEMSVXFK-UHFFFAOYSA-N 409.939 2.620 0 1 HFAF C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1 28012569 FOGXNRQBQROVML-ULQDDVLXSA-N 420.513 2.538 0 1 HFAF CCOC(=O)NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1 40568073 SOYZYGIUZGIPKP-HNNXBMFYSA-N 400.410 2.812 0 1 HFAF COc1c(O)cc([C@]2(O)COc3cc(O)cc(O)c3C2=O)c(OC)c1CC=C(C)C 43009750 ZXYPRXHIKNCGTA-JOCHJYFZSA-N 416.426 2.792 0 1 HFAF biogenic COc1ccc(C2=NO[C@@H](c3ccc(C)cc3)[C@H]2S(=O)(=O)CC2=NCCO2)cc1 72116565 SELUZNWKCQOHIK-SFTDATJTSA-N 414.483 2.691 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)OC[C@H]2CCCN2C)cs1 82074120 IUTNGBDCTWJHML-OAHLLOKOSA-N 417.531 2.918 0 1 HFAF CC(C)CCN1C(=O)[C@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1C(C)(C)C 137869848 RJSKUXAPHAJBFU-DOTOQJQBSA-N 405.520 2.688 0 1 HFAF Cc1ccc(-n2nc(C3CCN(C)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 203729797 UFBTUCDTEKPVOS-UHFFFAOYSA-N 416.489 2.680 0 1 HFAF c1cc(-c2n[nH]c3cnc(-c4cnn(CC5CC5)c4)cc23)nc(N2CCNCC2)c1 205243912 REZOXLPEJRXIEV-UHFFFAOYSA-N 400.490 2.703 0 1 HFAF CCn1cc(-c2cc3c(-c4cccc(N5CCNCC(F)(F)C5)n4)n[nH]c3cn2)cn1 205253396 UNMSQVAIBXEGPW-UHFFFAOYSA-N 424.459 2.948 0 1 HFAF C/C=C1/CN2CO[C@]3(c4ccnc5cc(OC)c(OC)cc45)[C@@H](C(=O)OC)[C@H]1C[C@H]23 238746440 TUICENXFLOTBCM-FMWCBSDMSA-N 410.470 2.875 0 1 HFAF COc1ccc2c(c1)C=C([N+](=O)[O-])[C@H]([C@@H]1OC(C)(C)O[C@H]1[C@H]1COC(C)(C)O1)O2 263611433 XCSPWLQVNNIZQE-BDXSIMOUSA-N 407.419 2.745 0 1 HFAF C[C@H](O)C[C@@H]1C[C@H](O)C=CC=CC=CC[C@@H](O)C[C@@H](O)CC=CC=CC=CC(=O)O1 299807727 SEDBAVXIUFCBOQ-JFDBCFPISA-N 418.530 2.663 0 1 HFAF NC(=O)c1cccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c12 586946099 NTEPAOFGTDDXKS-UHFFFAOYSA-N 418.525 2.930 0 1 HFAF CNS(=O)(=O)N1CCC(c2nc3cccc(OCc4ccccc4)c3[nH]2)CC1 586955821 NKVHBCRTFNCRTN-UHFFFAOYSA-N 400.504 2.786 0 1 HFAF COC(=O)c1ccc2c(c1)NC(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591293 CCNWLLQNZSWPTF-JPYJTQIMSA-N 417.373 2.988 0 1 HFAF COC(=O)CC[C@H](C(=O)OC)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594225 NIRXVRBQJDJEEP-GHNFSYLKSA-N 414.410 2.855 0 1 HFAF Cc1ccc([C@@]2(C3CCC3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(C)c1 963221433 XTSOYZIPOQJMEK-SKPFHBQLSA-N 404.514 2.828 0 1 HFAF COc1c(O)cc2c(c1OC)-c1c(cc3c(c1OC)OCO3)C(=O)[C@@](C)(O)[C@H](C)C2 2356639244 IXNUVJXELYIQPE-STFLBKPXSA-N 416.426 2.940 0 1 HFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3nc(C)cs3)cc2C[C@@H]1C 4971578 QQPMCDSAXBMFHT-ZDUSSCGKSA-N 421.544 2.942 0 1 HFAF COc1cc(C2=NN(C(N)=S)[C@@H](c3ccc(F)cc3)C2)ccc1OCC(=O)O 28713515 GMKVEKDTUURDPL-OAHLLOKOSA-N 403.435 2.692 0 1 HFAF COC(=O)Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(C1CCCCC1)C2=O 29414758 RIEUIXNKYPZSIF-UHFFFAOYSA-N 420.469 2.625 0 1 HFAF CCCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC 95879944 XUVFNVJTEORSCG-HOACDTSZSA-N 421.541 2.528 0 1 HFAF COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 95901943 BVQWYDMOVFWUGX-ICSUOEFDSA-N 412.442 2.888 0 1 HFAF CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 100126595 XOEXXRKEOJLPAM-JBRSBNLGSA-N 407.558 2.666 0 1 HFAF COCCOc1nc([C@H]2CCCO2)c(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)s1 103246818 PHJJRKCFEZRGAM-QTNOPWMDSA-N 422.547 2.689 0 1 HFAF O=C(Nc1ccc(O[C@H]2CCN(C(=O)[C@@H]3CCCO3)C2)cc1)N1Cc2ccncc2C1 166352840 VEASUYIINLQDCM-SFTDATJTSA-N 422.485 2.788 0 1 HFAF O=C1NN=C(c2ccc3nc(-c4ccc(CN5CCOCC5)cc4)oc3c2)[C@H]2C[C@@H]12 168968175 FROSMLBIOBZTDT-ZWKOTPCHSA-N 402.454 2.797 0 1 HFAF NS(=O)(=O)c1c[nH]c(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)c1 586930760 XPBSDNKPPFBCLV-UHFFFAOYSA-N 409.187 2.987 0 1 HFAF COC(=O)c1cc2nc(-c3ccc4ncc(I)n4c3)[nH]c2cn1 587187534 IINKMFVITVRCKO-UHFFFAOYSA-N 419.182 2.664 0 1 HFAF NC(=O)c1cccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587188474 UANOISUOUSVOCO-UHFFFAOYSA-N 403.183 2.581 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1cc(I)cnc1N)[C@@H](C2)C3=O 587426982 FVNSDKRYPAMQAC-BONVTDFDSA-N 408.195 2.766 0 1 HFAF CCOC(=O)[C@H](F)[C@]1(C(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723213 VQSQYQCFPKNTKD-QPWKKTDDSA-N 420.250 2.782 0 1 HFAF CC[C@]1(C)CC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 653730426 CCJPFEYZHFHOOS-LJQANCHMSA-N 411.424 2.529 0 1 HFAF O=C(OCCCc1cccnc1)[C@H]1CCCCN1S(=O)(=O)Cc1ccccc1 1772571116 AZJOXTPQQSSFBP-HXUWFJFHSA-N 402.516 2.942 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3C[C@@H](N)CC[C@H]3C)n2)n1 1772586548 YBENUWLHUXAJFZ-WBVHZDCISA-N 400.490 2.897 0 1 HFAF CCc1ccc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)cc1 1772598980 WWQSBBFDNJQGEO-IOASZLSFSA-N 424.461 2.968 0 1 HFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)O 2356820162 FIUBOQIGOFBUDN-BAFPWIHUSA-N 422.547 2.772 0 1 HFAF CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C=CN=C3C2)c1 2356823140 GJHDTWXEQZECTL-ICSRJNTNSA-N 414.502 2.700 0 1 HFAF Nc1cccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@H]4C(=O)Nc3cccc(O)c3)nn2)c1 2356862263 UYJSOPVUBJCYIH-QFIXIFRTSA-N 418.501 2.582 0 1 HFAF CCNc1cc2ncnc(N3CCN(C(=S)NCc4ccccc4)CC3)c2cc1N 13528670 GPAFALHWHLKNJH-UHFFFAOYSA-N 421.574 2.841 0 1 HFAF CCOP(=O)(OCC)[C@H](c1cc(OC)c(O)c(OC)c1)N1CCN(C)CC1 26829290 FYXIRPAHYNBVDR-GOSISDBHSA-N 402.428 2.922 0 1 HFAF COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3N(S(C)(=O)=O)CC2)OCO4 64447663 QNHBDNRZLCNOBA-CQSZACIVSA-N 403.456 2.514 0 1 HFAF COCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1 82141449 DBZAKLKCWIOUSG-UHFFFAOYSA-N 424.432 3.000 0 1 HFAF CCC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95703263 DIIVGMLIUBILTK-JXXFODFXSA-N 415.534 2.737 0 1 HFAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCn2ccnc2)c1 103271364 YULRHTXKTTVFGH-UHFFFAOYSA-N 413.437 2.923 0 1 HFAF CCNC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2sc(C(N)=O)c(C)c12 118821331 QHEZFGRFZYHYFG-SNVBAGLBSA-N 417.466 2.885 0 1 HFAF COC(=O)CCCC(=O)O[C@@H]1/C=C\C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]21 169354627 SGLITNALIKSZOM-PMWHCOOVSA-N 408.491 2.857 0 1 HFAF O=S1(=O)C2=CC=CC3=CC=C[C@H]([C@@H]32)N1CCCN1CCN(c2ccccc2)CC1 169358038 NHOWEPINPMVVLS-FYYLOGMGSA-N 409.555 2.779 0 1 HFAF COc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226089526 FLSNQYVIXBZONP-CRPGXEFLSA-N 423.807 2.585 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2c(F)cccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587425000 ZVTKKEXQMVAVES-XUSGNXJCSA-N 402.349 2.749 0 1 HFAF c1ccc(COCc2nnc(SCCN3CCOCC3)n2-c2cccnc2)cc1 618017723 WKTPROKMFOZLSS-UHFFFAOYSA-N 411.531 2.803 0 1 HFAF COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC(=O)c1ccc(C)cc1 1772654722 LHYWJTRQDLIBFT-UHFFFAOYSA-N 408.458 2.819 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 6229716 AMTKNUDRCUERFP-DXRQPORESA-N 414.410 2.760 0 3 HFAF COC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3ccc(OC)cc3)[C@@H]2C1 15924819 BREUVXLBFOOIOW-LVCYWYKZSA-N 415.467 2.594 0 3 HFAF COc1ccc(CNC(=O)C[C@@H](C)CC2=NS(=O)(=O)c3ccccc3N2)cc1 15962595 RSRWYKJMFNMFOD-AWEZNQCLSA-N 401.488 2.941 0 3 HFAF COc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)C[S@@](=O)C3)cc1 2456767 YHACBJJPWMIAKR-LJAQVGFWSA-N 411.439 2.624 0 1 HFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1 4049093 WUBPSEMCKHGRQZ-GMAHTHKFSA-N 423.513 2.626 0 1 HFAF CN(C(=O)Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)C1CCCCC1 6739158 WKKLYWWRMMRJHY-ZWKOTPCHSA-N 421.588 2.701 0 1 HFAF CCN1C(C)=C(C(=O)NC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C1C(=O)O 13553487 OAVAPCQUXMEVTP-OAHLLOKOSA-N 406.866 2.981 0 1 HFAF C[C@H](O[C@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755982 LQWNYMDUNAIMSA-CWFSZBLJSA-N 411.454 2.516 0 1 HFAF CC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64559369 QTMFRCRPLSELGE-UHFFFAOYSA-N 403.479 2.944 0 1 HFAF N[C@@H](CC(=O)N1CCn2nnc(-c3cccs3)c2C1)Cc1cc(F)c(F)cc1F 66079172 SPKZHMLBZIPEEM-GFCCVEGCSA-N 421.448 2.726 0 1 HFAF CN1C(=O)N(c2cncnc2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565210 BXVHTTDJUMKCIA-ZDUSSCGKSA-N 413.787 2.706 0 1 HFAF Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(CCF)c5)n4)CCC3)cn2)cn1 96175472 JLCDEBRQFXZUKI-UHFFFAOYSA-N 406.425 2.807 0 1 HFAF Cc1sc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)cnn1C 144099269 SCNIATZKXUDFPJ-UHFFFAOYSA-N 409.515 2.670 0 1 HFAF CC(C)c1cnn2c(NCc3cccc4[nH]ncc34)nc(O[C@@H]3CCCNC3)nc12 206108538 YUPKNRGPZOEEQC-OAHLLOKOSA-N 406.494 2.867 0 1 HFAF COC(=O)c1ccc2nc(C[C@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2n1 586983939 AZFBMPDZERAKBS-HNNXBMFYSA-N 417.263 2.927 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2c1 586995996 QABWYGRYZODCLW-OAHLLOKOSA-N 410.293 2.657 0 1 HFAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)CC(=O)c2cc(C)cc(N)c2O1 587384862 JXLJWOCAXUOULH-NRFANRHFSA-N 401.390 2.718 0 1 HFAF CCOC(=O)C(=O)C[C@]1(C(C)C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962641758 OTSKBENBSRDFPH-GOTSBHOMSA-N 412.486 2.707 0 1 HFAF CCCc1noc(C2=C(C)CS[C@@H]3[C@H](NC(=O)Cc4ccc(C)cc4)C(=O)N23)n1 1857612348 SEYJXEYOCOKRDP-DYESRHJHSA-N 412.515 2.704 0 1 HFAF CCCO[C@H]1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1 12199527 PGNKVQFOSYMCEA-SFHVURJKSA-N 411.462 2.866 0 3 HFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1 772864 HPAKZGSCXYSNJQ-CTNGQTDRSA-N 412.486 2.930 0 1 HFAF CNS(=O)(=O)Cc1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1 13470497 FUZBMVCWAVMNGW-JYRVWZFOSA-N 400.485 2.751 0 1 HFAF COc1cc2c(c(CCC(C)(C)O)c1OC)O[C@@H]1c3ccc(O)cc3OC[C@@]21O 14713080 WBVOLBHXLNDIRL-IFMALSPDSA-N 402.443 2.827 0 1 HFAF biogenic CC1=C(C(=O)OC[C@@H](C)O[N+](=O)[O-])[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26579881 OPHVIZFVHIQOSH-ABAIWWIYSA-N 418.362 2.717 0 1 HFAF CC1(C)C[C@]2(C(=O)NC(=O)N=C2O)N(c2ccc(Oc3ccc(F)cc3)nc2)C1=O 28960260 HQIWKIYXGMOLSK-UHFFFAOYSA-N 412.377 2.721 0 1 HFAF COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCCO)c1 73195941 HKDHMLZFVTUIRI-UHFFFAOYSA-N 405.458 2.747 0 1 HFAF Cc1ncsc1CCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@@H](C)CN2 82211653 LSMWVKCUOOEHQF-ZDUSSCGKSA-N 403.552 2.996 0 1 HFAF C[C@]1(CCc2ccccc2)OC(=O)c2c1ccn(-c1ccc(S(N)(=O)=O)cc1)c2=O 96909494 UDWVTRAORBTBCO-JOCHJYFZSA-N 424.478 2.503 0 1 HFAF COCCN1CCN(C(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 167619730 FSPPWZFYSHBMCN-UHFFFAOYSA-N 408.502 2.639 0 1 HFAF CCCCCC(=O)OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn32)[C@@H]1OC(=O)CCCCC 169327377 YCUYJDXVAIFDSW-PPRPKMEESA-N 421.494 2.637 0 1 HFAF Cc1cc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)ccc1Br 195393822 KEKSOTQQNGCXMR-UDVXPWBQSA-N 403.276 2.893 0 1 HFAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 587040848 CNOBBMFFPSRBTG-NSHDSACASA-N 404.883 2.657 0 1 HFAF COc1cc(Nc2ncc3c(n2)CCN(C(=O)c2ccccn2)C3)cc(OC)c1OC 1772638923 JKNKZHDOUZIAIU-UHFFFAOYSA-N 421.457 2.840 0 1 HFAF CN1CC[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1 1857748381 IGEOIWIIRKAHCI-RRPUWOKSSA-N 416.525 2.642 0 1 HFAF CC[C@]1(O)CCc2c(cc3cc4c(c(O)c3c2O)C(=O)CC[C@@H]4O)[C@H]1C(=O)OC 2356393334 HGFBNXFMFYYSTI-SDYXESRWSA-N 400.427 2.605 0 1 HFAF O=C(O)CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1 2117565 GFSIKXLZAJJWEF-WJDWOHSUSA-N 417.259 2.811 0 1 HFAF COCCCNC(=O)CCCN1C(=O)CCn2nc(-c3cn(C)c4ccccc34)cc21 8609320 OQIJREIHHGKAAF-UHFFFAOYSA-N 423.517 2.711 0 1 HFAF O=C(NC1CCCC1)c1cn([C@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)nn1 11968992 JSOGTVDLIBKRBJ-SFHVURJKSA-N 411.506 2.559 0 1 HFAF Cn1nc(C(F)(F)F)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2 14948975 YRORWTLDPCLKPS-GFCCVEGCSA-N 402.367 2.562 0 1 HFAF CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](COC(=O)C[C@@H](O)CC(=O)O)[C@H]21 29548633 IBEBWEGAFOWZMK-LVLNSQHKSA-N 408.491 2.872 0 1 HFAF COc1ccc([C@@H](C(=O)NC2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1 34860283 RWOXGVYYKAKXNP-NRFANRHFSA-N 411.502 2.846 0 1 HFAF COc1ccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1 35271120 RWQHNEZMEIPWJF-SFHVURJKSA-N 406.490 2.736 0 1 HFAF CCS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)C(C)C)C3)c1 35933594 HEBVYFHUZGQKNN-FQEVSTJZSA-N 422.572 2.910 0 1 HFAF O=C(c1ccccc1)c1cc(Br)ccc1OCCn1ccc(=O)[nH]c1=O 72127505 SSAZPOLQQXTLRQ-UHFFFAOYSA-N 415.243 2.609 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO 95903847 WDUVHVIOJYCESZ-KSZLIROESA-N 409.914 2.676 0 1 HFAF CCCCN1C(=O)CS(=O)(=O)[C@@H]1c1ccc(OCCN(C)c2ccccn2)cc1 96906733 NUXHMQHAMMVQKG-OAQYLSRUSA-N 417.531 2.653 0 1 HFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCC[C@H]5O)c4)cnn3c2)cn1 145580555 POKCBXROVPEFOC-IAGOWNOFSA-N 408.487 2.502 0 1 HFAF O=C(NCCCN1CCCCC1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167320395 QCDFTHMBQWLYRM-UHFFFAOYSA-N 408.546 2.845 0 1 HFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](O)C[C@]12O 253632859 IBXGFVOYNLQTCB-ACDKKAJLSA-N 418.530 2.756 0 1 HFAF O=S(=O)(NCc1nc2c(Cl)ccnc2[nH]1)c1ccc(Br)s1 586942551 MTTWIPDGHCHLDA-UHFFFAOYSA-N 407.702 2.914 0 1 HFAF COc1ccccc1CN1C[C@H](C(=O)N(C)C[C@@H]2CCCN3CCCC[C@@H]23)CC1=O 2356762014 ROLNIKUSFKSQFW-TYPHKJRUSA-N 413.562 2.767 0 1 HFAF Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](C)c3nc4ccccc4[nH]3)CCOCC2)o1 2356770564 BNYCARSDKYOBDC-CQSZACIVSA-N 411.458 2.846 0 1 HFAF O=C(NC1CCCC1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 2356850658 PSDQEXGABUAJHT-UCNVEGJOSA-N 409.534 2.626 0 1 HFAF CCOc1ccc(N(CC(=O)N2CCCC2)S(=O)(=O)c2c(C)noc2C)cc1 5026298 VMZCGPCRJKIXPX-UHFFFAOYSA-N 407.492 2.508 0 3 HFAF aggregator O=C1c2c(Br)sc(Br)c2[C@H](NC(=O)C(F)(F)F)[C@H]1O 1638264 NTDRHDWPJJMJNF-WVZVXSGGSA-N 423.004 2.550 0 1 HFAF Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)[C@H]1CCCO1)C2 12024039 NXBDFYGJHWYLTR-ROUKRRSUSA-N 411.527 2.845 0 1 HFAF Cc1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1 27208714 KBQDKMLIIJGYBN-SFHVURJKSA-N 401.507 2.646 0 1 HFAF O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)Nc1c2c(nc3ccccc13)CCCC2 40952769 FLHWTQLNLCKRSJ-QFIPXVFZSA-N 414.509 2.883 0 1 HFAF Cc1cc(C)c(C2=NO[C@@H](Cn3cnc4c(N5CCOCC5)ncnc43)C2)c(C)c1 49016962 WGVBOYZCHSPNRA-QGZVFWFLSA-N 406.490 2.781 0 1 HFAF COc1ccccc1-n1[nH]c2cc(=O)n3c(c2c1=O)CN(Cc1ccccc1)CCC3 73276545 GDWVEYKRLIYGKX-UHFFFAOYSA-N 416.481 2.895 0 1 HFAF CCCCNc1nc(NCCCN2CCN(C)CC2)nc2cc(OC)c(OC)cc12 82137389 UQXSLORPSCGDBA-UHFFFAOYSA-N 416.570 2.908 0 1 HFAF CN(C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccco1)C1CCCCC1 82142438 RGBPVJQWVVCAGY-HNNXBMFYSA-N 411.506 2.843 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccc(F)c1)CC31CN(C(C)=O)C1 95868666 VBKZAJVBXOTLEB-OAQYLSRUSA-N 423.488 2.965 0 1 HFAF O=C(O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1 95900886 BVUMLAQBIXIYMI-PFSLXQJOSA-N 404.463 2.610 0 1 HFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](F)C2)CC1 261175789 UUNBLVUQUVVZKE-JYJNAYRXSA-N 409.531 2.717 0 1 HFAF NC(=O)c1cnc(-c2ccc(Oc3cc(F)cc(Cl)c3)cc2)nc1[C@@H](O)CO 299835754 LLJSUBVPVGCZIM-INIZCTEOSA-N 403.797 2.853 0 1 HFAF CCOC(=O)c1cn(C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nn1 587582417 PLPAZUJENSQPMQ-LAUBAEHRSA-N 409.398 2.581 0 1 HFAF Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N3CCC(CO)CC3)nc21 653801639 SPHNPASRNFUBOV-UHFFFAOYSA-N 402.401 2.608 0 1 HFAF Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@@]1(C)NCCc2c1sc(C)c2C 963025970 PGWYCUXTEPCCLS-JOCHJYFZSA-N 416.591 2.836 0 1 HFAF O=S(=O)(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1 1772648692 KZZVYUYRNIMTBP-UHFFFAOYSA-N 420.498 2.957 0 1 HFAF CCC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C 2356382484 CAFPEYWNLASVHQ-HDGMQZNPSA-N 400.556 2.570 0 1 HFAF CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3C(C)=CC[C@H](O)C(C)(C)C(=O)[C@@H](O)C[C@]31C[C@@]2(C)O 2356412174 JLLRIQKRZIZIFW-RKZMLLDKSA-N 408.535 2.533 0 1 HFAF O=S(=O)(O)[C@H](CC=C[C@H](O)c1ccc(O)cc1)CCc1ccc(OCCO)cc1 2356829284 IWTIUZPWUKCFFV-RTWAWAEBSA-N 422.499 2.632 0 1 HFAF CN1[C@H]2CCN(C3CCCCC3)[C@@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21 2356848343 PDTSCEXZWQQWMW-SFLYRZDNSA-N 424.589 2.562 0 1 HFAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCO)cc1 4081090 OSIYHLVXLKYOBU-PKOBYXMFSA-N 405.857 2.745 0 1 HFAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCO)c(OC)c1 4296590 CXKNPQNOBGCYCA-PKOBYXMFSA-N 404.850 2.558 0 1 HFAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 4547834 KJIOHRGDENCIQW-ZRNYENFQSA-N 418.534 2.879 0 1 HFAF CC(=O)N1CCc2c(sc(NC(=O)[C@H](C)N)c2C(=O)c2ccccc2Cl)C1 13442674 OLUQSRNJDSQETR-JTQLQIEISA-N 405.907 2.823 0 1 HFAF O=C1c2ccc(F)cc2[C@@]2(CC(O)=NC2=O)C(=O)N1Cc1nc2ccccc2s1 13737604 IJVJNSXFQMPOLT-HXUWFJFHSA-N 409.398 2.743 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cc[nH]n2)cc1 43011867 YHCUSMSGRLBFDU-MRXNPFEDSA-N 402.454 2.633 0 1 HFAF CCN(C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1)C(C)C 49069524 KMDUEPREGTXUGV-SFHVURJKSA-N 416.493 2.795 0 1 HFAF CC(C)Oc1ccc([C@H](c2cccnc2)N2CCC(NS(C)(=O)=O)CC2)cc1 72185527 TYXQZIDTPIFHHM-OAQYLSRUSA-N 403.548 2.972 0 1 HFAF CCc1nc(C(=O)N[C@H](C(=O)NCc2cccc(OC)c2OC)C(C)C)cs1 82070022 VNRSOFHUNLAKAX-KRWDZBQOSA-N 405.520 2.794 0 1 HFAF O=C(c1ccccn1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95894248 CZBDICILEXOUQM-WMTXJRDZSA-N 413.477 2.640 0 1 HFAF Cc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cn(C)cn3)cc2)cc1 100114278 HBJHPFPADRWSJA-VTYHHJSWSA-N 408.527 2.524 0 1 HFAF Cc1c2c(nn1CC(=O)Nc1ccccc1F)-c1ccccc1S(=O)(=O)N2C 103196943 CSOZJVAXMHRSMV-UHFFFAOYSA-N 400.435 2.775 0 1 HFAF CCOc1ccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1 110751714 FWHGXQIEIKGPCW-WOJBJXKFSA-N 421.453 2.917 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnc2C)CC1 114463303 UADHNYVTEMZKEG-UHFFFAOYSA-N 419.957 2.968 0 1 HFAF COC(=O)N[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 145262890 JLHIYIAUXZWNPJ-QGZVFWFLSA-N 404.474 2.563 0 1 HFAF CC1=C[C@@H]2/C=C(/C)CC[C@@H](O)[C@H](O)/C=C\C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 238786835 TYOGSRFPSVCJQL-SVOZQZMXSA-N 417.546 2.659 0 1 HFAF O=C(NCc1nc2c(I)cnc(Cl)c2[nH]1)c1cscn1 587028825 ZGLLDTADXVJCPB-UHFFFAOYSA-N 419.635 2.602 0 1 HFAF Nc1ccccc1[C@]1(C[C@@H](N)C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576453 ORZIPOLCHMQMBX-HFXUHXBXSA-N 420.421 2.634 0 1 HFAF O=C(O)[C@H]1[C@@H]2C[C@@H](C[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)[C@H]1C(=O)O 587605593 BKVONNZUGHXBCJ-WHNDDQFQSA-N 410.378 2.534 0 1 HFAF C[C@@H]1CN(c2cccc([C@@]3(C)c4ccsc4CCN3C(N)=O)c2)S(=O)(=O)C1 962695963 DRFBMYRSIMYJLO-YJYMSZOUSA-N 405.545 2.734 0 1 HFAF CN1C(=O)C[C@@H]2CN[C@@H](c3cnc(O)c(I)c3)c3cccc1c32 963033879 VLVROVWETZDTAZ-ABKXIKBNSA-N 421.238 2.535 0 1 HFAF COc1cccc2c1c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(F)cc1 1772621978 HVFSRFMTDXCXID-UHFFFAOYSA-N 417.506 2.773 0 1 HFAF Cc1cccc(C)c1NC[C@H](O)CN1CCN(c2cccc3c2CCC(=O)N3)CC1 1857580699 KOPXNTZLLLJVAM-IBGZPJMESA-N 408.546 2.783 0 1 HFAF CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)cn1 1857613408 DJTNWDPUBNJDLM-ROUUACIJSA-N 410.485 2.540 0 1 HFAF CCCNC(=O)c1cc([C@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)on1 61895776 BGICNZRXVUMZKU-QGZVFWFLSA-N 407.492 2.739 0 3 HFAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3ccc(F)cc3c(=O)n2-c2ncccc21 61921429 OUCSSKIHYSJIEV-SFHVURJKSA-N 402.385 2.653 0 3 HFAF OC[C@@H](O)[C@H](O)c1nn(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3nc12 1622947 JKZVIHCLEIAROD-PBHICJAKSA-N 405.241 2.662 0 1 HFAF C[C@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(C3CCCCC3)c(=O)[nH]c2c1 28642539 CEBGWZOLZYYLRB-INIZCTEOSA-N 412.534 2.799 0 1 HFAF COc1ccc2c(c1)[C@@H](CN1CCC3(CC1)C(=O)NCN3c1ccccc1)CCO2 36248137 BMPFOIOFNWMANH-GOSISDBHSA-N 407.514 2.990 0 1 HFAF COc1ccccc1N1CCN(CCN2C(=O)C[C@H](c3ccccc3C)C2=O)CC1 40949348 RYIXYFJTMSAAED-HXUWFJFHSA-N 407.514 2.668 0 1 HFAF Cn1ncc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c1N 40974948 ATXBTVWSADBMLF-UHFFFAOYSA-N 410.503 2.721 0 1 HFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)s2)cs1 82195831 PUXYEWBZLKDJBQ-MDZLAQPJSA-N 413.952 2.760 0 1 HFAF CC(C)c1ccc(NC(=O)c2ccc[nH]c2=O)c(N2CCN(c3cnccn3)CC2)c1 84632674 VSHCHELQXGYMKG-UHFFFAOYSA-N 418.501 2.867 0 1 HFAF COc1ccc(CNS(=O)(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1 96917412 JWZOXWFAANGWOY-ZHACJKMWSA-N 419.455 2.636 0 1 HFAF C[C@H](O)CNc1ncc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1 101585184 AMSDAXGEMBQOCX-QCBOSIFNSA-N 414.550 2.596 0 1 HFAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@]1(O)C[C@H]3O 118924631 IWNFERZYTMHGEO-FHPLOKLISA-N 424.578 2.564 0 1 HFAF O=C(NCCN1CCCC1=O)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1 167255396 JCBCFLREGQZKIQ-UHFFFAOYSA-N 410.449 2.726 0 1 HFAF COCCNC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@](O)(CO)[C@H]2CCc1ccoc1 473160634 YUXVHUBYZYVTJX-WIEKXJNISA-N 407.551 2.921 0 1 HFAF O=C(O)[C@H]1C[C@]2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587353146 NZKAVFHGGMPLTQ-ATUDVECKSA-N 400.358 2.824 0 1 HFAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426802 PVYSOYCGAMEVRA-IVZQSRNASA-N 414.385 2.618 0 1 HFAF COc1cc2c(cc1Cl)cc(C(=O)N[C@H](CN)c1ccc(C(=O)O)cc1)n2C 1857562351 DHWYTTBKYYASIA-OAHLLOKOSA-N 401.850 2.968 0 1 HFAF CCC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H]1C 2356382482 CAFPEYWNLASVHQ-DOZKFPRXSA-N 400.556 2.570 0 1 HFAF O=C1NC(=O)[C@@H](Cc2ccc(OCCNC(=S)Nc3ccccc3)cc2)S1 1889518 ZGCDQLUFPWFOIW-MRXNPFEDSA-N 401.513 2.946 0 1 HFAF CC1(C)Oc2ccc(OC(F)(F)F)cc2[C@@H](NS(=O)(=O)C(F)(F)F)[C@@H]1O 27851069 WOFSDTPQRQZNGZ-ZJUUUORDSA-N 409.304 2.597 0 1 HFAF COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)C(=O)N1CCCC1)CC2 29124114 VRRYLEHGTYQFIS-NRFANRHFSA-N 412.461 2.939 0 1 HFAF Cc1nn(C)c(NC(=O)CNCCN(C(C)C)C(C)C)c1C(=O)c1ccccc1F 29389045 GBYUYXOBQWLVCX-UHFFFAOYSA-N 417.529 2.746 0 1 HFAF O=C1CSc2nnc(-c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)n2N1 53226445 FMXNSUHDTZVEED-UHFFFAOYSA-N 406.876 2.607 0 1 HFAF O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)o2)nc2ccc(N3CCOCC3)cn12 64528141 IWCWKCQZYGDXFZ-UHFFFAOYSA-N 422.416 2.622 0 1 HFAF C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2[C@H](O)OC(=O)[C@@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12 82123429 SZNYTCZAXYAIIP-ZSBRKXGJSA-N 402.487 2.966 0 1 HFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Cl)cc2)cs1 82194331 NBIFQMLLDFICIO-ZOBUZTSGSA-N 407.923 2.698 0 1 HFAF Nc1ncc(-c2ccc(C3(c4noc(-c5cccnc5)n4)CCOCC3)nc2)cn1 96175542 SNNYIXNJNLGHMD-UHFFFAOYSA-N 401.430 2.662 0 1 HFAF O=C1C2=C(SCCS2)C(=O)N1CCCCN1CCN(Cc2ccccc2)CC1 98082134 QHPSLGJXQFNKRP-UHFFFAOYSA-N 417.600 2.645 0 1 HFAF CCOC(=O)[C@@H]1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 102255681 QKPTUCFQCDCYBQ-CJBNDPTMSA-N 409.895 2.693 0 1 HFAF CN(C)CCCN1C(=O)C(=O)[C@H](C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 110928156 PCDGLMUISJASFP-VQTJNVASSA-N 405.454 2.731 0 1 HFAF CCCCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@H]1c1cc(OC)c(OC)cc1OC 169690543 IMJJUXZVLQAZPY-MSOLQXFVSA-N 402.451 2.959 0 1 HFAF CC(=O)c1ccc(NC(=O)[C@H]2CC[C@H](N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)CC2)cn1 254142641 FRKVFQUGLNMWQS-XVYGOODISA-N 409.486 2.813 0 1 HFAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 299883755 RYBMVIVSXVHFNX-RNQOJCNYSA-N 414.502 2.603 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299887205 YKWCPCFHHDCLNI-OZOXKJRCSA-N 411.458 2.507 0 1 HFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Cl)cc(Br)c2[nH]1 586939710 RRPCETZPTNGQIZ-SSDOTTSWSA-N 418.704 2.752 0 1 HFAF Nc1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cc1N 586951626 RUJPCVMJNPSCRU-UHFFFAOYSA-N 422.308 2.598 0 1 HFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCc2ccc3c(c2)OCO3)nc1 1772633247 MXJZQUZDFRKLQX-UHFFFAOYSA-N 415.475 2.574 0 1 HFAF O=C(O)[C@@H]1[C@@H](N=c2[nH]c(-c3c[nH]c4ncc(F)cc34)ncc2F)[C@H]2CC[C@H]1[C@@H]1C[C@H]21 1857572247 GXRRJJRTIPTRDW-WYJSYVNJSA-N 411.412 2.877 0 1 HFAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ncccc23)CC1 1857759163 OMKWKZPODQHYJO-NRFANRHFSA-N 416.529 2.695 0 1 HFAF COc1ccc(-n2nnnc2SCC(=O)N2CCCc3ccccc32)cc1OC 932359 DUDGEPOTHLFOPP-UHFFFAOYSA-N 411.487 2.751 0 3 HFAF Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)n1 4909482 REQHXJRDYVKHBQ-UHFFFAOYSA-N 410.499 2.978 0 3 HFAF CC(C)[C@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl 95600396 NVSUMWQFZLTACH-OALUTQOASA-N 419.953 2.541 0 3 HFAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)NCc2ccccn2)c1 1224547 OFIVDMDFRYKPSW-IALDWUNLSA-N 407.470 2.792 0 1 HFAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 4055100 CPKJPZNRGYHMFV-IEBWSBKVSA-N 419.934 2.942 0 1 HFAF COCCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)nc2c1ncn2C(C)C 14947363 PNRXIJIGQCTZDJ-UHFFFAOYSA-N 404.496 2.504 0 1 HFAF O=C1c2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c2C(=O)N1CCCO)OCO4 28114801 RSHNBTGUZNEWHO-UHFFFAOYSA-N 419.389 2.943 0 1 HFAF COC(=O)CCCCCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 34801941 AZWSSPCDBGNRKM-UHFFFAOYSA-N 418.494 2.751 0 1 HFAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@@H](C)CN3)cc1 82210784 WTBSVZOVHYWIRS-HNNXBMFYSA-N 419.485 2.615 0 1 HFAF O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCN(c2cccc(Cl)c2Cl)CC1 102896584 WINHSRXXJRLLIK-OKILXGFUSA-N 424.328 2.817 0 1 HFAF CC(C)OCC(=O)N1CCC(CCCCNC(=O)N2Cc3ccncc3C2)CC1 166750325 BQIKSEMIAFDGAD-UHFFFAOYSA-N 402.539 2.941 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@@H](n3cnc4c(N)ncnc43)O1)OC2 169371885 SLENKANPYVXVAP-SHSSRLJWSA-N 415.346 2.904 0 1 HFAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCS(=O)(=O)CC(N)=N1 201827394 GQDPTONZNAFPPI-SFHVURJKSA-N 424.885 2.517 0 1 HFAF CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2 209544306 BPELMNPQKWWCQL-VOTSOKGWSA-N 411.457 2.863 0 1 HFAF O=C1C[C@H](c2ccc(S(=O)(=O)NCCCO)cc2)Oc2c1ccc1c2CCCC1 587534280 YGVCODOEDYPZQI-OAQYLSRUSA-N 415.511 2.933 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2cc(Br)ncc2[nH]1 587566571 UCRHXTGZNBPFBQ-UHFFFAOYSA-N 400.273 2.639 0 1 HFAF CCOC(=O)[C@H]1C(=O)c2cc(Br)cnc2N(Cc2ccccc2)C1=O 957581953 UPXVXPQHPOIHAN-AWEZNQCLSA-N 403.232 2.753 0 1 HFAF CCOC(=O)c1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)[nH]n1 963171727 KCHHRAITCDNNBR-GXTWGEPZSA-N 417.771 2.947 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCC[C@@H](N)[C@H]3C)n2)n1 1772651897 AVOZYOVWQGVLHZ-NVXWUHKLSA-N 400.490 2.897 0 1 HFAF CN=c1cc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(Cl)cc3)o2)nc[nH]1 1857534318 HGQYWYXFWFGYJO-DOTOQJQBSA-N 411.893 2.729 0 1 HFAF O=C(O)[C@@H]1[C@@H](N=c2[nH]c(-c3c[nH]c4ncc(F)cc34)ncc2F)[C@H]2CC[C@H]1[C@@H]1C[C@@H]21 1857572245 GXRRJJRTIPTRDW-CJOWRMKESA-N 411.412 2.877 0 1 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc3ccccc3c2)C1 61907602 QXGJZPVBHKRNMG-OAQYLSRUSA-N 402.516 2.938 0 3 HFAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3cc(F)c(F)cc3c(=O)n2-c2ncccc21 61921424 VJMDNNUPEDQHRL-GOSISDBHSA-N 420.375 2.792 0 3 HFAF COc1ccc(-c2ccc3c(c2)N(CCN2CCOCC2)C(=O)COC3)cc1OC 205210198 ZLFOMDSFDOJODB-UHFFFAOYSA-N 412.486 2.566 0 3 HFAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1 2337209 ZLWUGVSKADTVOZ-PCCBWWKXSA-N 423.465 2.834 0 1 HFAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 4547827 KJIOHRGDENCIQW-WTGUMLROSA-N 418.534 2.879 0 1 HFAF COc1cc(/C=C/COC(=O)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 13406977 ZPJUGZJBVBQASU-ONEGZZNKSA-N 400.383 2.960 0 1 HFAF biogenic,in-vitro CC(=O)O[C@H](C/C=C/[C@@H]1CC=CC(=O)O1)C[C@H](O)C[C@H](O)CCc1ccccc1 59257989 SOKKATKOQDZRTL-PYWSBJRNSA-N 402.487 2.871 0 1 HFAF CCc1nc(C(=O)NCc2ccc(C(=O)NCCCN3CCCC3)cc2)cs1 82069823 SREAGIAYAVYVHS-UHFFFAOYSA-N 400.548 2.851 0 1 HFAF O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H]1CCCC[C@H]1N2)c1ccco1 82206055 UKQZWDGZSKSABI-HZPDHXFCSA-N 424.432 2.952 0 1 HFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCC2)C(=O)CO)c1 117301927 LBSVQPOXQQAHDE-KOUNCHBCSA-N 413.562 2.507 0 1 HFAF CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cncc(C(=O)O)c4)cc23)CC[C@]1(C)N 169710835 FZRCYLHAVMWIIO-VGSWGCGISA-N 422.489 2.511 0 1 HFAF CC/C=c1\[nH]n(CCCC)c(=O)\c1=C/c1ccc(-c2ccccc2-c2nnn[nH]2)cc1 169721469 IWURWDMQEOYTFL-JFLUHYAVSA-N 414.513 2.843 0 1 HFAF CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)c(Br)c2)cc1 299840518 XTBMEQBOUUPJHJ-UHFFFAOYSA-N 402.245 2.852 0 1 HFAF Oc1nc(O)c(I)c(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)n1 587181816 FCTDSUAVNYRMEY-UHFFFAOYSA-N 424.532 2.967 0 1 HFAF Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@]4(CC(=O)c5cc(C)cc(N)c5O4)[C@H]3C2)cc1 587407965 CWINCCVMOYSGHU-VPKVUBIPSA-N 412.511 2.930 0 1 HFAF CCOC(=O)c1cc2n(n1)CC[C@H](C(=O)OCC)[C@]21NCCc2cc(Cl)ccc21 963392177 YJHVGTXAYHKBKL-IERDGZPVSA-N 417.893 2.686 0 1 HFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(O[C@@H]3CCOC3)c2cn1)c1ccccc1 1772652802 SYPMGZLSSVBATK-KDOFPFPSSA-N 411.462 2.759 0 1 HFAF Cc1ccc(Cn2cc(-c3ccc(C)c(C(=O)NCCN4CCOCC4)c3)nn2)cc1 1857576843 XMAQIRLQRUAWMA-UHFFFAOYSA-N 419.529 2.672 0 1 HFAF CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H]1C[C@H](C)[C@@H](O)CC=C2C[C@@H](OC2=O)[C@@H]1C(C)C 2356380825 RWUCPOWMFTVLIA-WRQLMAEASA-N 410.507 2.791 0 1 HFAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C 15953080 DLXSERVXPFDFMM-INIZCTEOSA-N 414.506 2.826 0 3 HFAF O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)Nc1cccc(Cl)c1Cl 61926230 AFBWYXWTTANTFW-IVZWLZJFSA-N 405.263 2.672 0 3 HFAF COc1ccc(NC(=O)[C@H]2[C@@H](C(=O)NCc3ccccn3)[C@@H]3C=C[C@H]2C3)c(OC)c1 13151242 LEZRGZQBGYDUTI-UGCQDJOBSA-N 407.470 2.792 0 1 HFAF COc1cccc(N2CCN(C[C@H]3CN4C(=O)N(C)c5ccccc5C4=N3)CC2)c1 26284629 YJCFSIFFOXKBKT-KRWDZBQOSA-N 405.502 2.518 0 1 HFAF [O-][n+]1nc2c(I)cnn2c2cc(CCc3ccccc3)ccc21 42965000 LNUHRPLJZWEFIO-UHFFFAOYSA-N 416.222 2.906 0 1 HFAF CCc1cc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=N)N(C)C2=O)cc(CC)n1 45355320 QQPRKWVAAAEILV-HSZRJFAPSA-N 400.486 2.903 0 1 HFAF O=C1C[C@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(c2ccccc2F)CC1 64417459 NQAGQZDXXWPAAV-XMMPIXPASA-N 407.489 2.839 0 1 HFAF CNC(=O)c1cnc(N2CCN(C3CCN(C(F)(F)F)CC3)[C@@H](C)C2)c(Cl)c1 66074897 REMZBQYUEFNDED-LBPRGKRZSA-N 419.879 2.589 0 1 HFAF CC(C)CN(C)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(F)cc1 82139298 FKGRJDKVPDVOBK-INIZCTEOSA-N 413.497 2.712 0 1 HFAF COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H](CC(C)=O)C=C[C@@]([C@@H](C)O)(C1)[C@H]23 84616141 YWUGGBANBSKBFA-YABKRHPISA-N 408.498 2.540 0 1 HFAF O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95894251 CZBDICILEXOUQM-AKFKNWHVSA-N 413.477 2.640 0 1 HFAF O=C(c1ccccc1-c1nnc[nH]1)N1C[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]2C1 116823179 UVDLYFSCZYKSSB-GASCZTMLSA-N 400.442 2.821 0 1 HFAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)NCc4ccccc4)cc23)c1 167209525 FAMWOWZEJKDGFC-UHFFFAOYSA-N 406.467 2.807 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2cn[nH]c2)cc1F 221675244 WRVBZZKIFIZKOM-XWCIJXRUSA-N 412.425 2.885 0 1 HFAF CN(CC(=O)c1c(-c2ccccc2)[nH]c2ccc(F)cc12)CC(=O)N1CCOCC1 473153669 CBDIOWCXCARSDH-UHFFFAOYSA-N 409.461 2.947 0 1 HFAF Cc1ccc(/C=C/c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1F 587146315 IFBQIBPKVDULQK-QPJJXVBHSA-N 408.477 2.931 0 1 HFAF CC[C@@H](c1nc2ccc(C(N)=O)cc2[nH]1)n1cc(I)c(C)n1 587184617 JMTGVKWMPLTQKD-ZDUSSCGKSA-N 409.231 2.771 0 1 HFAF COc1ccc(OC)c(CNC(=O)CCn2cnc3c4ccccc4nc-3c2O)c1 618016338 JNMGRLPIIDBMIV-UHFFFAOYSA-N 406.442 2.965 0 1 HFAF O=C1CCc2c(cccc2N2CCN(C[C@@H](O)CNc3ccc(Cl)cc3)CC2)N1 1857564647 RPLAGKHUUSWBJZ-SFHVURJKSA-N 414.937 2.820 0 1 HFAF O=C(NC1CCS(=O)(=O)CC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12 1911581654 RLUSWBPHYRGQKM-UHFFFAOYSA-N 405.426 2.815 0 1 HFAF COc1ccccc1N1CCN(Cc2cnc3c4ccccc4n(C)c(=O)n23)CC1 13780712 ROPSHEPQGNCQPD-UHFFFAOYSA-N 403.486 2.517 0 1 HFAF O=C(NC(=O)c1ccccc1)NC1CCN(CC(=O)c2c[nH]c3ccccc23)CC1 27991590 YBJTYMLUHMCVSG-UHFFFAOYSA-N 404.470 2.955 0 1 HFAF CC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@H]1N=C(C(=O)c2ccccc2)O[C@@H]1c1ccccc1 72113667 ABKZTCQUTVFUPM-BZNRXQDOSA-N 405.406 2.821 0 1 HFAF CC(=O)Nc1ccc(O)cc1OC[C@@H](N)CN1CCC2(CC1)Cc1ccccc1O2 95591755 VGIMKOQYMXCKHI-SFHVURJKSA-N 411.502 2.526 0 1 HFAF C[C@@H](NC(=O)[C@@H]1N[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@H]1CO)c1ccccc1 95884609 DEERBQNZFWMEPS-WCSRJGBQSA-N 419.525 2.544 0 1 HFAF O=C(O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1 95901310 BPSRPVVMUNHJKG-AFAYAXFZSA-N 416.405 2.939 0 1 HFAF Cc1ccc(N2CCc3c(NS(=O)(=O)c4ccc(F)cc4)n[nH]c3C2=O)cc1 96916186 JGBSLRIMSALQMO-UHFFFAOYSA-N 400.435 2.861 0 1 HFAF C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)NOCC(=O)O 103198174 DQOOWYCQIUHVOE-LLVKDONJSA-N 417.805 2.975 0 1 HFAF Cc1cc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)ccc1F 205028740 ZAGQVAIHYLEXIA-CHHVJCJISA-N 407.409 2.675 0 1 HFAF CCOc1n[nH]c2cc(NC(=O)N[C@@H](CN3CCOCC3)c3ccccc3)ncc12 209351050 NWBBMFIKTSUIKF-SFHVURJKSA-N 410.478 2.552 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C)cnc3[nH]2)C(C)C)cc1 586939844 XRMVTDVNTALFIW-SFHVURJKSA-N 415.519 2.578 0 1 HFAF COC(=O)[C@H](C)[C@@]1(c2cnccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589303 ULRDPFXOIXLZGX-VNMLXUOPSA-N 406.394 2.848 0 1 HFAF CCOC(=O)C[C@H](C(=O)OCC)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599771 ZWIMDVYNNBGDKG-DHUIEDIVSA-N 414.410 2.855 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(F)ccc4F)C3)n2)c1 1772632354 HDJYOLHILMYMEE-UHFFFAOYSA-N 412.400 2.521 0 1 HFAF C[C@@H]1CCCC=C[C@H]2O[C@@H](C[C@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1)[C@H]2O 2356456987 YWWAYEWLZVNRNN-RTPHMAOBSA-N 418.530 2.903 0 1 HFAF COc1cc(OC)c2c(c1)OC(=O)[C@H]1[C@H]3C(=O)Oc4cc(OC)cc(OC)c4[C@@H]3[C@H]21 2356637657 AJGYEZXSFZCVBW-JVSBHGNQSA-N 412.394 2.672 0 1 HFAF Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2c(=O)n(C)c3ccccc3c21 20286267 OQWCOYHMVIBAHP-UHFFFAOYSA-N 414.509 2.988 0 3 HFAF Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)C1(c2ccccc2)CC1 61897246 UHYNAQJOYYEYHI-NRFANRHFSA-N 412.511 2.523 0 3 HFAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 4547838 KJIOHRGDENCIQW-YRPNKDGESA-N 418.534 2.879 0 1 HFAF Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1 9405787 MHAJWDJPLFAQLX-UHFFFAOYSA-N 420.517 2.691 0 1 HFAF COC(=O)C1=CO[C@@H](C)[C@@H]2C[N+]3=C(C[C@H]12)c1[nH]c2cc(OC)c(OC)cc2c1CC3 13312031 YKOOKHOFIMWSCN-NOLJZWGESA-O 411.478 2.655 0 1 HFAF CS(=O)(=O)c1ccc(-c2cc3c(cc2CN2CCC[C@H](CO)C2)OCO3)cc1 13530489 VJUOXROMFZSSBO-HNNXBMFYSA-N 403.500 2.690 0 1 HFAF O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1ccc(Br)cc1 96282265 UTFPDQLPXOXPSM-PBHICJAKSA-N 401.260 2.571 0 1 HFAF O=c1cc(-n2c(/C=C/c3ccccc3)nc3sc4c(c3c2=O)CCCC4)[nH]c(=O)[nH]1 96922945 RBYZGBWJTZIWAF-ZHACJKMWSA-N 418.478 2.873 0 1 HFAF Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)n3)cc21 220119237 CAJRVWIZQANDBU-FQEVSTJZSA-N 414.513 2.861 0 1 HFAF CC(C)(C)OC(=O)NC(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1 299825376 IXLLCMBJKXHCCQ-UHFFFAOYSA-N 416.455 2.696 0 1 HFAF COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3c(Cl)cccc3c2=O)cc1 473167314 HNGZKBLENRCVOS-UHFFFAOYSA-N 413.861 2.985 0 1 HFAF COc1cc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2cn1 586942931 UGRMGPHDRFRZEP-UHFFFAOYSA-N 401.275 2.794 0 1 HFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(Br)ncc3[nH]2)s1 587024240 QPENRPAXJAOPOD-UHFFFAOYSA-N 411.285 3.510 0 1 HFAF COC(=O)c1ccnc2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc12 587119566 YKHSSGSLPPRBMO-UHFFFAOYSA-N 418.173 2.965 0 1 HFAF O=C(COc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(-c3ccccc3)on2)CC[C@@H]1O 2356414009 DHYOQBIXTSLBIF-FUDKSRODSA-N 422.481 2.988 0 1 HFAF O=C(Cc1cccs1)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccccc2)n1 2356839426 LUHQKTIVKUNPRR-RMVXJAJNSA-N 422.510 2.511 0 1 HFAF O=C1C[C@@H]2c3c(cccc3CN1Cc1ccc(Br)cc1)C[C@@H](O)[C@H]2O 36382944 ASNKAXUECRPZIG-HLIPFELVSA-N 402.288 2.743 0 3 HFAF CCNC(=O)c1cc([C@H](O)CN[C@@H](C)CCc2ccc3c(c2)OCO3)ccc1O 27075719 YACSDLMXVJCBGL-IFXJQAMLSA-N 400.475 2.515 0 1 HFAF O=C(Cc1cccnc1)N1CC[C@@H]2N=Cc3c(nn(-c4ccc(Cl)cc4)c3O)[C@H]2C1 27082901 FBBGZDOIPFFHLI-OALUTQOASA-N 421.888 2.986 0 1 HFAF COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(C)c[nH]3)cc2)cc1OC 28098752 IUFUTNJTGYHQHZ-LJQANCHMSA-N 411.502 2.974 0 1 HFAF COc1ccc2c(c1)OCC[C@H]2CN1CCC2(CC1)C(=O)NCN2c1ccccc1 36248141 LPSPHNRNDAXWOT-SFHVURJKSA-N 407.514 2.990 0 1 HFAF Cn1ccc(CN2CCC(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)c1 58575738 DIOPDBIZENOCBM-UHFFFAOYSA-N 421.545 2.744 0 1 HFAF O=C(O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1ccc4c(c1)OCO4)[C@@H]23 72182187 YVFLAXUWDOIMGB-SUWCGCSTSA-N 414.502 2.985 0 1 HFAF COc1cc2nc(NC[C@H](O)CO)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82126692 ACKBGMIHCRSNHU-ZBFHGGJFSA-N 412.490 2.628 0 1 HFAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)CCN3)cc1 82204729 VMBZYSGKWHGQDH-UHFFFAOYSA-N 410.449 2.634 0 1 HFAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccncc5)n4)CCOCC3)nc2)cn1 96175543 JAZRGPJQQHVCMM-UHFFFAOYSA-N 401.430 2.662 0 1 HFAF CC(=S)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)c1ccccc1 96921509 HESUSGKFBYUEHU-KRWDZBQOSA-N 421.563 2.986 0 1 HFAF CC[C@@]1(C)C[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(OC(C)=O)ccc2O1 98084196 YHAACKAOXDIUTP-RBUKOAKNSA-N 405.476 2.718 0 1 HFAF CCOC(=O)c1[nH]c(C)c2c1CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2 103064554 QFLWFLHTGAIFAX-UHFFFAOYSA-N 412.467 2.787 0 1 HFAF COc1ccccc1-c1nc2c(N3CCN(C)CC3)nc(C)nc2n1C1CCOCC1 103243428 HSIWQAABVUGLIC-UHFFFAOYSA-N 422.533 2.914 0 1 HFAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3C[C@H]3CCCO3)cc2[nH]1 201165998 NNBYLJACBIVMDF-JLCFBVMHSA-N 422.441 2.569 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCc2ccccc2)C[C@@H]3[C@H]1C5 253856467 ZELXTDSEXKEECP-HJAXTSIXSA-N 421.537 2.644 0 1 HFAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)nc(S)nc2[nH]1 586937775 NLIFOJXUHXQYKV-JTQLQIEISA-N 413.912 2.676 0 1 HFAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(CCO)cc2[nH]1 587185143 XYGLLPULHZUFNH-AWEZNQCLSA-N 407.255 2.945 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)N(c3cccc(Cl)c3)N=C1C(=O)O)O2 587379399 UOTZFUMHNCRZBX-FQEVSTJZSA-N 413.817 2.812 0 1 HFAF CCOC(=O)c1cnn(-c2ccccc2)c1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962894143 HOXOSTHTMMWKOH-HKUYNNGSSA-N 409.417 2.876 0 1 HFAF COc1cccc(COc2ccc(-c3ncc(C(=O)O)c(O)n3)cc2-n2ccnn2)c1 1857551998 LASQOVBFSDTLLB-UHFFFAOYSA-N 419.397 2.716 0 1 HFAF Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1N1CCC(O)CC1 1857593235 LWVSEKANUQUMCI-UHFFFAOYSA-N 407.518 2.949 0 1 HFAF COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CC[C@H](C(=O)O)C4)c1 1857604552 ZSENWGJYPCTXDA-ZDUSSCGKSA-N 414.483 2.907 0 1 HFAF Cc1cc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)ccc1Br 4564597 KEKSOTQQNGCXMR-LZDSYCOUSA-N 403.276 2.893 0 1 HFAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ncc[nH]2)cc1 12355184 DUWBZGDVHHHCQM-AUUYWEPGSA-N 419.485 2.511 0 1 HFAF C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1cc(Cl)cc(Cl)c1 13804095 DWNQJRRDAKFIKJ-RFAUZJTJSA-N 413.223 2.980 0 1 HFAF CC(=O)NC[C@H]1CN(c2ccc(N3CC=C(c4oncc4C)CC3)c(F)c2)C(=O)O1 27408790 DTEBZZJVZMRGLM-KRWDZBQOSA-N 414.437 2.877 0 1 HFAF COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)[C@@H](O)C(F)(F)F)c(F)c1 29128645 PYQVBEAYNAXQOE-OAHLLOKOSA-N 403.303 2.958 0 1 HFAF c1cn(-c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)nn1 34839414 RKJMNPYRJOACTO-UHFFFAOYSA-N 406.475 2.761 0 1 HFAF C[C@H](N)C(=O)NCc1cccc(-c2c(-c3nnc(-c4ccccc4)o3)cnn2C)c1 40875423 VBCSZLNSQITIIS-AWEZNQCLSA-N 402.458 2.768 0 1 HFAF COc1cc(Nc2c(C(N)=O)cnc3c(OC)cc(S(C)(=O)=O)cc23)ccc1F 40915410 VKJMWWJHMVPPNO-UHFFFAOYSA-N 419.434 2.637 0 1 HFAF NCCCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 58650687 UHHIMKFTACSERM-UHFFFAOYSA-N 420.513 2.707 0 1 HFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)N3CCCCC3)cs2)c1 82083367 YPABNPJZIZNEBK-ZDUSSCGKSA-N 403.504 2.958 0 1 HFAF CCC(=O)N[C@@H]1CC[C@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@H]1CO 95675140 IVJDFQRYYIVNGV-OAGGEKHMSA-N 417.428 2.652 0 1 HFAF CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874919 PCYHNEHKQZPWLJ-VJBWXMMDSA-N 414.571 2.928 0 1 HFAF NC(=O)c1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3O)cnc2OCC2CC2)cc1 103247939 KPTWEWDDTCIJLW-WOJBJXKFSA-N 409.486 2.670 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4nc(C)no4)C[C@@H]3C2)n1 116824302 ZVMODVWWIRMSHC-HZPDHXFCSA-N 422.464 2.799 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)N2CC[C@H](OC)C2)n2c1COCC2)c1ccccc1 146109781 HOZOVIYCDGBWEX-PKOBYXMFSA-N 411.502 2.760 0 1 HFAF COc1c(O)cc2c(c1OC)-c1c(cc3c(c1OC)OCO3)C(=O)[C@@](C)(O)[C@@H](C)C2 238752586 IXNUVJXELYIQPE-MGUXCZDKSA-N 416.426 2.940 0 1 HFAF CC1(C)C[C@@H]2OC(=O)[C@H](Cc3ccccc3)N=C2[C@@]23C(=O)O[C@@H]4OCC(=CC[C@@H]12)[C@H]43 473170710 RBSOENWVDSWYOE-BUAWPULVSA-N 407.466 2.856 0 1 HFAF COc1cc(Br)c2c3c1O[C@@H]1C4(CC[C@@H]5[C@@H](C2)N(C)CC[C@@]351)OCCO4 504595514 ZABOYUCAGYOXEK-YGRLIQCLSA-N 422.319 2.870 0 1 HFAF biogenic CCOC(=O)CCCC(=O)NC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573613 TUHMHCKBGIQFOL-XLIONFOSSA-N 413.426 2.572 0 1 HFAF CN1C(=O)C2=C(Nc3ccccc3)NN(CC3CCCC3)[C@H]2N2C1=N[C@@H]1CCC[C@@H]12 653697658 IQICGCRYQNAVIC-LQWHRVPQSA-N 406.534 2.711 0 1 HFAF CN(C)c1cccc(-c2cnc3cnc(-c4cccc(C(=O)NCCO)c4)cn23)c1 1857599125 OXNLNNLEZSVQFP-UHFFFAOYSA-N 401.470 2.851 0 1 HFAF O=C(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O)C1CCC1 2356288251 ZEEBOBPVWJWREK-NRSPTQNISA-N 400.475 2.621 0 1 HFAF Cc1c(C(=O)NCc2cccs2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12 2459930 PCIRACWFPKUGSR-UHFFFAOYSA-N 420.512 2.754 0 3 HFAF CC[C@H]1CCCCN1CCCNC(=O)Cn1[nH]cc2c3cc(C)ccc3nc-2c1=O 15942872 OGGTZXMFQZYHKP-KRWDZBQOSA-N 409.534 2.909 0 3 HFAF Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1 1540045 AQEYCNKFBRLUOT-UHFFFAOYSA-N 416.414 2.972 0 1 HFAF in-vivo Cc1c[nH]c(CCNCc2ccc(OC[C@@H](O)CN(C)Cc3ccccc3)cc2)n1 15073182 PMRZJPPJZDGGSB-QFIPXVFZSA-N 408.546 2.922 0 1 HFAF COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)CCN2C1=O 25199333 CGQRGPGNUMQCNP-OCCSQVGLSA-N 403.822 2.671 0 1 HFAF biogenic O=C(O)CCc1c(CO)ccc2c1CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28768196 XWNAWPJJFKVNPO-MRXNPFEDSA-N 423.918 2.685 0 1 HFAF COc1c(N2CCC3(CC2)OCCO3)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 29123320 UJALCXRMXIMOLO-UHFFFAOYSA-N 418.421 2.526 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCC(C)CC2)cc1 43527098 FJFQXIVLZMHREO-QHAWAJNXSA-N 405.608 2.716 0 1 HFAF biogenic C[C@H]1CN(c2nc(N3CCOCC3)c3ccc(-c4ccncc4)nc3n2)C[C@@H](C)O1 49014180 AJZWAGWWZCXPPF-IYBDPMFKSA-N 406.490 2.537 0 1 HFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](NC2CCOCC2)C1 66113343 ALRXKRMHPSRFAG-XBJMDHIQSA-N 417.594 2.562 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N(C)CC(C)C)c(-c3ccccc3F)n2)CC1 82150878 AWIDTPYGGFOXNZ-UHFFFAOYSA-N 413.497 2.679 0 1 HFAF COc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccnc2)cc1 100106430 JOSDDGRPJPMVDQ-JHDGKUDLSA-N 421.522 2.886 0 1 HFAF CCc1nnc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2C)s1 100705080 HOCMKDQHRYRBSG-UHFFFAOYSA-N 400.489 2.923 0 1 HFAF CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Br)cc1 103629767 WOKIUDUNPOPZHB-IGWPVBGESA-N 420.263 2.500 0 1 HFAF COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1 116827689 CHAHXUDUKPFECQ-UWJYYQICSA-N 418.501 2.639 0 1 HFAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@@H]4CCCCO4)n3)cc(C)n2)c1 205011356 NGZHFHYGDSPZTP-IBGZPJMESA-N 422.489 2.551 0 1 HFAF CCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CN)CC2 205021326 VWXSCKDNLOOIMU-PZJWPPBQSA-N 402.560 2.852 0 1 HFAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccccc1OC 299879579 KXNBVWUFFQHCIZ-RBDMOPTHSA-N 411.502 2.740 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@H](C)O)cc1 586933993 APDHVNOYSZPBAI-YVEFUNNKSA-N 418.519 2.664 0 1 HFAF O=C(CN1CCN2CCC[C@H]2C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657642 CARGUVURFUWSRF-INIZCTEOSA-N 424.451 2.762 0 1 HFAF COc1ccc2c(c1OC)[C@@H](c1cnc(N3CCN(C)CC3)s1)N(C)[C@@H](C)C2 962640004 YHFVJMWEBKWPLE-IFXJQAMLSA-N 402.564 2.878 0 1 HFAF Nc1nonc1[C@@]1(c2ccc(F)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978042 QNKFTQGJSGECSM-XIKOKIGWSA-N 424.766 2.613 0 1 HFAF COc1ccc2c(c1OC)[C@]1(CCc3n[nH]cc31)N(C(=O)c1ccccc1N)CC2 963135887 DGGNRBGHXWOMQR-HSZRJFAPSA-N 404.470 2.897 0 1 HFAF Cc1c(C(=O)N2CCC[C@H](Oc3ccccc3)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857604080 UZIGYAFOAARUMC-KRWDZBQOSA-N 419.485 2.849 0 1 HFAF CC1(C)S[C@@H]2[C@@H](NC(=O)N/C=C/c3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O 28250546 ZKFSAQDFJQGJHU-RSHFNIINSA-N 411.483 2.625 0 1 HFAF CCOC(=O)N1CC[C@H]2c3c(nc(-c4ccc5c(c4)OCCO5)[nH]c3=O)S[C@H]2C1 28523286 SWEFGEYTCNKVOX-DOMZBBRYSA-N 415.471 2.628 0 1 HFAF C[C@@H](n1cnc2cc(F)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29549306 ZMYZDMAKGUCEDQ-MPBGBICISA-N 415.375 2.554 0 1 HFAF CS(=O)(=O)Nc1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1 40975618 OMJQSFJXRRZNMI-UHFFFAOYSA-N 412.471 2.601 0 1 HFAF Cc1ccc(-c2ccc3c(c2)N(C2=N[C@H]4CC(C)(C)NC(=O)[C@H]4S2)CCO3)nn1 95565928 RGSCJPIQAMHZGL-YJBOKZPZSA-N 409.515 2.789 0 1 HFAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1 95797764 OSLTYJWFBYQFEZ-WPFOTENUSA-N 420.509 2.660 0 1 HFAF CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCO)c2cn1 147473410 DZBOCRPNRAJTAP-UHFFFAOYSA-N 409.446 2.657 0 1 HFAF O=C(O)CCC/C=C/C[C@H]1[C@@H](CNC(=O)CNC(=O)c2ccccc2)[C@H]2CC[C@H]1O2 169325480 ASUGGXHLOUIWCW-LYUJPSGTSA-N 414.502 2.527 0 1 HFAF Cc1ncsc1CNc1nc(-n2ncc3cnccc32)nc(N)c1Br 217100401 MWJTXJDTDLLMCG-UHFFFAOYSA-N 417.296 2.932 0 1 HFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)c2ccc(F)cc2)N(C(=O)c2cnccn2)C1 299883899 SDRGBTCBYWBRRC-XFQXTVEOSA-N 414.481 2.893 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3c[nH]c(=N)[nH]c-3n1)C(=O)OC2 586914857 CSDFNBPSUFUCEV-ONNFQVAWSA-N 409.446 2.532 0 1 HFAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2c(O)ncnc2[nH]1 587108339 IQMIERJZQSSCAB-JTQLQIEISA-N 413.381 2.603 0 1 HFAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@]2(N1)C(=O)Nc1cc(F)cc(F)c12 962641804 QCBJXEDMRJIZIW-SUMWQHHRSA-N 414.286 2.658 0 1 HFAF O=C(O)Cn1cccc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962927961 QILQJHUSDJPBMM-GHTZIAJQSA-N 408.410 2.759 0 1 HFAF CC[C@]1(c2ccc(C)[n+]([O-])c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963144768 MHDMTCUTYWIUQN-YWZLYKJASA-N 419.503 2.985 0 1 HFAF COC(=O)c1cccc(N=c2[nH][nH]c3ccc(NC(=O)[C@H]4CCC[C@@H](N)C4)cc23)c1 1857747295 XNIXLCMRPXWNGY-DZGCQCFKSA-N 407.474 2.971 0 1 HFAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)cc2)CN(C)C(=O)C1 2356469912 GOBUHPGXRLAQFV-AEFFLSMTSA-N 407.942 2.955 0 1 HFAF CC(=O)OC[C@]12CCC[C@]3(C)C(=O)O[C@H](C[C@H](C)[C@]14CC[C@@]1(COC(=O)C1)O4)[C@@H]32 2356504724 CDZQQSWVKUGOFL-PGMNRMKISA-N 406.475 2.542 0 1 HFAF Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)c1 3058518 HNFJHWMNFXUNRT-UHFFFAOYSA-N 419.499 2.682 0 3 HFAF COCCNC(=O)[C@H](C)[C@@H]1CCc2c(C)cc(OCCN3CCOCC3)c(C)c2C1 25206257 LEEPZCBISGCSAK-UYAOXDASSA-N 418.578 2.518 0 1 HFAF biogenic C[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 28826924 RHSZSOYHPUMCPO-CYBMUJFWSA-N 418.906 2.752 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1CC[C@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 32017117 KBLRFWMWWKRZIA-ODNVZBEZSA-N 418.346 2.840 0 1 HFAF NCCS(=O)(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1cccc(O)c1 45349629 HXGBCGAQILBVFM-IBGZPJMESA-N 405.907 2.763 0 1 HFAF COc1ccccc1COC(=O)c1cnn2c1n[n+]([O-])c1cc(C(F)(F)F)ccc12 64436648 HYYAXBVBZFZGEF-UHFFFAOYSA-N 418.331 2.900 0 1 HFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1)c1csc(-c2ccccc2)n1 82069052 YUOSUMJCNWNNJO-IBGZPJMESA-N 420.538 2.583 0 1 HFAF COc1cccc(S(=O)(=O)Nc2n[nH]c3c2CCN(c2ccc(C)cc2)C3=O)c1 96916146 VSAKPJBXDVOQCO-UHFFFAOYSA-N 412.471 2.730 0 1 HFAF COC(=O)C1=C(C)NC2=C([C@H]1c1ccc(F)c(Br)c1)S(=O)(=O)CC2 103303539 RVQFARKUFXYKQN-AWEZNQCLSA-N 416.268 2.752 0 1 HFAF O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN2CCC[C@@H]2C1 113733217 KHIZNEYVKZPOBP-MRXNPFEDSA-N 403.479 2.547 0 1 HFAF COc1cc(-c2ccc3c(n2)CN(c2cnn(CC(F)F)c2)C3=O)cnc1OC 168838721 IZADTNARSVKLNK-UHFFFAOYSA-N 401.373 2.783 0 1 HFAF Cc1ccn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1 169707679 UCMLWGYEELYKKD-UHFFFAOYSA-N 403.446 2.782 0 1 HFAF CCOC(=O)c1cnn(-c2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cn2)c1 587430352 DOQCDMLELHDTHO-IERDGZPVSA-N 405.410 2.941 0 1 HFAF Cc1nc[nH]c1-c1nc2ccc(Br)cn2c1NCCN1CCOCC1 1857552909 RTQDSRLMBBWLDQ-UHFFFAOYSA-N 405.300 2.539 0 1 HFAF COc1cc(C[C@]2(Cc3ccc4c(c3)OCO4)CO[C@@H](O)C2)cc(OC)c1OC 2356786941 TVGVNHRRRDJIGA-IRLDBZIGSA-N 402.443 2.951 0 1 HFAF C[C@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)[C@H](OS(=O)(=O)O)C=C[C@@H]3O 2356816464 DBKGGYRWOREHPJ-YYFZDKIDSA-N 416.407 2.570 0 1 HFAF COc1cc(-n2c(C)nc3cc(C(=O)N4CCOCC4)ccc32)cc(OC)c1OC 2926548 HBALOEWXHYLEGB-UHFFFAOYSA-N 411.458 2.832 0 3 HFAF CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccco3)C2)cc1 4884570 YSIUWJZMRIHHCZ-MRXNPFEDSA-N 419.459 2.584 0 1 HFAF Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccc(F)cc1)CCC3 13608891 AQXWFEXRWZRPPX-UHFFFAOYSA-N 424.428 2.757 0 1 HFAF COc1ccc(CN2C(=O)[C@@H]3OCCC[C@H]2C(=O)N3Cc2ccc(OC)cc2)cc1 27766958 OBQOLTRPXPUDLK-REWPJTCUSA-N 410.470 2.580 0 1 HFAF COC(=O)CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818288 JCZOAHKBYUXOQS-ZDUSSCGKSA-N 417.874 2.744 0 1 HFAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)([C@@H]2CCCCN2C)CC1 40865698 CBWVATIPNQMZLG-FQEVSTJZSA-N 421.607 2.723 0 1 HFAF CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccccc2)c(=O)n(O)c1=O 71318560 BOWRCKMRCGDSPP-UHFFFAOYSA-N 408.454 2.832 0 1 HFAF C[C@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ncc(-c4ccccc4)nc3n2)C[C@@H](C)O1 95587713 FFOJEGBGRKUXSR-YESZJQIVSA-N 420.517 2.926 0 1 HFAF O=C(O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95900220 MPRUPAINZQILBH-LBLLVPRASA-N 416.405 2.939 0 1 HFAF Nc1ncc(-c2ccc(C3(c4noc(-c5cccnc5)n4)CCOCC3)cn2)cn1 96175477 MUUZXMSWMLAFBC-UHFFFAOYSA-N 401.430 2.662 0 1 HFAF CCCCOc1nc(N)c2c(n1)N(C)[C@@H](Cc1cccc(CN3CCCC3)c1)C(=O)N2 96932461 WSVIHVTUXYZAHP-SFHVURJKSA-N 424.549 2.833 0 1 HFAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)CC1 104186590 SXPRMMUYDYEWLW-GMAHTHKFSA-N 406.530 2.532 0 1 HFAF CN(C)C(=O)c1c(F)cccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701918 GTSAWIOETMNSRV-UHFFFAOYSA-N 421.436 2.981 0 1 HFAF O=S(=O)(c1cn([C@H]2CCCNC2)c2ncccc12)[C@H]1C(Cl)=N[C@@H]2SC=CN12 169720151 YWSGCZJPNJQWOG-GOPGUHFVSA-N 423.951 2.515 0 1 HFAF C[C@@H](c1cc(Cl)ccc1Cl)n1ncc2[nH]c(-n3cc(C(=O)O)cn3)nc(=O)c21 205425667 BJMKDEGQDAVFGT-QMMMGPOBSA-N 419.228 2.920 0 1 HFAF C[C@@H]1O[C@@H](O[C@H](C)CCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219953120 AHNZPQNYGMNACV-PNNYZDKCSA-N 405.447 2.849 0 1 HFAF in-vitro Cc1ccc(N2CCN(C)CC2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccccn2)C3)n1 226053257 LQCMZZUDPCOXLT-UFYCRDLUSA-N 421.545 2.609 0 1 HFAF CCCCOC(=O)NCC(=O)NC[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253632724 AUGWEKNRGQNGAB-VLZWTFORSA-N 410.511 2.624 0 1 HFAF O=C(O)CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O 263620401 FARUMNUOOCOIFR-IBGZPJMESA-N 421.428 2.992 0 1 HFAF in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2)C1 299878553 JGWNBWZVJSPELX-ZHALLVOQSA-N 421.545 2.963 0 1 HFAF CC(C)(C)OC(=O)NC1(c2nc3nc(Br)c[nH]c-3n2)CCC(=O)CC1 587235245 ITFGZIIRXRRVDR-UHFFFAOYSA-N 410.272 2.930 0 1 HFAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439134 UEQXEJAGFONZCO-HLFMIMNKSA-N 417.458 2.611 0 1 HFAF COc1cc([C@@H]2c3cccc(Br)c3CCN2C)ccc1OCC(N)=O 963288453 BGCQDSGKGBYORY-LJQANCHMSA-N 405.292 2.899 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NC2CCC(F)(F)CC2)C[C@H]1O 2356651462 OHRSPNZXNACJCT-VNTMZGSJSA-N 418.488 2.607 0 1 HFAF CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(c3nc4ccccc4o3)C2)CC1 4034335 ZFYUNLDMSRWIAQ-HNNXBMFYSA-N 400.479 2.781 0 3 HFAF O=C([C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12)N1CCC2(CC1)OCCO2 4077512 HRIFZMIRHKFBMZ-FCHUYYIVSA-N 418.493 2.889 0 3 HFAF Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)CC(C)C)C4)nc2-3)c1 103949245 PMEPLVYJRQFOBL-QGZVFWFLSA-N 422.533 2.883 0 3 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 768431 QPIWVRUQPXDNEM-WXYYTCFHSA-N 402.535 2.662 0 1 HFAF COc1cc([C@H]2OC[C@@]3(OC(C)=O)[C@H]2CO[C@@H]3c2ccc(O)c(OC)c2)ccc1O 6363550 NATDFORNCKZPCI-NRVXSKMLSA-N 416.426 2.876 0 1 HFAF in-man Cn1nc(C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2 14948932 QSAFZHITNVPHCE-GFCCVEGCSA-N 402.367 2.562 0 1 HFAF COc1cccc(-c2nn(C)c3sc(C(=O)NCCCN4CCOCC4)cc23)c1 20233350 VAYRPZXIJYZBRG-UHFFFAOYSA-N 414.531 2.763 0 1 HFAF CC(C)CCn1c(Cn2c(=O)n(Cc3nnn[nH]3)c3ccccc32)nc2ccccc21 28570049 GNWJSKPYKRJBAB-UHFFFAOYSA-N 416.489 2.809 0 1 HFAF CC(=O)Nc1nc2ccc(-c3ccnc(OCCCN4CCOCC4)n3)cc2s1 71329707 FPKLTRMCIZMFSF-UHFFFAOYSA-N 413.503 2.813 0 1 HFAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)O 82084179 VQHSWPCJZHGNGD-QGZVFWFLSA-N 413.455 2.505 0 1 HFAF CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(C[C@H](O)Cc3ccccc3)C[C@H]21 101473510 ZSRFWYCYTFVYTH-LUKWVAJMSA-N 414.571 2.871 0 1 HFAF c1ccc(CN[C@H]2C[C@@H](NCc3ccccn3)C[C@@H](NCc3ccccn3)C2)nc1 102940231 ILHFCLNOTOJYHF-NWTOFMHBSA-N 402.546 2.831 0 1 HFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@H]5O)c4)cnn3c2)cn1 144349557 XNFKXJMQKWMQNN-QZTJIDSGSA-N 422.514 2.892 0 1 HFAF O=C(NCc1ccco1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168593821 HRMYKLQHPQRKSD-PLACYPQZSA-N 411.546 2.716 0 1 HFAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@H](C)CO)c2n1 207633840 JKJBMSVBYHQRIO-CYBMUJFWSA-N 405.462 2.970 0 1 HFAF O=C(NCCN1C[C@H]2CC(n3c(=O)[nH]c4ccccc43)C[C@@H]2C1)c1ccc(F)cc1 299835671 MJGCPMCOWQSQKX-IAGOWNOFSA-N 408.477 2.782 0 1 HFAF CCCOc1cccc(Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587778869 REBSVCICZQDOGY-UHFFFAOYSA-N 422.529 2.693 0 1 HFAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c(Cl)cc1OCC(=O)O 962899939 OWVNYUOFFXZSLD-KSSFIOAISA-N 409.797 2.639 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cccc(OC)c2)NCCc2cc3cccc(OC)c3nc21 963038978 SRUDAWAYBWRIBN-XMMPIXPASA-N 420.465 2.774 0 1 HFAF CCc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O 1772606598 SEXPETNWHMVOEF-UHFFFAOYSA-N 416.528 2.620 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)[C@@H](C)O)nc(-c3cnco3)c12 1772643341 OSMZICWEKWXGBI-PIGZYNQJSA-N 408.418 2.865 0 1 HFAF Cc1cc(=O)oc2cc(OCCOCCN3C(=O)C(=O)c4cc(F)ccc43)ccc12 1857592239 CYZPLULEVBFJHQ-UHFFFAOYSA-N 411.385 2.865 0 1 HFAF COCCCNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC(C)(C)O2 2488135 ZWFHHNNQNNDSIU-LJQANCHMSA-N 417.550 2.657 0 1 HFAF O=C(Cc1ccccc1Cl)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1 3583308 GASZINACRCJARU-UHFFFAOYSA-N 405.819 2.737 0 1 HFAF CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381363 JSBNXEDXOJURMW-UFYCRDLUSA-N 414.502 2.603 0 1 HFAF Cc1c(C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C[C@H](O)CNC(C)(C)C 13555979 IGJVDTYLWBJYDF-QGZVFWFLSA-N 413.543 2.989 0 1 HFAF O=C1CSc2ccccc2N1C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 45388654 LDCDDUBGXSRZMK-LJQANCHMSA-N 402.426 2.583 0 1 HFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2S[C@@H](C)C4)C1 58492434 TWZCLORSRXCLRX-RYUDHWBXSA-N 405.495 2.769 0 1 HFAF COc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3c(c2)NC(=O)CO3)c1 59203433 ZYJMLXUONVRHHX-HSZRJFAPSA-N 402.406 2.880 0 1 HFAF COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NC2(C3)CN(C)C2)cc1 72109304 PCOZFCUKHHNFQO-UHFFFAOYSA-N 400.482 2.821 0 1 HFAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccccc3)n2)C1 82133403 CVFYMZUCIHHQNW-IBGZPJMESA-N 415.497 2.775 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)c2cccnc2)CC1 95793866 JHGHCHNPIYKJQQ-HXUWFJFHSA-N 420.513 2.724 0 1 HFAF CC(C)NCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CNC(C)C)ccc1-2 96938163 KJVWWYKHNMZEBY-UHFFFAOYSA-N 408.502 2.771 0 1 HFAF N[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4cccnc4F)nn23)C1 142972032 SVRMTQIVKSSINT-AWEZNQCLSA-N 404.453 2.997 0 1 HFAF C[C@@H](O)C[C@@H]1C[C@@H](O)/C=C\C=C\C=C/C[C@@H](O)C[C@@H](O)C/C=C\C=C/C=C\C(=O)O1 169293905 SEDBAVXIUFCBOQ-ZOCYQKEESA-N 418.530 2.663 0 1 HFAF CCCCCNC(=O)CCC(=O)N[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169327893 MNYAANKXGZXDQZ-XEOGCCOMSA-N 408.539 2.936 0 1 HFAF CC[C@@H](C)C1=C2N=C3OC=CC=C[C@]3(OC)C(=O)N2[C@@H](Cc2ccccc2)C(=O)N1 198361708 HFZOLZVOTSSKSM-LPXYKDPNSA-N 407.470 2.669 0 1 HFAF Cn1cc(-c2cc3c(-c4cc(N5CCC[C@@](C)(O)C5)ncn4)n[nH]c3cc2F)cn1 225573228 KUAHHXINOYXHGK-OAQYLSRUSA-N 407.453 2.911 0 1 HFAF CCOC(=O)C[C@]1(O)C=C(Br)[C@@](OC)(OCC)C(Br)=C1 238755870 MAXMLDHTQBMTTK-BETUJISGSA-N 414.090 2.621 0 1 HFAF O=C(O)c1cn(C2CC2)c2c(Cl)c(N[C@@H]3CCN(C[C@H]4CO4)C3)c(F)cc2c1=O 473111487 ZVVJEKAWOMZLKQ-PWSUYJOCSA-N 421.856 2.712 0 1 HFAF CN1CCN(c2ncc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CC1 587597414 UZFLWHXLXQKYGN-UGKGYDQZSA-N 418.453 2.637 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccccn2)N1 587848262 HTODTYOHZBIIFM-GTNSWQLSSA-N 413.312 2.806 0 1 HFAF CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1cccc(C(=N)N)c1 1857752466 DUHPQMDMNOCYDF-SFHVURJKSA-N 402.520 2.755 0 1 HFAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)CCCC(C)C)C=C(C(=O)O)C[C@H]1OC(C)=O 2356607659 ZAJWKUDYZYBDOY-AOIWGVFYSA-N 410.463 2.949 0 1 HFAF C[C@H]1CN(C(=O)CCC(=O)N2CCC3(CC2)OCCO3)c2cc(Cl)ccc2O1 6797642 IKAZLTFVFRVXPT-AWEZNQCLSA-N 408.882 2.600 0 3 HFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1 4295734 HPAKZGSCXYSNJQ-FPOVZHCZSA-N 412.486 2.930 0 1 HFAF COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@H](O)[C@H](c1cc(O)ccc1O)O2 14438233 VEBIVOSWNKMMPH-ICSRJNTNSA-N 402.399 2.704 0 1 HFAF biogenic COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C)c(O)c(CO)c2O)c(C)c1O 14681754 SEYDJFVJGHBZJQ-UHFFFAOYSA-N 404.415 2.844 0 1 HFAF biogenic CC(C)=CC(=O)Nc1nc2c([nH]1)[C@H](C)c1[nH]/c(=N\C(=O)c3ccccc3)[nH]c1CC2 14887736 FGULWWOROLZDAM-ZDUSSCGKSA-N 404.474 2.962 0 1 HFAF biogenic Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN 34661498 MNRQGIJBOGTUFQ-UHFFFAOYSA-N 420.300 2.943 0 1 HFAF in-vitro CN1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1 53287651 GDAUEJFGAQIIKN-UHFFFAOYSA-N 417.517 2.683 0 1 HFAF CC(C)c1ccc(C[C@@H](CN)C(=O)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1 64528171 RGBCOJWNFVRZBN-IBGZPJMESA-N 406.534 2.548 0 1 HFAF COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95873987 VVOBTDJNQAGNFJ-CQOQZXRMSA-N 412.505 2.890 0 1 HFAF O=C1NC[C@H](c2ccccc2OCCN2CCOCC2)N1c1ccc2[nH]cnc2c1 116195220 XSPFROIVDYNUKL-HXUWFJFHSA-N 407.474 2.545 0 1 HFAF COc1ccc(CC(=O)Nc2cncc(C(=O)c3cn(C)c4ncncc34)c2)cc1 169707732 ZZSCIKGWCVDMQV-UHFFFAOYSA-N 401.426 2.784 0 1 HFAF CCn1cc(-c2cc3c(-c4cccc(N5CC[C@H](F)[C@H](N)C5)n4)n[nH]c3cn2)cn1 205251373 BUCZZJIVGARTQA-JKSUJKDBSA-N 406.469 2.779 0 1 HFAF Cc1cc(OC[C@H](O)CN2CCc3ccccc3C2)c(C)cc1CN1CCOCC1 219745490 JLZDQLZFQSLTKT-XMMPIXPASA-N 410.558 2.934 0 1 HFAF NC(=O)c1c(-c2ccccc2)c(Cl)n2c1CN(C(=O)NCC(F)(F)F)CC2 223374712 KOSRRKIWKMYCST-UHFFFAOYSA-N 400.788 2.995 0 1 HFAF O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCCc2ccccc2)[C@H]1O5 299825668 MVYRSLWRYWSTAP-AKAGGGOCSA-N 405.494 2.748 0 1 HFAF Cc1cccc(OC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2nccn2)n1 473162447 BHZMMRADYURJIR-YQVWRLOYSA-N 404.474 2.746 0 1 HFAF NS(=O)(=O)c1cccc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c12 587166878 CNZJNBFWUISEJY-AWEZNQCLSA-N 403.439 2.718 0 1 HFAF Cc1nn(C)c(C)c1[C@]1(C(N)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342255 MITPRJYMPCUCRH-UGKGYDQZSA-N 409.417 2.621 0 1 HFAF CCOC(=O)C[C@@]1(c2cnn(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583007 SSCNEKVWUJIDPC-UGKGYDQZSA-N 408.410 2.936 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@]13Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1)N2C 587588222 PSJPSLWVBKYKTP-ZZUOSEPFSA-N 409.438 2.748 0 1 HFAF CCOC(=O)CCC(=O)NC[C@@]1(C(C)(C)C)N[C@H](C)Cc2c(OC)ccc(OC)c21 963634116 JKZWQNSYEICEKB-IQMFZBJNSA-N 420.550 2.939 0 1 HFAF COCCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)C(C)(C)O)ncc12 1772610451 VIIDDCBSXCKUMM-KRWDZBQOSA-N 417.441 2.756 0 1 HFAF Cc1c(C(=O)N2CC[C@@H](C)C[C@H]2C(F)(F)F)cnn1-c1nc(O)c2c(n1)CCC2 1857549710 GILSQODPQQPYEP-BMIGLBTASA-N 409.412 2.968 0 1 HFAF Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@H]1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 2356286547 DQYVRVHAVDWROX-XLAORIBOSA-N 415.433 2.570 0 1 HFAF CNC[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 61947886 XUYFXIIDSZXKSN-RZQQEMMASA-N 417.550 2.645 0 3 HFAF Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)nc1)C(=O)CC2 3781104 XSHXQLODFJYKON-UHFFFAOYSA-N 412.457 2.815 0 1 HFAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381370 JSBNXEDXOJURMW-HSALFYBXSA-N 414.502 2.603 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@H]2[C@@H](C(=O)NCc3ccccn3)[C@@H]3C=C[C@H]2C3)c1 12566063 OFIVDMDFRYKPSW-UGCQDJOBSA-N 407.470 2.792 0 1 HFAF c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)nc1 22939188 NNYVCALLPMTHLV-UHFFFAOYSA-N 401.518 2.894 0 1 HFAF C[C@@H](Oc1ccc(C(=O)N(C)C)cc1)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45260273 YDMHKRKVZAOREW-QZTJIDSGSA-N 423.513 2.529 0 1 HFAF O=C(c1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95894578 RAIYMEHSZRPCGC-BHDDXSALSA-N 424.472 2.568 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2nc(Cl)c(C)c(NCc3cnn(C)n3)n2)nc1 114813294 IGFLQJFCMVZLHD-DOMZBBRYSA-N 415.885 2.765 0 1 HFAF CC(C)c1cnn2c(NCc3cccc4c3cnn4C)nc(O[C@@H]3CCCNC3)nc12 206108594 DNQFOZGVJCKAAB-MRXNPFEDSA-N 420.521 2.877 0 1 HFAF COCCCC[C@@]12[C@@H]3C[C@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 299811334 JUBNREDNCJVLEE-PDEZVIRQSA-N 417.502 2.716 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587129432 YZGBQVLTKGJUCD-UHFFFAOYSA-N 421.433 2.684 0 1 HFAF Nc1ccccc1[C@@]1(C[C@H](N)C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576428 ORZIPOLCHMQMBX-BTCOZLQPSA-N 420.421 2.634 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N3CCN(C)CC3)nc2)N1 587768847 WUKSCRSQICNVQD-KPZWWZAWSA-N 420.330 2.754 0 1 HFAF CC1=C([C@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)Cn2nnnc2N1C 962700722 KGXYOZCJOQJMGQ-XOBRGWDASA-N 400.527 2.815 0 1 HFAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(CCN(Cc3ccccc3)C2=O)N1 962975053 XKSMSSRCSAVKIR-FOIQADDNSA-N 406.816 2.845 0 1 HFAF COCCCCn1nc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21 1772605161 LTNLOFRZSURVQE-OXJNMPFZSA-N 400.523 2.503 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@H](c3ccc(F)c(C)c3)C(C)(C)O)nc(CO)c12 1772654972 QSVXHULHHJJACA-QGZVFWFLSA-N 417.441 2.540 0 1 HFAF Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc(O)c2ccn(C)c2n1 1857581621 REKVYBFIGQNYSD-UHFFFAOYSA-N 408.384 2.583 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)C/C=C/c1ccccc1 61898208 OWVHISMNCYOETH-SYZXBLONSA-N 412.511 2.727 0 3 HFAF CN1O[C@@](C)(CC(=O)NCc2ccc3c(c2)OCO3)N=C1c1cc(F)ccc1F 205228802 CSJPAGWBWXBROW-FQEVSTJZSA-N 403.385 2.740 0 3 HFAF O=C1CN2Cc3cc(OCCCC(=O)c4nccc5c4CCCC5)ccc3N=C2N1 26939154 QCEULLVSWPTYBP-UHFFFAOYSA-N 404.470 2.935 0 1 HFAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@]3(F)C(=O)C[C@@]21C 26981778 UUHYILPJUKGJDI-YCDCWROISA-N 420.477 2.653 0 1 HFAF N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(Cl)cc1F 28820819 DBLIIRKVGZJREP-SECBINFHSA-N 423.773 2.531 0 1 HFAF CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCS(=O)(=O)CC1 82155161 CGBAMDDQAJQKSL-UHFFFAOYSA-N 412.577 2.952 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95795456 SWSDLRUKDZMMNR-SJBKTWHCSA-N 411.477 2.583 0 1 HFAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1 95904249 PDDJBPVTKKVUSN-SLFFLAALSA-N 421.513 2.942 0 1 HFAF CCC[n+]1ccccc1/C=c1\s/c(=C2/Sc3ccccc3N2C)c(=O)n1CC 103247387 SLTZZMUYRFQNOV-LSDHQDQOSA-N 410.588 2.764 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCOC[C@@H]2C)c2n1CCOC2)c1ccccc1 146144847 PNCHLPXENHHJTE-QFBILLFUSA-N 411.502 2.760 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3[C@H]4CC[C@H]3COC4)cc2OC)ncc1Cl 147718317 ZXKBTQODLDYOFN-STQMWFEESA-N 403.870 2.927 0 1 HFAF CC(C)Oc1ccc(N2CCC3(CCC(O)(CN4CCCC4=O)CC3)C2=O)cn1 169701638 CBTYMQZEPLCLEK-UHFFFAOYSA-N 401.507 2.519 0 1 HFAF CN1CCN(c2cccc(-c3c[nH]c4ccc(-c5nnc(N)s5)cc34)n2)CC1=O 204767442 GDPZLMJSLZTJBB-UHFFFAOYSA-N 405.487 2.609 0 1 HFAF Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ncc(F)cn2)C3)n1 473171344 SWIBWBDVVILLCJ-HFTRVMKXSA-N 420.448 2.848 0 1 HFAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)N1CCC(C(=O)OC)CC1)CC2=O 587477267 WXZGMRAEHFITTG-QFIPXVFZSA-N 403.475 2.870 0 1 HFAF CCOC(=O)[C@](C)(OC(C)=O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592238 FZZXZBBURGKVTI-WTOYTKOKSA-N 414.410 2.997 0 1 HFAF O=C(O)[C@H]1[C@H](c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)[C@H]1C(=O)O 587970943 PCPWOQXFCLDPKC-PSVAKVPMSA-N 409.114 2.723 0 1 HFAF O=C(O)[C@H]1[C@H](c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@H]1C(=O)O 587971123 UFEGZGAUNGIKDT-WHUPJOBBSA-N 409.114 2.723 0 1 HFAF O=C(O)c1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 1260226559 LNGLPUQUJYEYSA-UYWIDEMCSA-N 416.543 2.969 0 1 HFAF CC(=O)N1CCC(Oc2cncc(-c3cc4c(nc3C)N(C(N)=O)CCC4)c2)CC1 1772593656 XDHBNOYWJIGSDP-UHFFFAOYSA-N 409.490 2.673 0 1 HFAF N=c1oc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1911572777 PEMKQYDZEZEFES-UHFFFAOYSA-N 421.438 2.755 0 1 HFAF Cc1c(CN2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)[nH]c2ccc(F)cc12 12507503 CHXDQGCWMLSNRQ-DHIUTWEWSA-N 423.536 2.768 0 3 HFAF CCn1cc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c(=O)c2ccc(C)nc21 206491083 BJOYDOFVOJWMSQ-UHFFFAOYSA-N 408.477 2.822 0 3 HFAF COc1cc(C[C@@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 14437760 LSSNBHGWOAHIQS-HUUCEWRRSA-N 416.426 2.721 0 1 HFAF biogenic C[C@@H](n1cnc2cccc(F)c2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29545282 ISTAAUBFNGEJSU-MPBGBICISA-N 415.375 2.554 0 1 HFAF COC(=O)[C@@H]1[C@H](c2ccc(N)c(I)c2)C[C@@H]2CC[C@H]1N2C 36271125 MVPPCIDUAFXDAL-UOVKNHIHSA-N 400.260 2.613 0 1 HFAF CO[C@@H]1CCC[C@H]([C@H](C)Nc2nc(N3CCN(c4ncccn4)CC3)ncc2C)C1 82204151 PLLKQQJEOGRAGV-GBESFXJTSA-N 411.554 2.907 0 1 HFAF COC1=C(c2cccc(F)c2)C(=O)O[C@@H]1[C@H](O)c1ccc(N2CCOCC2)c(F)c1 95594494 ZZRYEVFXQBBSJU-TZIWHRDSSA-N 417.408 2.818 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688463 KXQBGTLFJGTYSJ-GUXCAODWSA-N 420.554 2.654 0 1 HFAF CN(C)C1CCN(C(=O)c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)CC1 96284365 YGOZJLJJKHNOBJ-UHFFFAOYSA-N 412.578 2.553 0 1 HFAF CCCNC(=O)c1ccc(NC(=O)N2Cc3ccc(NC(=O)CN(C)C)cc3C2)cc1 166574485 APYPTVPACCHISL-UHFFFAOYSA-N 423.517 2.874 0 1 HFAF O=C(CN1CCN(c2nn3cnnc3c3ccccc23)CC1)Nc1ccc(Cl)cc1 215913549 DXMDAEGPOKEXHG-UHFFFAOYSA-N 421.892 2.692 0 1 HFAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1)C(C)C 586933315 PJNDNSITUCUZLV-SFHVURJKSA-N 419.551 2.735 0 1 HFAF CCOC(=O)c1scnc1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962976670 NSQCCXAECBELCW-SKDRFNHKSA-N 402.806 2.940 0 1 HFAF COc1cc2nc(C3CCC3)n(NC(=O)[C@@H]3CCC[C@@H](OC)C3)c(=O)c2cc1OC 1365216 KFNHNXJPPJQSFF-HUUCEWRRSA-N 415.490 2.957 0 3 HFAF CCCCCCNC(=O)[C@H]1CSCCS(=O)(=O)N1Cc1ccc(OC)cc1 96020305 YFEUNXOUCZMCKT-GOSISDBHSA-N 414.593 2.639 0 3 HFAF CCCCSc1nc(=O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)n1C 103940551 DAYDQVOFNGDDAC-CQSZACIVSA-N 406.460 2.655 0 3 HFAF COc1ccc(-c2noc(-c3ccc(Cl)cc3F)c2C(=O)NC[C@@H](O)CO)cc1 774497 OTCVUIIFAZOIFE-CYBMUJFWSA-N 420.824 2.893 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4204598 IDBFGBFDCKGSEX-YVWKXTFCSA-N 411.458 2.555 0 1 HFAF CCc1ccc(-c2cn3nc(N4CCC(C(=O)NCCOC)CC4)sc3n2)cc1 6750744 UPTQCKQHAXFWGW-UHFFFAOYSA-N 413.547 2.999 0 1 HFAF OC1=NCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(O)cc3)c3ccccc32)CC1 26377716 RFFRELQFYPAOJT-GOTSBHOMSA-N 406.530 2.816 0 1 HFAF COc1cc2nc(N(C)CCCNC(=O)/C=C/c3ccccc3)nc(N)c2cc1OC 26500717 UMDRBSXPGQBSLP-ZHACJKMWSA-N 421.501 2.885 0 1 HFAF CC[C@H](C)[C@@H](NCC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26654574 OHEMLLQWDPOUER-PAXLWEDBSA-N 412.486 2.554 0 1 HFAF COC(=O)[C@@]12CCO[C@@H]1c1cc3c(cc1[C@H]2c1cc(OC)c(O)c(OC)c1)OCO3 28020740 YOSDVJPBMDRMAT-SYYKKAFVSA-N 414.410 2.904 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)C(C)(C)O2 72107716 HQDJAZQYBZMFTH-HXUWFJFHSA-N 421.453 2.518 0 1 HFAF O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F 72178098 XYEYHGKCPQJHPX-INIZCTEOSA-N 408.481 2.839 0 1 HFAF CC(C)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCCN1CCCC1 82082371 CANWQXOLYNCZFQ-QGZVFWFLSA-N 404.536 2.760 0 1 HFAF O=C(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO)c1ccccc1F 95905486 LXQZLSCKXROYOS-UCNVEGJOSA-N 424.476 2.813 0 1 HFAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)CC1 104187637 PRKWFGXRZPIXMO-FPOVZHCZSA-N 412.559 2.594 0 1 HFAF Cc1nc([C@H](NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)C2CC2)no1 207735531 DTUQXJLSDVPMLV-MRXNPFEDSA-N 419.432 2.898 0 1 HFAF COc1ccc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2Cl)cc1 299832174 SGJODJHLKJAITD-UHFFFAOYSA-N 411.915 2.718 0 1 HFAF CCOC(=O)[C@H](F)[C@@]1(C(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587723215 VQSQYQCFPKNTKD-ZVTRXGDXSA-N 420.250 2.782 0 1 HFAF C[C@H](NC(=O)OC(C)(C)C)[C@H]1COCC[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962763328 KCYKMZDSFRXPBR-RNTRLXRYSA-N 408.470 2.570 0 1 HFAF CC(C)(C)CC(=O)N1CCN2[C@H](C1)CN(C(=O)NCc1ccccc1)CC2(C)C 2356303584 YLZTXWRSJJJMRY-LJQANCHMSA-N 400.567 2.939 0 1 HFAF CN(CCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O)Cc1ccccc1 4079499 AODPEJRUWIFPQS-UHFFFAOYSA-N 414.937 2.826 0 3 HFAF C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)C1CCCCC1 61905805 GANIQNCFVXBTEY-LJQANCHMSA-N 412.939 2.857 0 3 HFAF Cc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2nn(-c3ccccc3)c(C)c12 20563025 RAIMWVMNTAMOCN-UHFFFAOYSA-N 415.497 2.948 0 1 HFAF COc1ccc(CCNC(=O)CN2C(=O)CS[C@H]2c2ccccc2)cc1OC 28456523 JMYLTOOCPNEBSJ-NRFANRHFSA-N 400.500 2.637 0 1 HFAF Cc1nc2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2n1C 40916511 BOSPJTDRCVFWMR-UHFFFAOYSA-N 423.502 2.831 0 1 HFAF COC(=O)c1ccc(OC)c(OC(=O)c2cc(O)c(OC)cc2CCN(C)C)c1 45350621 ZKFVFFUKOFWMOS-UHFFFAOYSA-N 403.431 2.519 0 1 HFAF COc1ccc(-c2nc(CSc3nc(N)nc(N)n3)cs2)cc1OCCF 96283887 FVRJKZRZXMHQPD-UHFFFAOYSA-N 408.484 2.809 0 1 HFAF CC[C@@H]1CN2CC3=C(O)[C@H]4C(OC)=CC=C[C@H]4N=C3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 101211648 XLCWOXPLSUMKPG-YALFZZJMSA-N 414.502 2.772 0 1 HFAF Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CC(C)(C)O)c2n1 142523969 YFTCLNZWBGCELR-UHFFFAOYSA-N 414.941 2.978 0 1 HFAF COc1ccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=O)nn34)cc2c1 205055210 BCTFMWHRJALYEU-UHFFFAOYSA-N 401.444 2.965 0 1 HFAF Cc1ccc(-c2csc(Cn3nc(C[C@H](O)CN)c4ccccc4c3=O)n2)cc1 218983688 NVFIIJWVYVQPNF-INIZCTEOSA-N 406.511 2.739 0 1 HFAF COC(=O)c1cc2nc(C[C@@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2cn1 586985209 LQMUJQUIEUDJQL-CYBMUJFWSA-N 417.263 2.927 0 1 HFAF O=C1C[C@@H](Cc2nc3c(O)nc(S)nc3[nH]2)c2c(Br)cccc2O1 587004536 WDXONAHHOOXWFE-ZCFIWIBFSA-N 407.249 2.745 0 1 HFAF CCOC(=O)c1ccc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2c1 587023738 GNUTXHMIXRVJGK-UHFFFAOYSA-N 403.464 3.529 0 1 HFAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OC)N[C@@H](C)Cc1ccc(F)c(Br)c12 587809498 ROIKBLYXMKXPKJ-NAYXMAOHSA-N 414.271 2.690 0 1 HFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1CCN2CCC[C@H]2C1 587863219 DZOCNZDSINFPIW-AWEZNQCLSA-N 408.424 2.998 0 1 HFAF O=C(O)C(=O)C[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962981725 WDQZURIVGHMQTO-DJJJIMSYSA-N 409.772 2.505 0 1 HFAF C[C@H]1CCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1 1772615514 HNMBEFKZQJIICJ-HNNXBMFYSA-N 421.954 2.630 0 1 HFAF O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCC[C@H]1c1ccccn1 1772624373 NUQJREOZCWPXCP-FQEVSTJZSA-N 408.506 2.778 0 1 HFAF COC(=O)C(=Cc1ccc2c(c1)OCO2)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC 2356479341 MHPJAZYITXHVOI-MRXNPFEDSA-N 412.394 2.732 0 1 HFAF CCOC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1COc2ccccc2O1 2971268 WULDKQZVXFLOMW-AWEZNQCLSA-N 412.467 2.892 0 3 HFAF O=C(Nc1ccc(F)cc1F)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 8598189 NMHOODMBOSDXKV-CQSZACIVSA-N 424.454 2.761 0 3 HFAF COC(=O)C1=C[C@@H]2CCCN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@]14CC2 36409580 GZEQXORDSOHJSB-DURYTUKUSA-N 410.470 2.785 0 1 HFAF CC(=O)NCCn1c(-c2cccnc2)nc2c(NCc3cccc(F)c3)ncnc21 82181562 JMVITLRPWFNORE-UHFFFAOYSA-N 405.437 2.776 0 1 HFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95903991 WRAKJSABWJIGSR-BZSNNMDCSA-N 409.914 2.676 0 1 HFAF CC1=C[C@H]2[C@@H]([C@H](O)[C@@H](C)[C@@H]2O)[C@@H]2[C@H]1C[C@@H]1[C@@H]2C2=C3O[C@]1(C)CC[C@@H](OC2=O)[C@H]3C 100302952 WMRQHSFWMFGIFW-BEEGIUHRSA-N 400.515 2.817 0 1 HFAF in-vitro Cc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccccc3)c1-2 112940820 UVXYRUZYSFFDIJ-UHFFFAOYSA-N 423.494 2.607 0 1 HFAF Cc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)nn3)ccc2n1 114079326 BYZNGWXDOMLVBH-UHFFFAOYSA-N 401.474 2.707 0 1 HFAF CS(=O)(=O)N(C[C@@H]1CCCO1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148446400 YYNGHIZNXQFFQF-IRXDYDNUSA-N 402.516 2.596 0 1 HFAF Nc1nc2ccc(C(=O)NC3CC3)nc2n1C[C@H](O)c1ccc(Cl)cc1Cl 169351124 PTBQYLILPBVFOW-HNNXBMFYSA-N 406.273 2.946 0 1 HFAF Cc1nc2c(c(C(F)(F)F)n1)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 169711718 XCAXGHGPODBZEA-GFCCVEGCSA-N 419.411 2.617 0 1 HFAF COc1cc(C(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc(OC)c1OC 299831107 ICYIWGRUTFHYMR-UHFFFAOYSA-N 401.440 2.982 0 1 HFAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(Br)cc(F)c2[nH]1 586960437 WVNFZTIOTBHVIE-HNNXBMFYSA-N 414.256 2.933 0 1 HFAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438197 NMOTUGKCHLVXED-HLFMIMNKSA-N 417.458 2.611 0 1 HFAF CCOC(=O)C(=CNc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)C(=O)OCC 587556175 VKRCBCIABUBSQH-UHFFFAOYSA-N 424.413 2.525 0 1 HFAF O=C(n1ncc2ccc(Cl)cc2c1=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587653430 WBTQKBLYAPQVJZ-BRRVFRNMSA-N 410.865 2.672 0 1 HFAF Cc1c(F)ccc2c1[C@@]1(NCC2)[C@@H]2CN(Cc3ccccc3)C[C@H]1CS(=O)(=O)C2 962087306 DINDHEJAVMXNMB-JHDGKUDLSA-N 414.546 2.652 0 1 HFAF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@@]2(COC(C)=O)C(=O)OC 2356593513 MOXXGTUIAARIFB-UTSGNWPNSA-N 424.497 2.896 0 1 HFAF O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1Br)C[C@@H](O)[C@H]2O 36383127 BBQCHKMSTBMSPF-MDYRTPRTSA-N 402.288 2.743 0 3 HFAF C[C@@]1(C(=O)NCCc2ccccc2)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1 61908795 IOXIGEXSZZKMRB-DEOSSOPVSA-N 401.466 2.900 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1 61927731 UPWYINWQHNLERM-QGZVFWFLSA-N 420.453 2.804 0 3 HFAF Cc1cc2c(cc1S(=O)(=O)[C@@H](C)CC(=O)NC1CCC(C)CC1)OCC(=O)N2 6931105 SBFZYJKLNTUNIR-BLZCZZARSA-N 408.520 2.573 0 1 HFAF Cc1cc([C@@H]2CCCN2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 34630488 VRUMHDNZASPZNV-FQEVSTJZSA-N 420.517 2.968 0 1 HFAF O=C(NCCCCCC(=O)N1CCC[C@H]1C(=O)O)NC12CC3CC(CC(C3)C1)C2 40576421 IRDGPIHHJHXOJX-XDHFQJGLSA-N 405.539 2.890 0 1 HFAF OC[C@@H](O)CN1Cc2cc3c(Nc4cccc(Br)c4)ncnc3cc21 42888494 MNTPHEDYAYAHDF-AWEZNQCLSA-N 401.264 2.809 0 1 HFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cs2)c1 82080882 IYGFRNKJSQFBAT-KRWDZBQOSA-N 411.483 2.654 0 1 HFAF CCCCOC(=O)COC(=O)[C@H](C)NC(=O)c1csc(Nc2ccccc2)n1 82084045 UDAUNYNQAWKFKK-ZDUSSCGKSA-N 405.476 2.892 0 1 HFAF O=C(C1CCCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccn1 95566409 NRWPFAPAEMLRBB-GIWBLDEGSA-N 405.498 2.516 0 1 HFAF O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2c(Cl)cccc2Cl)N1 95582865 IYUDSNPHEYAMMH-UWVGGRQHSA-N 412.214 2.793 0 1 HFAF COc1cccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3C(=O)NC(C)C)c1 95893887 GTQTVNWUHYEEKZ-PWRODBHTSA-N 409.486 2.602 0 1 HFAF Cc1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H](C)F)c1 101176614 PXRGDKPMOBTHFQ-XHDPSFHLSA-N 415.421 2.846 0 1 HFAF Nc1ccc([C@@H]2C[C@H]2C(=O)NCc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1 103241133 RBFWRINJLNKRTB-VQTJNVASSA-N 407.495 2.917 0 1 HFAF CN(C)S(=O)(=O)CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 586930968 QUYINDKBAFXGRQ-UHFFFAOYSA-N 400.220 2.778 0 1 HFAF O=C(CCc1nc2cc(F)cc(C(=O)O)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024039 LGPXOWSMADFJAS-UHFFFAOYSA-N 412.406 2.885 0 1 HFAF O=C1CSC[C@@H](c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)N1 587041147 DFHGIUGOZFEKDN-HNNXBMFYSA-N 422.919 2.921 0 1 HFAF Cc1csc([C@](O)(Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)C(F)(F)F)n1 587094920 WJSJQIAHHPXGQV-CQSZACIVSA-N 405.423 2.724 0 1 HFAF O=C(O)Cn1cc(I)c(-c2nc3cc(F)c(Cl)cc3[nH]2)n1 587184506 AIDRQBVACBGDMA-UHFFFAOYSA-N 420.569 2.908 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cncc(Cl)c3[nH]2)c1 587230952 KHXPAVMXJJVUMR-UHFFFAOYSA-N 401.854 2.559 0 1 HFAF COC(=O)C[C@]1(C2CC(F)(F)C2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962638987 NZYJMYNCJJTOHK-SUMWQHHRSA-N 423.334 2.988 0 1 HFAF Cn1cc(-c2cc(C(F)(F)F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1 1857543533 IQIWKCYISJDHLG-UHFFFAOYSA-N 402.423 2.854 0 1 HFAF COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1 1357025 SVCDROLYFGHACU-UHFFFAOYSA-N 413.503 2.804 0 3 HFAF COc1ccc(CC(=O)OCCc2cn(-c3cc4ccccc4oc3=O)nn2)cc1 36388932 MPNZUANJKVQEKS-UHFFFAOYSA-N 405.410 2.711 0 3 HFAF O=C1c2c(Br)sc(Br)c2[C@@H](NC(=O)C(F)(F)F)[C@H]1O 1638263 NTDRHDWPJJMJNF-NQXXGFSBSA-N 423.004 2.550 0 1 HFAF Cc1c(C(=O)N2CCCC2)sc2ncn(CC(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c12 2926673 WEEOBLMPCTWXSC-KBPBESRZSA-N 416.547 2.507 0 1 HFAF NC(=O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(F)ccc21 13601412 OXBMXZLYQDVHGP-CQSZACIVSA-N 423.213 2.869 0 1 HFAF O=C(Nc1ccc2nc(O)oc2c1)C(=O)N1CCN(c2ccc(Cl)c(F)c2)CC1 43170813 FEJPEWXUTQZTFU-UHFFFAOYSA-N 418.812 2.613 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@@H](C)CO2 95690147 IKJJLFFXKGXEKB-GUXCAODWSA-N 405.539 2.861 0 1 HFAF CC(C)NC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95795342 ZXHLHOGBZBVYND-VIAAQIAGSA-N 419.525 2.946 0 1 HFAF COc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95904245 PFMWSTJZTYXRIR-UFYCRDLUSA-N 411.458 2.530 0 1 HFAF O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCC1 101584505 ITWJZICNFXKTSL-YGZCLPJNSA-N 412.534 2.614 0 1 HFAF Cc1ccc(CNC(=O)c2ccc(C/N=c3/c(N4CCCC4)c(O)c3=O)cc2)cc1 101830907 AHOKQYQLMZIZKZ-QQTULTPQSA-N 403.482 2.568 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cccc3c2OCCCO3)c1 114077701 UQNKWXZAHWAEIU-UHFFFAOYSA-N 407.474 2.617 0 1 HFAF CN1CCN(c2ccc(C(=O)NCCCCCC(=O)Nc3ccccc3N)cc2)CC1 117583335 QHJWAXOBPZOUFE-UHFFFAOYSA-N 423.561 2.950 0 1 HFAF COc1c(CC=C(C)C)cc([C@]2(O)COc3cc(O)cc(O)c3C2=O)c(OC)c1O 238770124 QZVQYTIOGPCCRU-JOCHJYFZSA-N 416.426 2.792 0 1 HFAF CC[C@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C/C=C\C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2O 238783829 ZPRKRBDMVCYLBR-NXIJHZTDSA-N 418.486 2.529 0 1 HFAF CCS(=O)(=O)c1ccc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2c1 587024268 SABUTBNLMZFUAZ-UHFFFAOYSA-N 423.520 3.146 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cc(C)on2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586266 JSMCZXHJBGURFO-PGRDOPGGSA-N 423.377 2.678 0 1 HFAF CC(C)(O)[C@@]1(c2ccc(OCCO)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962716516 UQAIZWUJVFNZFR-RXVVDRJESA-N 423.431 2.718 0 1 HFAF O=C(NCc1ncccc1Cl)c1coc(CCNCc2nc3ccccc3[nH]2)n1 1857578981 CWSCQQHVVDOUSC-UHFFFAOYSA-N 410.865 2.862 0 1 HFAF CN(Cc1ccncn1)C(=O)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12595208 AYXUFWJUZXTUAA-OAHLLOKOSA-N 406.408 2.893 0 3 HFAF O=C(Cc1c[nH]c2ccccc12)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1 3583403 YIEUMZYLFQYCPH-UHFFFAOYSA-N 410.411 2.565 0 1 HFAF COc1cccc(NC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1 8583927 NCPOTBFPBHRYFV-UHFFFAOYSA-N 403.442 2.846 0 1 HFAF C[C@@H](O[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755975 LQWNYMDUNAIMSA-YSGRDPCXSA-N 411.454 2.516 0 1 HFAF NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccccc1 38738942 IDOVYCQHBMRMGX-PBHICJAKSA-N 422.460 2.747 0 1 HFAF Cc1cc(N)nc(C[C@@H]2CNC[C@H]2OCCNCC(F)(F)c2cccc(F)c2)c1 49055303 IRAITVAESBBILD-DNVCBOLYSA-N 408.468 2.640 0 1 HFAF CC(C)n1cc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1 72183016 HNEPKJNWZLGKMM-NRFANRHFSA-N 410.428 2.835 0 1 HFAF C[C@@H]1CC[C@H]2[C@@](C)(COC=O)[C@@H](OC=O)CC[C@@]2(C)[C@]12CC[C@@]1(COC(=O)C1)O2 82077781 DMAUEZXPKXXMOS-DMSOZLTBSA-N 408.491 2.788 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N3CCC(C)CC3)c(-c3cccc(C)c3)n2)CC1 82146390 BRDRUBYZODORSL-UHFFFAOYSA-N 421.545 2.993 0 1 HFAF C[C@@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 95553293 ICTFRAJLVSTQHM-KRWDZBQOSA-N 423.517 2.744 0 1 HFAF CCOc1ccccc1C(=O)N[C@@H]1CCN(CCOc2cccc(NC(C)=O)c2)C1 95573775 LQSFQBRLPOTWNI-LJQANCHMSA-N 411.502 2.927 0 1 HFAF COC(=O)[C@@H](CNCCc1ccc(OC)c(OC)c1)Cc1ccc2c(c1)OCO2 98085011 YHQYHKJFIGIULU-QGZVFWFLSA-N 401.459 2.597 0 1 HFAF CCC(=O)Nc1cc(N)cc(Sc2ccc(N3CCN(C)CC3)nc2OC)c1 103254930 IYCKFCBSMRIGSJ-UHFFFAOYSA-N 401.536 2.924 0 1 HFAF COCCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cc(F)cnc21 204336058 UNHCNDUKSOZJAR-FOIQADDNSA-N 418.513 2.642 0 1 HFAF Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F 221217266 TWDABEJSRHDNBG-ATDZDNBSSA-N 400.433 2.777 0 1 HFAF O=C1N[C@H](c2ccccc2)C2(CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)O1 253636899 WREWYPQXWXRSTM-DUXKGJEZSA-N 410.470 2.503 0 1 HFAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@@H]3C[C@H]2OC(=O)c2cccc(C)c2)cc1 253979476 RBNLTZJFDWGQEM-PWRODBHTSA-N 413.495 2.945 0 1 HFAF O=C(O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C/[C@H](O)COc1ccc(F)cc1 261087599 CVJGVCBPOYDYKS-IDRNFIBNSA-N 408.466 2.681 0 1 HFAF in-vitro O=C(O)CN(Cc1ccc(Br)cc1)Cc1ccc(C(=O)O)c(C(=O)O)c1 473087632 LCVQQQOKRHAZTE-UHFFFAOYSA-N 422.231 2.932 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(Cc1nc(=NC(=O)c4ccccc4)s[nH]1)[C@@H](C2)C3=O 587454203 VQPWWLFAWSLWMD-NYHFZMIOSA-N 421.478 2.970 0 1 HFAF CCOC(=O)C[C@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592594 AOZFTIGOQALQGW-UTKZUKDTSA-N 400.383 2.609 0 1 HFAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1cn(CC(=O)O)nn1 961747165 GVJDTEWTRFMMDB-IBGZPJMESA-N 413.478 2.603 0 1 HFAF C[C@@]1(C2(F)CC2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963701720 HZFDMFIOSANDKQ-IPJJNNNSSA-N 412.461 2.517 0 1 HFAF CNC(=O)NCCCCNC(=S)SC1CCN(C(=O)OC(C)(C)C)CC1 1857558768 YVNQKIZBLAFOBK-UHFFFAOYSA-N 404.602 2.703 0 1 HFAF COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)N(CCO)CC2 1857750097 IJBQESKMXJWZBZ-OAQYLSRUSA-N 403.475 2.669 0 1 HFAF O=C(NCC1CC1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12 205212533 NNQHMANXFWUQAK-UHFFFAOYSA-N 408.380 2.697 0 3 HFAF CN(C)CCc1c[nH]c2ccc(C[C@H]3NC(=O)N(CCc4ccccc4)C3=O)cc12 13603510 FXAQQNPOTLNHNM-JOCHJYFZSA-N 404.514 2.978 0 1 HFAF COc1ccc(OC)c(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c1 13823983 STYWSTAPTNDZGN-UHFFFAOYSA-N 423.513 2.902 0 1 HFAF COCc1ccc(COC(C)=O)c2c1C(=O)[C@@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)C2 15151122 FJOPARPZJSUZSY-RXVVDRJESA-N 420.458 2.525 0 1 HFAF biogenic Cc1nnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)c2nn(-c3ccccc3)c(C)c12 20564699 QGCGNBXAZLHSKP-GOSISDBHSA-N 420.517 2.508 0 1 HFAF O=C(Cc1cccnc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 43076172 QCTPSWCBGLXHAV-QFIPXVFZSA-N 421.497 2.540 0 1 HFAF C[C@H](C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1csc(N)n1 49070626 LZAQXTZRXQHMOK-LIRRHRJNSA-N 411.531 2.728 0 1 HFAF CS(=O)(=O)N[C@@H]1CCC[C@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1 63539678 CHADTINFLWZSKR-NWDGAFQWSA-N 420.926 2.946 0 1 HFAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1N[C@H](CO)C(=O)O 64526343 QJGGTBLGELKHDO-OGZRUICASA-N 403.431 2.749 0 1 HFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43CO)[C@]1(O)CCC[C@@H]2C1=CC(=O)OC1 85491481 SPMVDTKQQAOBNQ-GRVQOVICSA-N 404.547 2.967 0 1 HFAF biogenic,in-vitro COCCNc1ncc(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1 95579298 GWDRCONDPLEGMJ-FBAJHKCESA-N 414.550 2.862 0 1 HFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95904564 CHRDAOUUFIVDBE-ZACQAIPSSA-N 415.317 2.548 0 1 HFAF CN1[C@@H]2CC[C@@H]1CC(OC(=O)c1c(O)c3cccnc3n(-c3ccccc3)c1=O)C2 100759291 UGHLNPUUSKCODF-HZPDHXFCSA-N 405.454 2.873 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc3c(c2)c(C)c(C)n3C)nn1 114078846 KXTIOXUGQMYWJG-UHFFFAOYSA-N 417.517 2.959 0 1 HFAF O=C1NCC[C@]12CCN(c1c(Cl)cncc1-c1ccc(N3CCOCC3)cc1)C2 299871603 YUSIPEXCXXFJCV-JOCHJYFZSA-N 412.921 2.955 0 1 HFAF Nc1cc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2cc1N 586943329 RGHLWJWWGUEFBW-UHFFFAOYSA-N 400.291 2.555 0 1 HFAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3c(O)nc(N)nc3[nH]2)c1 587051060 UHOZAMZFSMNQJR-SREVYHEPSA-N 415.841 2.685 0 1 HFAF Cn1nc(-c2nc3c(O)nc(N)nc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130657 NLUHNBMFAHVUKZ-UHFFFAOYSA-N 424.371 2.858 0 1 HFAF COc1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c(I)c1 587180133 NGPSRKYDAAEUJG-UHFFFAOYSA-N 418.198 2.819 0 1 HFAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442974 SCJJFXDKKSMGEM-CGYQNGNCSA-N 410.422 2.990 0 1 HFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCCN(S(=O)(=O)CC)C1 587872290 JLVYTZYIIXSIOP-HNNXBMFYSA-N 409.483 2.790 0 1 HFAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)NC2CC2)cn1 587872350 KDRLAGGONJPGSV-UHFFFAOYSA-N 402.451 2.913 0 1 HFAF COC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 653808013 CBUWMFCJZJQNBD-HNNXBMFYSA-N 411.393 2.755 0 1 HFAF COC[C@H](C)n1c(-c2cc(C)c(=O)n(C)c2)nc2cnc(N3CCOC[C@@H]3C)cc21 1772611603 IRDYYQQPWGURHL-HOTGVXAUSA-N 411.506 2.538 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4050557 CKFLXKNXCGNXBN-GMAHTHKFSA-N 421.497 2.916 0 1 HFAF Cc1nc2nc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2c(C)c1CCC(=O)O 6808285 TZNIBLBYBCGHMO-UHFFFAOYSA-N 403.483 2.873 0 1 HFAF CCOC(=O)c1nc(Nc2ccc(CN3CCN(CC)CC3)cc2)c2c(C)noc2n1 21646252 MIHSZPZVYMPBFM-UHFFFAOYSA-N 424.505 2.984 0 1 HFAF COc1ccc2c(c1)c(CCN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1 22941941 UMWGFETUAAYAPT-UHFFFAOYSA-N 413.543 2.677 0 1 HFAF CCNC(=O)Nc1cn2c(-c3nccc(C)n3)cc(-c3cnc(N(C)C)nc3)cc2n1 45291515 ADEXQHKYMJSASG-UHFFFAOYSA-N 417.477 2.764 0 1 HFAF Nn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 53246881 UIUODNOPUJXPHE-UHFFFAOYSA-N 411.306 2.543 0 1 HFAF COc1ccc(C(=O)N2CCCCN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)cc1 72174938 HFKQQIBFDNOQQP-LJQANCHMSA-N 417.506 2.719 0 1 HFAF O=C1C(=O)N(c2cccc(N3CCOCC3)c2)CCN1Cc1ccc(F)cc1Cl 95565100 BEHPCZLTNJSJAZ-UHFFFAOYSA-N 417.868 2.691 0 1 HFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O2 95712873 TVGOSNOHOGGIBP-GCKMJXCFSA-N 413.518 2.539 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccc(F)c1)CC31CN(C(C)=O)C1 95868667 VBKZAJVBXOTLEB-NRFANRHFSA-N 423.488 2.965 0 1 HFAF O=C1c2ccccc2C(=O)N1Cc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1 101122238 LWQQMGLMPDYEQS-UHFFFAOYSA-N 416.433 2.940 0 1 HFAF COC(=O)c1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 103663430 FRBKERVVLWVHSK-MRXNPFEDSA-N 423.469 2.721 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)(C(F)F)COC1 113655562 AOIJYHFJBXMXBN-KRWDZBQOSA-N 415.322 2.653 0 1 HFAF CC(C)c1ccc(OC2CN(Cc3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205450785 DRSMGLKHXGBEGS-UHFFFAOYSA-N 423.517 2.698 0 1 HFAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccoc1 299878317 IVMXHRWYNFWPBO-XYJFISCASA-N 401.850 2.810 0 1 HFAF Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 586892990 UBPRLCLLOYTARR-YWZLYKJASA-N 415.515 2.729 0 1 HFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cccc(Br)c4[nH]3)c2N)C1 586954927 IWIPURGLGKCFDB-UHFFFAOYSA-N 421.320 2.892 0 1 HFAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587234497 GMHWJDQCFFHRDY-RYUDHWBXSA-N 404.879 2.867 0 1 HFAF O=S(=O)(Nc1ccccc1-c1ccc2c(O)nc(O)nc2n1)c1cccs1 587563864 XREQDOZLVXLPPW-UHFFFAOYSA-N 400.441 2.965 0 1 HFAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3cc4ccccc4o3)(C(O)O)N12 962667448 NYIJHXGGYBNVBB-DNQXCXABSA-N 418.449 2.634 0 1 HFAF Cn1ccnc1[C@]1(c2cccnc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962952640 IFTWKUWRFDNADL-IFXJQAMLSA-N 404.804 2.638 0 1 HFAF COc1ccc2c(c1OC)[C@@]1(CCOC[C@H]1F)N(C(=O)c1ccccc1N)CC2 963134280 BYZLHBKSLDVOJW-GCJKJVERSA-N 400.450 2.938 0 1 HFAF CCOCCOc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C3(O)CC3)ncc12 1772598276 OODUOMPLWHGIMC-SFHVURJKSA-N 411.462 2.761 0 1 HFAF CCOC(=O)[C@@H](C)N1CC[C@H](n2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)C1 1857540866 HQGDZQOABRSPCR-HIFRSBDPSA-N 423.473 2.608 0 1 HFAF C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N2C(=O)CNC2=O)cc1 1857560598 XDKLWSNAVQWLIC-CQSZACIVSA-N 403.442 2.634 0 1 HFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCCC3)[C@H](O)[C@@H]2[C@@H]1C 2356469931 HTVXSZNLZLEMDG-CFWJVTLTSA-N 408.583 2.590 0 1 HFAF CO[C@@H]1C=C(C)[C@H]2[C@@H]([C@@H]3O[C@@H]2C[C@](C)(O)[C@H](O)CC[C@]3(C)OC(C)=O)[C@H]1C(C)C 2356802465 SGXBBYCVKOHAAU-JMOMSSDNSA-N 410.551 2.851 0 1 HFAF CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O 1350417 AEHVJVIRNCONHU-WDYCEAGBSA-N 409.490 2.981 0 1 HFAF CC(=O)OC[C@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2 14437690 ZSECDNBADLTTJC-MSOLQXFVSA-N 400.427 2.717 0 1 HFAF endogenous,in-man COc1ccc(S(=O)(=O)Nc2cc(F)cc(F)c2Cl)cc1N1CCNCC1 27657083 SJICLUCNSULYNH-UHFFFAOYSA-N 417.865 2.837 0 1 HFAF C[C@@H](N)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 28458194 YWNBVZDTKJSSKM-OLZOCXBDSA-N 411.433 2.707 0 1 HFAF Nc1ccc(S(=O)(=O)NCc2cn(Cc3ccc(Cl)cc3Cl)nn2)cc1 64491908 SYAUQYAKKQUFCR-UHFFFAOYSA-N 412.302 2.694 0 1 HFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2nc(C(C)(C)C)co2)CC1 64548334 LHBBXWAJMYDMEG-ZWKOTPCHSA-N 421.488 2.937 0 1 HFAF O=C(Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)CCN2)c1ccccc1 82204751 OJBOMSHPVIOAAF-UHFFFAOYSA-N 412.449 2.889 0 1 HFAF OC[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95875311 UPXDKMNVCVERLO-ZCNNSNEGSA-N 417.351 2.664 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4nccn4C)C[C@H]3C2)n1 116822404 FSJYWJFWTBGKNF-HDICACEKSA-N 402.502 2.702 0 1 HFAF C[C@H]1Cc2cc(C(=O)[C@H]3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1 169689944 UZTXTLCBLZHWOG-UBLBEHAFSA-N 409.438 2.734 0 1 HFAF CSc1cccc(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205035017 PVPPRQMBAXXVQA-CHHVJCJISA-N 421.486 2.949 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ncccc2C)C3)n1 226033921 OEMZNLAPEVKJII-BZSNNMDCSA-N 404.474 2.746 0 1 HFAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(Br)c(F)c(F)c2[nH]1 587204295 OWIZKMGWVAITHQ-VIFPVBQESA-N 403.227 2.682 0 1 HFAF CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2cnc(NC)cn2)c1F 1772645880 UOJJCBIOFVXVBM-GXFFZTMASA-N 407.877 2.846 0 1 HFAF O=C(O)CN1C(=O)[C@H](Cc2ccc(O)cc2)N=C(c2cccc(O)c2)c2ccccc21 5846002 MMHYOIONHMRDBH-FQEVSTJZSA-N 416.433 2.978 0 1 HFAF CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCN4CCOCC4)ccc3N(C)[C@@H]12 26189519 PXRSKRAHRPHMEB-GGAORHGYSA-N 416.566 2.647 0 1 HFAF CCCNC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 26277102 PRXRZANXAVIURQ-CYBMUJFWSA-N 421.444 2.518 0 1 HFAF CC(=O)NN1C(=O)c2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c2C1=O)OCO4 28112548 JLIDFFGZHOMDHM-UHFFFAOYSA-N 418.361 2.611 0 1 HFAF CCN1CCN(c2ccc(C(=O)Nc3ccc(N4CC[C@@H](N(C)C)C4)cc3)cn2)CC1 28123800 VOCZQOJNNCOMKZ-JOCHJYFZSA-N 422.577 2.616 0 1 HFAF O=C1CN(C[C@@H]2CCCc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)CCN1 49045206 OOMDJJBNEXZZQO-INIZCTEOSA-N 402.491 2.510 0 1 HFAF Cc1cc(C)c2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 58622119 JYKKHTPNZTYTKR-ZSIWHHEXSA-N 420.358 2.649 0 1 HFAF CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82199004 MWXOSRKHXOVQJM-AZHXHMFBSA-N 402.535 2.718 0 1 HFAF Cc1ncsc1CCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@H](c1ccccc1)CN2 82209333 FZSUGEAZJRDJIN-KRWDZBQOSA-N 423.542 2.854 0 1 HFAF CN[C@@H](C)C(=O)N[C@H]1CNc2ccccc2N(Cc2cccc3ccccc23)C1=O 96285511 PVVQVXNDKFTIGZ-KKSFZXQISA-N 402.498 2.891 0 1 HFAF COC(=O)[C@H]1[C@@H](c2ccc(N)c(I)c2)C[C@@H]2CC[C@@H]1N2C 100646770 MVPPCIDUAFXDAL-JLUCKKNBSA-N 400.260 2.613 0 1 HFAF O=C(NCC1CCOCC1)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103302990 RKFIFNSJUCTPBT-UHFFFAOYSA-N 403.389 2.549 0 1 HFAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCNCC3)n2)on1 141953535 ZFZPIGUVNLWCKQ-UHFFFAOYSA-N 423.525 2.954 0 1 HFAF COc1cccnc1Nc1ccc2c(c1)[C@]1(COC(N)=N1)C1(COC1)C1(CCC1)O2 149351134 WWHBQSJSWHAQSI-JOCHJYFZSA-N 408.458 2.706 0 1 HFAF COC(=O)C1=C[C@H]2C3=C(N4CCCN(C)CC4)c4ccccc4N(C)C3=N[C@@H]2C=C1 169301616 WYSWBAFAVAIVFM-RTBURBONSA-N 404.514 2.551 0 1 HFAF Cc1ccc2c(ccc3nc(-c4ccc5c(c4N)CCN(S(C)(=O)=O)C5)[nH]c32)n1 586955716 UDSCZBQZCWOGIO-UHFFFAOYSA-N 407.499 2.986 0 1 HFAF Oc1ncnc2[nH]c(CCc3nnc(-c4cc(F)ccc4Br)o3)nc12 587157969 RHMXYUJGIKTEQH-UHFFFAOYSA-N 405.187 2.795 0 1 HFAF CCOC(=O)C[C@H](C(=O)OCC)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599774 ZWIMDVYNNBGDKG-XQAUZQBESA-N 414.410 2.855 0 1 HFAF Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@H](O)C5)cc34)cc2)cn1 653735556 MUKGYZFIZLFCGL-IBGZPJMESA-N 401.470 2.761 0 1 HFAF N=c1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCCC[C@H]2C3)c[nH]1 1857563459 ROQYXPYWCLAQKK-LBPRGKRZSA-N 420.439 2.722 0 1 HFAF C[C@H](N=c1nc(-c2cncc(Cl)n2)[nH]c(=N[C@@H](C)C(F)(F)F)[nH]1)C(F)(F)F 1857650307 QETWKMKQNIKDLH-WDSKDSINSA-N 415.729 2.551 0 1 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)Cc2ccc3ccccc3c2)C1 61906993 CKKCABKKOWDKSP-QFIPXVFZSA-N 416.543 2.867 0 3 HFAF CN1C(=O)N[C@@H](c2ccc(O)cc2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 2502284 QFDNUFFOHGSKGW-XEZPLFJOSA-N 400.378 2.900 0 1 HFAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)C1 4044770 BADZWYIDIJPGEF-RRPUWOKSSA-N 420.513 2.581 0 1 HFAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccoc1 4081401 GTCDVQJQMNMLDM-SOLBZPMBSA-N 401.850 2.810 0 1 HFAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)ccc21 4971599 PTEPBUZFLSMSJL-UHFFFAOYSA-N 404.532 2.766 0 1 HFAF COc1cccc(OC)c1C(=O)c1c(NC(C)=O)sc2c1CCN(C(C)=O)C2 13442776 YPBTYRZMZFIJDW-UHFFFAOYSA-N 402.472 2.859 0 1 HFAF Nc1cccc(-c2cn([C@@H]3OC[C@@H](O)[C@H]3O)c3ncnc(Nc4ccc(F)cc4)c23)c1 13674247 SHVCADSFQNSIOC-SFGWALBWSA-N 421.432 2.814 0 1 HFAF Cn1cccc1C(=O)N[C@@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1 25184881 VFBVZOXEAVHPTK-BZNIZROVSA-N 404.829 2.547 0 1 HFAF biogenic COC(=O)[C@H](C)NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1 28473158 ULXBZEGBZCDGAW-GAJHUEQPSA-N 410.470 2.688 0 1 HFAF CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OC(=S)c2ccccc2)[C@@H]1O 31905983 LSOPCVDIXDXVAS-GFLQDLJJSA-N 402.468 2.594 0 1 HFAF CCN(CC)CCCc1cn(CCCN2CCN(c3ccccc3OC)CC2)nn1 45284336 INHFXGOWFBWHGH-UHFFFAOYSA-N 414.598 2.773 0 1 HFAF C[C@@H](Nc1nccn2c(-c3ccc(O)cc3)cnc12)c1ccc(S(N)(=O)=O)cc1 96917511 FJGRGSCGPBAWKF-CYBMUJFWSA-N 409.471 2.922 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)n1 116825498 WQKTUXUEOIVLQH-CALCHBBNSA-N 418.476 2.898 0 1 HFAF Cc1nc([C@@H]2CCOC2)c2c(N3CCc4c(O)nc(C5CCCC5)nc4C3)ncnn12 169711786 ROFYOKMWWVNPDY-OAHLLOKOSA-N 421.505 2.653 0 1 HFAF Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)n3)cc21 220119300 CAJRVWIZQANDBU-HXUWFJFHSA-N 414.513 2.861 0 1 HFAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C[C@H]3COCCO3)[nH]c2c1 586908492 BQXKNXHICCRKRH-AWEZNQCLSA-N 407.879 2.975 0 1 HFAF COc1ccc(Cc2nc3cc(C)cc(C)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957304 XNOKVOCVVDJTJY-UHFFFAOYSA-N 415.515 2.800 0 1 HFAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2c(O)nc(S)nc2[nH]1 586997621 UGEVMZXNAAVHFL-JTQLQIEISA-N 408.281 2.530 0 1 HFAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(S(C)(=O)=O)cc4[nH]3)cc12 587036968 BXDCZAHJPVXBBU-JTQLQIEISA-N 417.516 2.714 0 1 HFAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587198669 OWCYPQBRWJSBKW-UHFFFAOYSA-N 421.482 2.736 0 1 HFAF O=C(O)[C@H]1[C@@H]2C[C@@H](C[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)[C@H]1C(=O)O 587605594 BKVONNZUGHXBCJ-YDFZPLFQSA-N 410.378 2.534 0 1 HFAF CC1(C)[C@H]2CC[C@@]1(C(=O)O)[C@@]1(C2=O)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962675856 XASRNWXUISEYLH-GRYKHCQJSA-N 422.481 2.619 0 1 HFAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5CC5)c(=NC5(C)CC5)[nH]c34)[nH]c21 1857535748 CBXHYUCLQVWOJZ-GFCCVEGCSA-N 403.486 2.992 0 1 HFAF CC(=O)Oc1ccc(C[C@@H](OC(C)=O)C(=O)c2ccc(OC(C)=O)cc2O)cc1 2356505269 XYTUBPYFYSWFDL-HXUWFJFHSA-N 400.383 2.600 0 1 HFAF COc1ccc(CN(CCN2CCOCC2)C(=O)c2cccc(F)c2F)cc1OC 201486598 VGLIYBITXFJTPO-UHFFFAOYSA-N 420.456 2.957 0 3 HFAF CCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(CCOC)ccc3nc2C)cc1 21917109 KTBRSWGOQRJDBZ-UHFFFAOYSA-N 409.442 2.780 0 1 HFAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CCC[C@@H](O)C3)cc2)cc1 26145609 SMIPFSAKTAQFJC-MBOZVWFJSA-N 419.499 2.645 0 1 HFAF CCOc1ccc(Cc2cc([C@@H]3O[C@@H](OCC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45245700 OJECUDIXZNSYFI-LXHROKJGSA-N 422.905 2.846 0 1 HFAF COc1cc2c(cn1)OC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)CC2=O 49068864 QTGNHBQKKRELGQ-UHFFFAOYSA-N 406.442 2.915 0 1 HFAF C[C@H]1C(=O)c2[nH]ncc2[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1 49109719 XZLCDDOEJVNWHE-RMLUDKJBSA-N 400.382 2.550 0 1 HFAF O=C1CCc2cc(NC(=O)C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1 59242633 UHGBOIUPAFXTRK-UHFFFAOYSA-N 412.877 2.512 0 1 HFAF CS(=O)(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 63539691 CNQGNADBGYCKKV-UHFFFAOYSA-N 420.926 2.946 0 1 HFAF O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCN(c2cccc(Cl)c2Cl)CC1 73198054 WINHSRXXJRLLIK-KBPBESRZSA-N 424.328 2.817 0 1 HFAF Cn1c(Cc2nc(N3CCOCC3)cc(=O)[nH]2)nc2cccc(-c3ccccc3)c21 84670728 ILFYEJCKTMDWME-UHFFFAOYSA-N 401.470 2.751 0 1 HFAF O=C(C1CCOCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1ccccc1F 95794734 DGNOTBMHYXHUKB-XZOQPEGZSA-N 424.516 2.794 0 1 HFAF CNc1nc(C)nc(N2CCC(C(=O)NCc3cccc(OC(F)(F)F)c3)CC2)n1 96271655 JGRJKDQTCBELIZ-UHFFFAOYSA-N 424.427 2.653 0 1 HFAF NC[C@@H]1CCN(c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)C(=O)C1 113134481 BHTJPLPHXAKMGS-GFCCVEGCSA-N 405.380 2.997 0 1 HFAF C[C@]12CC[C@H]3[C@@H]([C@@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CCCC(=O)O 118936761 TVLHFFLEOSSHFT-YJPBUJEJSA-N 424.578 2.564 0 1 HFAF endogenous,in-man Cn1cc(Br)c2cnc(NC(=O)c3ccc([C@](C)(O)CO)cc3)cc21 150003781 DPUUISXAWAXOMR-GOSISDBHSA-N 404.264 2.788 0 1 HFAF COC(=O)[C@H]1C[C@]23CCCN4CC[C@]5(c6cccc(OC)c6N(C(C)=O)[C@@]15CC2)[C@H]43 238753064 NVDFTDNGJLQBHS-IUHSPWTCSA-N 410.514 2.880 0 1 HFAF Cc1[nH]ncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1 254016522 LAMNDLIMRMDCDY-MZMPZRCHSA-N 412.506 2.746 0 1 HFAF COC(=O)c1cnn(CC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1 587660519 GIEKMMLVSOPTLH-UHFFFAOYSA-N 406.373 2.526 0 1 HFAF Cc1cc(-c2cnn(C)c2)cc([C@H]2CCN(S(=O)(=O)c3cc(C(C)C)[nH]n3)C2)n1 1772610695 RHVGGGVCGMQTKZ-HNNXBMFYSA-N 414.535 2.815 0 1 HFAF O=C1[C@@H]2CCCCN2C(=O)c2sc(N3CCOCC3)nc2N1Cc1ccccc1 1857593527 HYSULFJWFKTKJS-INIZCTEOSA-N 412.515 2.521 0 1 HFAF COc1ccc(C2=NN(C(N)=S)[C@@H](c3cc4ccc(C)cc4n4nnnc34)C2)cc1 1857594033 DYGBCJNPGWOHFA-LJQANCHMSA-N 417.498 2.989 0 1 HFAF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43CO)[C@@]1(O)CCC[C@H]2C1=CC(=O)OC1 2356674752 SPMVDTKQQAOBNQ-HZIZJDGMSA-N 404.547 2.967 0 1 HFAF COc1cc(C[C@@H]2[C@@H](Cc3ccc4c(c3)OCO4)CO[C@H]2O)cc(OC)c1OC 14928892 SOCNBZCAGNYAED-WJONJSRFSA-N 402.443 2.807 0 1 HFAF endogenous,in-man CCOC(=O)[C@H](CCc1ccccc1)S[C@H](C)C(=O)N1CSC[C@@H]1C(=O)O 28757343 LPXVVEDQPNJYOF-BMFZPTHFSA-N 411.545 2.659 0 1 HFAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@@]2(C)O[C@]3(C)[C@@H](O)[C@@](C)(O[C@@H]3C)[C@H]2O)c1C 33954968 BHMIDMOHWXULQB-PYAWNBIDSA-N 418.486 2.529 0 1 HFAF CCCN(C)C[C@H]1Oc2ncc(-c3ccncc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95709361 GSSKKYCIFDHLQY-XGHQBKJUSA-N 412.534 2.706 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CCCCC1 100140611 SAPQXNKXYZXGIH-JCRZIJDDSA-N 400.519 2.598 0 1 HFAF CC1=C[C@@H]2[C@@H]([C@H](O)[C@@H](C)[C@@H]2O)[C@@H]2[C@H]1C[C@@H]1[C@@H]2C2=C3O[C@]1(C)CC[C@@H](OC2=O)[C@H]3C 100302948 WMRQHSFWMFGIFW-GZLKQMATSA-N 400.515 2.817 0 1 HFAF in-vitro NC(=O)c1cc(OCCN2CCCC2=O)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 144869784 IZRHHVNNEPXUDM-FQEVSTJZSA-N 420.387 2.565 0 1 HFAF CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4C(N)=O)cc23)CC[C@]1(C)N 169710830 POVXEIHJPUXABH-JPYJTQIMSA-N 420.517 2.517 0 1 HFAF CC(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1cccc(C)c1 205050732 FZVCUTATXGHVOB-ROUUACIJSA-N 419.547 2.537 0 1 HFAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586939381 NPYXHGIFOWSVBV-ZDUSSCGKSA-N 409.471 2.567 0 1 HFAF Nc1cc2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c2cc1N 586944148 MGFUVSAIZMWNQO-UHFFFAOYSA-N 413.528 2.977 0 1 HFAF CCc1ccc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2c1 586956532 CGHUDJNPPBKJRC-UHFFFAOYSA-N 415.515 2.746 0 1 HFAF CCOC(=O)C(=O)C[C@]1(C(C)C)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962625934 DIIZPSONOASCQG-KBXCAEBGSA-N 417.380 2.558 0 1 HFAF Cc1ccc(CN2C[C@H](C)[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 1772577389 DEYHKEDGDQQMMT-LPHOPBHVSA-N 407.518 2.856 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(F)cc(F)c4)C3)n2)c1 1772606045 NHZKYNHPRSVLOR-UHFFFAOYSA-N 412.400 2.521 0 1 HFAF O=C(c1ccc(-c2ccc(F)cc2Cl)cc1)N1CCN(C(=O)C2(O)CC2)CC1 1857540920 KPYMGJDBFZANBT-UHFFFAOYSA-N 402.853 2.955 0 1 HFAF Cc1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)nc1 1857564310 JJNDWKKKSHQIMC-UHFFFAOYSA-N 406.515 2.985 0 1 HFAF O=C(O)[C@H]1[C@H]2CC[C@@H]([C@H]3C[C@@H]32)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)ncc1F 1857572246 GXRRJJRTIPTRDW-LOYQPRAQSA-N 411.412 2.877 0 1 HFAF CCOC(=O)C(=O)Nc1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1 1911576993 OUHRQYPZECEVRF-UHFFFAOYSA-N 413.411 2.779 0 1 HFAF COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 14437788 PXGBYNPVEFKJGA-LSDHHAIUSA-N 416.426 2.721 0 1 HFAF biogenic COc1cccc(CN2C(=O)c3ccc(C(=O)NCCN4CCCCC4)cc3C2=O)c1 28884919 CDWSAQISIFUDCN-UHFFFAOYSA-N 421.497 2.707 0 1 HFAF Nc1ncc(-c2ccc(S(=O)(=O)[C@@H]3CCOC3)cc2)nc1C(=O)Nc1ccccc1 71315835 WDPPNWOWAQHCOY-QGZVFWFLSA-N 424.482 2.541 0 1 HFAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CN4CCCC4)cc3)c2s1 73198216 XYOUATPERUTYHY-IBGZPJMESA-N 413.543 2.757 0 1 HFAF CC1=C(C(=O)NC2CC2)[C@H](c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1 139370755 BOTGMAUFBZFHHR-MRXNPFEDSA-N 411.853 2.869 0 1 HFAF O=C(NCc1ccc([S@](=O)c2cc(F)cc(F)c2)cn1)c1cnc2[nH]ncc2c1 223396989 DMNZDTNOIMQHKW-LJAQVGFWSA-N 413.409 2.728 0 1 HFAF CCOc1c(I)cc(S(=O)(=O)N(C)C)c2ccc(C)nc12 299833885 ANTWGWBTPMILKT-UHFFFAOYSA-N 420.272 2.797 0 1 HFAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438062 MWJYUYSBNPEELD-YDIMBITNSA-N 407.466 2.877 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(Cc1nc(=NC(=O)c4ccccc4)s[nH]1)[C@@H](C2)C3=O 587454205 VQPWWLFAWSLWMD-OYHNWAKOSA-N 421.478 2.970 0 1 HFAF CCOC(=O)[C@H](F)[C@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554732 JCROKKFFBUTTFO-FYINFDKHSA-N 418.373 2.557 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3c2cnc(O)c3C(N)=O)N1 587744953 DQCUAPWITPUMDH-HOGDKLEQSA-N 420.282 2.902 0 1 HFAF CC(C)=CCC/C(C)=C/CCn1cc(CC(C)(P(=O)(O)O)P(=O)(O)O)nn1 1857538441 SAUZAOHWBMALKN-NTEUORMPSA-N 421.371 2.975 0 1 HFAF CC=C(COc1ccc(C[C@]2(SC)C(=O)N(C)[C@H](SC)C(=O)N2C)cc1)OC 2356378537 NZWZHIXHRIDHJO-QUCCMNQESA-N 424.588 2.837 0 1 HFAF O[C@@H]1[C@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(-c2ccccc2)cn1 2356568921 GHELROMETDOKBO-WAPOTWQKSA-N 405.445 2.743 0 1 HFAF CCN1CCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3Cl)o2)CC1 3006077 UNSXWNNJPBXRMD-UHFFFAOYSA-N 410.923 2.826 0 3 HFAF COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4F)CC3)[nH]n2)cc1 6933939 GHVSDCZROVHSHC-UHFFFAOYSA-N 408.433 2.823 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1 61908813 XWHQXKFYWJWFBL-QGZVFWFLSA-N 418.437 2.556 0 3 HFAF CC(C)c1nnc(NC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1 4223105 UEJABVQMXBEYNT-XRGAULLZSA-N 402.520 2.968 0 1 HFAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@H]3C[C@@H]2OC(=O)c2cccc(C)c2)cc1 13830800 RBNLTZJFDWGQEM-ACRUOGEOSA-N 413.495 2.945 0 1 HFAF N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc12 14960732 OGVTZTLGWGTMLF-UHFFFAOYSA-N 419.850 2.693 0 1 HFAF COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C(=O)OC(C)C)C[C@H]3OC[C@@H]2N13 45375035 IEAPEJNJRBLHGQ-CWRNSKLLSA-N 406.479 2.506 0 1 HFAF COc1cc(-c2cn([C@H]3C[C@@H](C(F)(F)F)CNC3=O)nn2)ccc1-n1cnc(C)c1 84616252 YZMAMIUFIAQEJY-CJNGLKHVSA-N 420.395 2.687 0 1 HFAF CC(C)Oc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1cn(C)cn1)CC2 95559353 QGBWCWQKOWOFMK-UHFFFAOYSA-N 412.881 2.911 0 1 HFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95703262 DIIVGMLIUBILTK-FTRWYGJKSA-N 415.534 2.737 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccc(F)cc1)CC31CN(C(C)=O)C1 95795928 PJQLQVPINBQELJ-NRFANRHFSA-N 423.488 2.965 0 1 HFAF CC(C)(O)CNc1ncc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCC2)n1 101584803 JRNJLMMFPDHAJY-HKRSTSIWSA-N 414.550 2.596 0 1 HFAF CCOP(=O)(C[C@@H](O)Cn1cc(Cn2cnc3cc(C)c(C)cc32)nn1)OCC 103279888 HRJGSXFPVIILRB-KRWDZBQOSA-N 421.438 2.920 0 1 HFAF COc1ccc(Nc2ncc([C@@](C)(O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 113152066 AMLSTGMUISSLPX-QGZVFWFLSA-N 421.383 2.741 0 1 HFAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C(=O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118924626 DUHZPNGFRJKFOH-DCZNNHDUSA-N 422.562 2.628 0 1 HFAF CCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 169293583 ZJKRNAGZKRBGEB-FDGPYGQJSA-N 424.472 2.636 0 1 HFAF Cc1cc2c(-c3cncc(COC(=N)O)c3)cnc(NC3CCNCC3)c2nc1O 473124025 MUEIFQPTBPDFDJ-UHFFFAOYSA-N 408.462 2.879 0 1 HFAF COc1cc2c(cc1OC)[C@]1(C(=O)N(CCC(=O)O)c3ccccc31)N(C)[C@H](C)C2 962620408 HIKQMWMGFSXKJP-QKFKETGDSA-N 410.470 2.645 0 1 HFAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(N1)C(=O)N(Cl)c1ccccc12 962648300 ZLMGTPDUSMYDOG-DIFFPNOSSA-N 412.751 2.928 0 1 HFAF O=C1[C@@H](c2cccc(O)c2)Oc2ccc(O)cc2[C@@]12NCCc1nc3ccccn3c12 962984532 MYBAYTBWKPRDRC-QPPBQGQZSA-N 413.433 2.838 0 1 HFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@H](CO)[C@H]2Cc2ccnc(-c3ccccc3)n2)cc1 2356288970 NKXDZKQXSLQPAD-YCAMKHIRSA-N 419.525 2.842 0 1 HFAF COc1ccc(C(=O)NC[C@@H]2O[C@@H](Cc3cc(-c4ccccn4)on3)CC[C@@H]2O)cc1 2356321375 KGZDFXMWTKWUEP-CBQOVEMMSA-N 423.469 2.626 0 1 HFAF Cc1cc(CNC(=O)[C@H]2CCC[C@@H](NCc3ccc(F)cc3)CN(C)C(=O)C2)no1 2356697035 FUBNWBSOWVTHNO-PKOBYXMFSA-N 416.497 2.545 0 1 HFAF COC1=CC=C([C@]2(O)COc3cc(O)cc(O)c3C2=O)[C@H](OC)[C@@H]1CC=C(C)C 2356732602 ZSKWYAYSTFDBSF-JEWAVWJGSA-N 402.443 2.862 0 1 HFAF Fc1ccc2c(c1)nnn2C1CCN(Cc2nnnn2CCc2ccccc2)CC1 4375245 IFIMIYHYVWTQAX-UHFFFAOYSA-N 406.469 2.637 0 3 HFAF COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1ccc(Br)cc1 7551138 FAZNHDYPACBMGH-OAHLLOKOSA-N 411.252 2.827 0 3 HFAF Cc1ccc2c(c1)N(C(=O)N1CCN[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 13796247 PAVPTJRJTGQHGV-HNNXBMFYSA-N 411.506 2.870 0 1 HFAF O=C(O)c1ccc(CCN2C(=O)CCN2CC[C@@H](O)Cc2cccc(F)c2)cc1 28962095 XZXVFMOGPSLDSM-HXUWFJFHSA-N 400.450 2.509 0 1 HFAF CO[C@@H]1OC[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C 40391920 AQNSTZWJYAPYIK-LXTVHRRPSA-N 416.511 2.863 0 1 HFAF NC(=O)c1cnc(Nc2ccc(N3CC[C@@H](O)C3)cc2)nc1NCc1ccccc1 53276065 XPFHFGPSTXPYCX-GOSISDBHSA-N 404.474 2.502 0 1 HFAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccccc1 95676054 FRHMAPNXHVZDAK-VDZJLULYSA-N 417.412 2.800 0 1 HFAF CCN[C@@H]1C[C@@H]2CC[C@H](C1)N2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 100954289 SWPJUBIYMQUQPD-UBSAEIQESA-N 400.454 2.678 0 1 HFAF NCc1cnc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)s1 114346222 HTRVDWTYRAEJCW-UHFFFAOYSA-N 405.487 3.000 0 1 HFAF O=C(Nc1cn[nH]c1C(=O)Nc1ccc(CN2CCOCC2)cc1)c1ccccc1 199172215 BIYPZIWKRUSSNF-UHFFFAOYSA-N 405.458 2.747 0 1 HFAF O=S(=O)(Nc1ccccc1-c1nc2cncnc2[nH]1)c1ccc2c(c1)OCCO2 586950028 MWGZVVHMXLFNMV-UHFFFAOYSA-N 409.427 2.592 0 1 HFAF O=C(O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 587002890 PJFZDWVAFMUQEK-UHFFFAOYSA-N 416.231 2.992 0 1 HFAF CCOC(=O)[C@H](NC(C)=O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337105 NLIPZYFJEVUUHN-CBQOVEMMSA-N 415.417 2.717 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C1)[C@@H](C2)C3=O 587436668 TVXLNFWRHKQZHB-RXSFTSLZSA-N 403.431 2.666 0 1 HFAF CCOC(=O)C[C@@]1(c2nccn2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574491 BFMPGLLTKYRGFH-XMSQKQJNSA-N 408.410 2.936 0 1 HFAF COC(=O)C[C@]1(C(C)(OC)OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587790664 HFBVLSPZRRSQDO-QGHHPUGFSA-N 404.276 2.890 0 1 HFAF CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@@H](c2ccc(F)c(C(=O)O)c2)NC(=O)N1 653825261 SJWYJDDFSFWNTR-QGZVFWFLSA-N 409.377 2.667 0 1 HFAF C[C@H](CCCC(O)O)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@@H](O)CC[C@@]21C 2356503829 USCOGWNSMMJTRS-OQGGNBFZSA-N 410.595 2.675 0 1 HFAF CC(=O)OCC[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1 12466280 YMAAMKWDOQSQNU-LBPRGKRZSA-N 404.699 2.902 0 3 HFAF O=C(CCn1cccn1)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 61969808 DLDWYLLINYEYJC-HXUWFJFHSA-N 401.942 2.740 0 3 HFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1 198838372 QCTBMCHJYCJCJD-ROUUACIJSA-N 411.527 2.660 0 3 HFAF CCCN(C(=O)[C@H]1CC(=O)N(c2ccccc2[C@@H](C)CC)C1)[C@H]1CCS(=O)(=O)C1 8072755 XQTAISLGJCAZLA-BZSNNMDCSA-N 420.575 2.979 0 1 HFAF Cc1cc(O)cc(C)c1C[C@](C)(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 13735473 HNFYQADDOMSAPD-KOSHJBKYSA-N 411.546 2.523 0 1 HFAF COCCN1CC(=O)N2[C@@H](c3ccccc3C)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16032726 VXROPVGSQSWCFC-OFNKIYASSA-N 403.482 2.808 0 1 HFAF biogenic COCCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1 20564145 FQBPDFRBCJPHOB-UHFFFAOYSA-N 422.533 2.801 0 1 HFAF CCCN(C(=O)CC(=O)O)C1=C(C)C[C@@H](c2ccccc2)N(CCCCN)C1=O 28869608 LFJKKQPLVRUFPC-SFHVURJKSA-N 401.507 2.686 0 1 HFAF O=c1cc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cc[nH]1 66074311 ZCZUJISEAXOKOE-UHFFFAOYSA-N 400.442 2.960 0 1 HFAF Cc1nc(N)cc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 113151941 CPERNNJNUPJWKB-UHFFFAOYSA-N 405.871 2.593 0 1 HFAF NC(=O)c1nc(-c2ccccc2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12 113199741 HAVLDYOVNRFDQG-UHFFFAOYSA-N 400.438 2.954 0 1 HFAF Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5nnc(C)[nH]5)[nH]c4C)ccc3[nH]2)n1 115831933 YBCKQSGSJUZAFT-UHFFFAOYSA-N 417.433 2.581 0 1 HFAF CC[C@@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 169340751 CFZGSTSTXIPJMG-CYBMUJFWSA-N 409.533 2.816 0 1 HFAF CNS(=O)(=O)c1ccc(N2[C@@H](C)CC[C@H]2C)c(Nc2ncnc3[nH]ccc23)c1 204893080 DQZBVDVQCMDSIE-BETUJISGSA-N 400.508 2.987 0 1 HFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5ccnc5)CC4)nc3n2)C1)N1CCCC1 221255807 MVQOMOVWXKKZNN-MRXNPFEDSA-N 405.506 2.531 0 1 HFAF CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(c5ccncn5)CC4)ncn3)c2c1 225572709 YGQDYCPPBSZGKK-UHFFFAOYSA-N 416.489 2.924 0 1 HFAF CC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@H]12 238733806 JOWYYORWZXUMDV-IAFWTCKBSA-N 408.491 2.545 0 1 HFAF COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587396730 VXQWLRMYASIEBN-SZNDQCEHSA-N 404.463 2.711 0 1 HFAF CO[C@@H]1O[C@@H]2CC[C@@]13[C@@H](CC[C@@H]1[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)C[C@H](O)[C@@]13O)C2 2356443409 KVLUZGXMXYQHKD-MQQYWUJSSA-N 418.530 2.566 0 1 HFAF COC(=O)[C@H]1CCCCN1C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 11841250 HKYZZQFBRVKDIM-UTKZUKDTSA-N 406.910 2.866 0 1 HFAF COc1ccc2[nH]cc(C3=C(c4cc(OC)c(OC)c(OC)c4)C(=O)NC3=O)c2c1 13681650 DUTFDUUUIFMAED-UHFFFAOYSA-N 408.410 2.770 0 1 HFAF OCCOCCN1CCN(C2=Nc3cccc(F)c3Sc3ccccc32)CC1 13861675 LTBOUZNGCLFEBC-UHFFFAOYSA-N 401.507 2.995 0 1 HFAF COc1cc(O)c(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1O 15271513 GSDPDMPAMXKDMZ-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic,in-vitro COc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)nc(N)c2cc1OC 25963933 IKWCRLCFRBNCER-CMDGGOBGSA-N 419.485 2.591 0 1 HFAF O=C(O)[C@H](O)[C@@]1(O)C[C@@H](CCCCCCc2ccc(Cl)cc2Cl)OC1=O 27182840 PNJQZXASFKJZSG-XUWXXGDYSA-N 405.274 2.979 0 1 HFAF O=C(Nc1ccccc1)N[C@@H]1c2ccccc2-c2[nH]c(=O)c3nc(C(=O)O)cn3c21 28225429 JNNFYZHFHMBACE-MRXNPFEDSA-N 401.382 2.612 0 1 HFAF O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCC(O)CC3)c(F)cc2c1=O 29330744 DUMMQBUJXHKYPT-UHFFFAOYSA-N 400.381 2.928 0 1 HFAF Nc1ncnc2c1c(-c1cccc(F)c1)cn2-c1ccc(OCCNCCO)cc1 40913637 XEKYHSJZQJBCGD-UHFFFAOYSA-N 407.449 2.770 0 1 HFAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2F)n1 72123421 FVUJKLFPRPTFJK-UHFFFAOYSA-N 421.436 2.783 0 1 HFAF COc1cc(-c2cn([C@@H]3C[C@@H](C(F)(F)F)CNC3=O)nn2)ccc1-n1cnc(C)c1 84616251 YZMAMIUFIAQEJY-CZUORRHYSA-N 420.395 2.687 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95701395 UWAPHDQQEUDISK-STFNMACUSA-N 415.534 2.593 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1ccncc1)CC31CCN(C)CC1 95865084 YPGODTCJVZVKNV-HXUWFJFHSA-N 420.513 2.724 0 1 HFAF COc1ccc(NC(=O)N[C@H]2CC[C@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95903964 MKYNMSIXUUXHSG-HSALFYBXSA-N 419.522 2.564 0 1 HFAF CC(=O)c1ccc(NC(=O)[C@H]2CC[C@H](N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)CC2)cn1 101472760 FRKVFQUGLNMWQS-STBUDBJOSA-N 409.486 2.813 0 1 HFAF COc1ccc(/C=N/NC(=O)[C@@H](C)S(=O)(=O)c2cccc(Cl)c2)cc1OC 115595758 FCJOBNAZSQMESI-ZICWZVMQSA-N 410.879 2.670 0 1 HFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cnccn3)c2)c2cncnc21 169707917 DQKSTADLGZXHJG-UHFFFAOYSA-N 401.430 2.609 0 1 HFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1COc2ccccc21 209411249 RUWDHHHGUQTMCL-MOPGFXCFSA-N 413.905 2.582 0 1 HFAF CN(Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170349 RQPIXSDXBKFERS-UHFFFAOYSA-N 403.414 2.848 0 1 HFAF CCN(CC)c1ccc(-c2nn(-c3cc(O)nc(O)n3)c(=O)c3ccccc23)c(O)c1 587665474 QJMJETUVNUCFES-UHFFFAOYSA-N 419.441 2.806 0 1 HFAF COc1ccc2c(c1OC)C1(CCN(C(C)=O)CC1)N(C(=O)c1ccccc1N)CC2 963160030 UUFZCEOLUUNHHJ-UHFFFAOYSA-N 423.513 2.822 0 1 HFAF Cc1ccc(-c2cn(Cc3cccc(F)c3)nn2)cc1C(=O)NCCN1CCOCC1 1857577194 BJVSPNJYPBVOAP-UHFFFAOYSA-N 423.492 2.503 0 1 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cc3ccccc3s2)C1 61906876 VVLVKQDFAMMCJO-LJQANCHMSA-N 408.545 3.000 0 3 HFAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 772033 MJLUNOFPXDJLQO-PKOBYXMFSA-N 419.934 2.942 0 1 HFAF Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)[C@@H]4CCCO4)cc3C2)cc1 11843602 NFHNNPLXUOPCSY-FQEVSTJZSA-N 400.500 2.860 0 1 HFAF COC(=O)C1=CO[C@H](O)[C@@H]2[C@H]1Cc1nc(C(=O)O)cc3c4ccccc4n(c13)[C@@H]2C 13308278 LZGVQMDOYIHEME-NTWVKVDGSA-N 408.410 2.643 0 1 HFAF biogenic Cc1nnc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)s1 13815743 YOKLRIXJYHUWAI-UHFFFAOYSA-N 419.897 2.911 0 1 HFAF COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C(=O)O 14714621 ZATZIVUNUMYVES-UHFFFAOYSA-N 404.371 2.950 0 1 HFAF biogenic COc1ccc(/C=C/C(=O)N2CCN(C3=NC(=O)[C@H](c4ccccc4)O3)CC2)cc1 33986288 HMRCIWZWBCJPIT-ZRFOIIEFSA-N 405.454 2.507 0 1 HFAF COc1ccccc1-c1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] 71282440 FDJVVARZYUBISS-UHFFFAOYSA-N 418.194 2.796 0 1 HFAF CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2ccn(C)n2)c(=O)c1 71295845 FXUQPTPELRIKJU-KRWDZBQOSA-N 420.535 2.524 0 1 HFAF COC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1 72181465 HBAYELCLYQCKKQ-VQTJNVASSA-N 419.497 2.501 0 1 HFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@@H]3CCCO3)CC2)nc1)N1Cc2ccncc2C1 166910954 HPTPXIVIFYAUCL-NRFANRHFSA-N 419.485 2.819 0 1 HFAF CC(=O)N1CCC(Nc2nc3c(-c4cc5c([nH]4)CCNC5=O)cccc3nc2C)CC1 222388285 XQGPDQSRBACGPU-UHFFFAOYSA-N 418.501 2.642 0 1 HFAF Cc1ccc(OC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2nccn2)nc1 473162671 HDQFUKBINSUMPG-ZHALLVOQSA-N 404.474 2.746 0 1 HFAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587113722 SVKRMARSQATVIW-GOSISDBHSA-N 415.379 2.957 0 1 HFAF C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587168789 MINPONXGCWQNSB-CYBMUJFWSA-N 405.451 2.863 0 1 HFAF COc1cccc(CC(=O)N2CCN(c3cc(NCCN)c4ccccc4n3)CC2)c1 653838795 MZFIASXLHFFALS-UHFFFAOYSA-N 419.529 2.505 0 1 HFAF Cc1cc2ncc3c(n2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3 653886898 FSORVSJZIGTUBK-GIJMVEMTSA-N 403.408 2.628 0 1 HFAF COc1ccc(OC)c2oc(=O)c([C@]3(C)N[C@H](C(=O)O)Cc4cccc(F)c43)cc12 962896086 JAGSHZJMMCPCIF-NYHFZMIOSA-N 413.401 2.812 0 1 HFAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1c[nH]c(C(=O)NCCCN(C)C)c1 963610341 OWSOXYHFJLIQRB-NPMXOYFQSA-N 414.550 2.511 0 1 HFAF CCc1ccc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)nc1 1857556217 PCBSZKOSTVUCPM-SFHVURJKSA-N 409.412 2.843 0 1 HFAF C[C@H](Cn1ncc2c(Nc3cccc(O)c3)[nH]c(=NCCO)nc21)c1ccccc1 1857771384 AHATUIZODRKCIG-OAHLLOKOSA-N 404.474 2.905 0 1 HFAF CC(C)(C)C(=O)NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O 2356287938 SGUFEUIHQPGLSQ-RLLQIKCJSA-N 402.491 2.867 0 1 HFAF Cn1c(CO[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2F)nc2ccccc21 2356301823 GDZHPCLJXRUSKU-QFBILLFUSA-N 403.479 2.642 0 1 HFAF CC=C(C)C(=O)O[C@H]1[C@@H](OC(C)=O)CC(C(=O)O)=C[C@H]1OC(=O)CCCC(C)C 2356607662 ZAJWKUDYZYBDOY-SCTDSRPQSA-N 410.463 2.949 0 1 HFAF O=C(C1CC1)N1CCC(Oc2cccc(C(=O)N3CCCC[C@H]3CCO)c2)CC1 12710523 FRFVMRSRZJSUBC-IBGZPJMESA-N 400.519 2.844 0 3 HFAF COCCNC(=O)[C@H]1CCCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 61926760 ORXPTNMWQWMPOD-ZDUSSCGKSA-N 403.306 2.764 0 3 HFAF COC(=O)[C@@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1cccc(Cl)c1 96019074 BOYXDRMNJBFVSD-IBGZPJMESA-N 422.934 2.529 0 3 HFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 767201 SPIWZHUDETYEFH-RRPUWOKSSA-N 421.497 2.914 0 1 HFAF C[C@H]1CCCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 2464841 KMXZIXKNIVWQTD-KSSFIOAISA-N 417.531 2.621 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c2c1OC(C)(C)[C@H](O)C2 14658541 BTFYNLICVGZVFS-MRXNPFEDSA-N 400.383 2.660 0 1 HFAF biogenic C/C=C/c1ccc([C@H]2[C@@H](CO)N(Cc3cncnc3)C23CN(C(=O)CC2CC2)C3)cc1 95796470 CEWJYQYGXCECNS-ITEWXYQJSA-N 418.541 2.851 0 1 HFAF Cc1cccc(CCNC(=O)C2CCC(C/N=c3\c(N4CCCC4)c(O)c3=O)CC2)c1 102435611 XZWYNYPNINPTAZ-SZXQPVLSSA-N 423.557 2.603 0 1 HFAF CC[C@@](O)(c1cn(Cc2ccc3c(Cl)cc(C(N)=O)nc3c2)nn1)C(F)(F)F 114525276 ZHBUJBQRVBVCFP-MRXNPFEDSA-N 413.787 2.787 0 1 HFAF C[C@@H](c1ccc(Cl)c(Cl)c1)n1ncc2[nH]c(-n3cc(C(=O)O)cn3)nc(=O)c21 215505080 JRETUKHIQOMOCU-QMMMGPOBSA-N 419.228 2.920 0 1 HFAF CN1CCC[C@H]1COC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 299880364 MECQFCSTPKQXSF-GJZGRUSLSA-N 403.504 2.893 0 1 HFAF COc1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2n1 586941212 GIOXYDURKUPTIX-UHFFFAOYSA-N 411.487 2.664 0 1 HFAF O=C(Nc1nn[nH]n1)[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc21 621477590 OTBLSGSKWBSKGR-CYBMUJFWSA-N 402.336 2.601 0 1 HFAF CC[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)C[C@@H](C)C1=O 653791298 HDNMAEUEBQALMF-CJNGLKHVSA-N 411.424 2.528 0 1 HFAF COc1cc(NC(=O)C[C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc(OC)c1 963526986 PHFONZSTNHIJGC-JTSKRJEESA-N 414.458 2.561 0 1 HFAF COc1cc(OC(C)=O)c2c(c1)O[C@H](OC(C)=O)[C@@]1(Cc3cc4c(cc31)COC4)C2=O 1857561198 KJEFOELBVBFVNU-XZOQPEGZSA-N 424.405 2.609 0 1 HFAF O=C(NCc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(-c2ccco2)n1 2356846117 OKGOUGCOJJAEQX-VBSBHUPXSA-N 422.441 2.610 0 1 HFAF Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 3328104 DZKHDOUZCYVZMH-UHFFFAOYSA-N 420.560 2.999 0 3 HFAF Cc1ccc(COCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1 8680233 KDFQCZSWXZUAOF-UHFFFAOYSA-N 416.543 2.743 0 3 HFAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4049480 VMRNUWODOIFQFI-MJGOQNOKSA-N 406.841 2.696 0 1 HFAF Cn1c(=O)c2c(SCc3cccnc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O 4061658 VMTOGRYJUKQVGW-UHFFFAOYSA-N 409.446 2.521 0 1 HFAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccoc1 4211446 IVMXHRWYNFWPBO-JFIYKMOQSA-N 401.850 2.810 0 1 HFAF COCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 6875620 QFHIKSMUOIZZLO-RTBURBONSA-N 402.516 2.828 0 1 HFAF COC(=O)C1=CO[C@H](O)[C@@H]2[C@H](C)n3c4ccccc4c4cc(C(=O)O)nc(c43)C[C@@H]12 13308276 LZGVQMDOYIHEME-GEQQINRNSA-N 408.410 2.643 0 1 HFAF Cc1cc(O)c([C@@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 13756555 JMVUOXLBVAOZCN-GOSISDBHSA-N 415.471 2.730 0 1 HFAF Cc1cc(OCCN(C)C)c(C)c2c1CC[C@H]([C@H](C)C(=O)N1CCC(O)CC1)C2 25209122 VMKHOQWCZNURCW-HKUYNNGSSA-N 402.579 2.968 0 1 HFAF biogenic CN1C(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 26375526 LPIIMXJXFCNIFF-NFBKMPQASA-N 412.493 2.513 0 1 HFAF COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(Cc4ccccc4)CC3)[C@H]1CO2 26645403 VUTLJDGDPMZCOA-AUSIDOKSSA-N 423.513 2.633 0 1 HFAF CNC[C@@H]1CCN(c2c(F)cc3c(=O)c4c(O)nsc4n(C4CC4)c3c2OC)C1 34946454 YPROGILHCUOGGE-JTQLQIEISA-N 418.494 2.845 0 1 HFAF Nc1nc(-c2ccccc2)c2c(n1)-c1cc(NCCN3CCOCC3)ccc1C2=O 49071334 DSTDWPJEOBCICR-UHFFFAOYSA-N 401.470 2.681 0 1 HFAF O=C1CN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CCN1 84728805 SROGSSMJCJBIIB-UHFFFAOYSA-N 420.494 2.934 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)NC(C)C)CC1 95793730 ZZEAVOZRAKPOJP-GOSISDBHSA-N 400.523 2.607 0 1 HFAF C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ccc(F)cc12 96917696 PAQRKQUUKFOMSK-AWEZNQCLSA-N 401.463 2.842 0 1 HFAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cncnc2)c1 114353132 JGFQBBRDUAPPHV-CYBMUJFWSA-N 413.441 2.944 0 1 HFAF CCC(=O)O[C@H]1[C@@H]2CC[C@@H]3/C(C)=C/C[C@@H](O)C(C)(C)C(=O)[C@@H](O)C[C@]13C[C@]2(C)O 238755495 JLLRIQKRZIZIFW-ZDYXKICTSA-N 408.535 2.533 0 1 HFAF Cc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C(=O)O)cc1 299838570 QPZZXWJVCVTEHU-UHFFFAOYSA-N 414.468 2.803 0 1 HFAF COc1cncc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586941715 NFCWFEIIPRUCRZ-UHFFFAOYSA-N 411.487 2.664 0 1 HFAF O=C1C[C@@H](c2nc3nc(Br)c[nH]c-3n2)CN1Cc1ccc(F)cc1F 587148732 KVIDPZVEGDEVRN-SECBINFHSA-N 408.206 2.861 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2cc(I)ccc21 587386915 MRNYMHGATZAKSL-QGZVFWFLSA-N 420.206 2.995 0 1 HFAF COc1cc2c3c(c1)O[C@](c1ccccc1)([C@@H](C)NC(=O)CCC(=O)O)[C@@H](C2)C3=O 587429163 OBKYLVVMKQLLAX-ZZKQDXLVSA-N 409.438 2.708 0 1 HFAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435421 FUIAZQSCUOPRKB-SYJLOODJSA-N 415.486 2.782 0 1 HFAF O=C(O)c1ccc2c(c1)NC(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596767 RTWMXCIFVSWXIZ-VGSWGCGISA-N 403.346 2.900 0 1 HFAF CC[C@@]1(C)CC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 653730422 CCJPFEYZHFHOOS-IBGZPJMESA-N 411.424 2.529 0 1 HFAF CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(S(C)(=O)=O)cc2)cc1 13686077 WUAICMBTLZKROR-UHFFFAOYSA-N 411.531 2.910 0 1 HFAF O=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCC(C(=O)O)CC1 20462830 OVVBSWHJNJFLCV-OALUTQOASA-N 408.539 2.693 0 1 HFAF biogenic O=C(O)C[C@@H](NC(=O)[C@@H](OC(=O)Nc1ccccc1)C1CCCCC1)C(=O)CF 28330895 SJASOLMZHYYZOW-QAPCUYQASA-N 408.426 2.682 0 1 HFAF CN1CCN(Cc2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1 40976567 RSUPPQAYVGNFJL-UHFFFAOYSA-N 417.492 2.927 0 1 HFAF CCS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1 43074967 HQHPAFDVBBHPFX-WBMJQRKESA-N 409.433 2.914 0 1 HFAF Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(OCCN)c4)c3)cc12 45289396 VPBJFHMKMPCMNL-SFHVURJKSA-N 418.501 2.615 0 1 HFAF CNC[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95856167 NQJCYDIBEOZMBZ-QYWGDWMGSA-N 417.550 2.645 0 1 HFAF COc1cccc(OC)c1C(=O)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@H]2C1 116826332 NDYURLQMQKHWOP-HOTGVXAUSA-N 404.470 2.855 0 1 HFAF O=C(Nc1ccc(OC2CN(C(=O)[C@@H]3CCCCO3)C2)cc1)N1Cc2ccncc2C1 166844079 CBQGAIKGQCIJJA-NRFANRHFSA-N 422.485 2.788 0 1 HFAF Cn1cc(-c2cc3c(-c4cc(N5CCC[C@](C)(O)C5)ncn4)n[nH]c3cc2F)cn1 225573196 KUAHHXINOYXHGK-NRFANRHFSA-N 407.453 2.911 0 1 HFAF CN1CCN(c2ccc3nc(CCS(=O)(=O)c4ccc5c(c4)CCC5)[nH]c3c2)CC1 586922812 SSSOLVHYRDMEHK-UHFFFAOYSA-N 424.570 2.820 0 1 HFAF NS(=O)(=O)c1ccc(CCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1 586930068 OCMACUJKKMGWFI-UHFFFAOYSA-N 415.700 2.806 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc(CSc3nc(O)cc(CC)n3)[nH]c2c1 586966543 HYDGAVTXKGVKSG-UHFFFAOYSA-N 421.548 2.992 0 1 HFAF O=C(O)COCCOc1ccc2nc(-c3cn(-c4ccc(O)c(F)c4)nn3)ccc2c1 1772612409 XZNCQKCYPSGTBS-UHFFFAOYSA-N 424.388 2.807 0 1 HFAF CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCOCC5)c34)cnn2C)cc1 1772653769 WYILHTZOUQRBDV-UHFFFAOYSA-N 403.490 2.830 0 1 HFAF C[C@@H]1CCc2cc(F)cc3c(O)c(C(=O)NCc4ccc(N(C)C)nc4)c(=O)n1c23 1857596243 BQZVXCGNNHLFQS-GFCCVEGCSA-N 410.449 2.744 0 1 HFAF COc1cc(OC)c2c(c1)OC(=O)[C@H]1[C@@H]2[C@H]2c3c(OC)cc(OC)cc3OC(=O)[C@@H]12 2356637656 AJGYEZXSFZCVBW-FGYAAKKASA-N 412.394 2.672 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(CNc5c4ccc(OC)c5OC)[C@H]3C[C@@H]12 2356652320 WMTJYGDCEAUNSW-ZFLHVLRKSA-N 414.502 2.553 0 1 HFAF COc1ccc(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(CO)c1OC 1587307 UYVPKNMJIKNYPY-MRXNPFEDSA-N 401.459 2.705 0 1 HFAF biogenic N[C@H](COc1cncc(-c2ccc(S(N)(=O)=O)cc2)c1)Cc1c[nH]c2ccccc12 14957487 LWFDYVNMWHYICF-SFHVURJKSA-N 422.510 2.826 0 1 HFAF CCNC[C@H]1CCN(c2c(F)c(NC)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27524810 IWVJNYOIZBVCKG-LLVKDONJSA-N 420.460 2.790 0 1 HFAF COc1cccc(-c2cnc3c(NCc4ccc(S(N)(=O)=O)cc4)nccn23)c1 59083916 AZKVCNHKAWGBGL-UHFFFAOYSA-N 409.471 2.664 0 1 HFAF Cc1c(C(N)=O)c(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1 66259639 BKGRPPQRGSQIIQ-UHFFFAOYSA-N 404.348 2.944 0 1 HFAF COCCNC(=O)c1c(NC(=O)C23C[C@@H]4CC2C[C@@H](C4)C3)sc2c1CCOC2 84604307 YYIXFVUXOLEZEW-LSSCCRBESA-N 404.532 2.962 0 1 HFAF N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1 100773503 QLZXPKYWMKTROZ-WVZRYYJFSA-N 415.431 2.892 0 1 HFAF CC(C)COC(=O)c1ccc2c(c1)/C(=C\Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2 102883124 FOTACNUKABBYFV-LICLKQGHSA-N 415.471 2.552 0 1 HFAF CC1(C)c2cc(OCC(=O)NCCOCCO)ccc2C(=O)c2c1oc1ccccc21 116890046 ZHAQPKMKJDVPPH-UHFFFAOYSA-N 423.465 2.807 0 1 HFAF COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc2c1OCO2 141860188 IOHBEJVDQBRYNR-TZMCWYRMSA-N 407.426 2.938 0 1 HFAF CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(-c3ccc(F)cc3F)no2)CC1 147400924 NZLMFSBQOMUCIA-BJHJDKERSA-N 400.451 2.925 0 1 HFAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2 169326153 LSSWTKFACDPBRK-QGZVFWFLSA-N 407.877 2.891 0 1 HFAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC[C@@H](NS(C)(=O)=O)C1 201110271 YBVIWGWYBODKKU-CQIVLNHVSA-N 420.575 2.551 0 1 HFAF CCOc1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1OC 261106323 HNBZOKIPOIZAJQ-KBXCAEBGSA-N 400.479 2.739 0 1 HFAF COc1cc(Br)c2c3c1O[C@@H]1C4(CC[C@H]5[C@@H](C2)N(C)CC[C@]315)OCCO4 504595513 ZABOYUCAGYOXEK-BYNNNNKLSA-N 422.319 2.870 0 1 HFAF biogenic Cc1[nH]c2c(C)cc(Cl)cc2c1CCCN1C(=O)[C@@H]2[C@H](N=CN2C)N(C)C1=O 587626815 IBBFCSPVFMQNGA-ZWKOTPCHSA-N 401.898 2.933 0 1 HFAF Cc1cc(=O)oc2cc(NC(=O)CN3CCN(C(=O)OC(C)(C)C)CC3)ccc12 1772655897 SLDNXVAIBZNZAV-UHFFFAOYSA-N 401.463 2.593 0 1 HFAF C[C@@H]1CCCC=CC=C[C@H](O)C[C@H](O)[C@H](O)C=CC=C[C@@H](O)CC=CC=CC(=O)O1 2356716482 NRAXHZVAYZPXKQ-YSFPZDHXSA-N 418.530 2.663 0 1 HFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=N)[nH]c1[C@H]2CC(=O)Nc1ccccc1 2356817801 DNKSSQHESAKXIC-KOCIQDSWSA-N 415.559 3.000 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)c1cccc(F)c1 61902985 FWYLAJDGQWPULZ-SFHVURJKSA-N 410.854 2.589 0 3 HFAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2487287 FXRRAMIBNRDQRU-OXJNMPFZSA-N 419.566 2.854 0 1 HFAF O=C(NC1CCCC1)c1cc(Cl)c(Cl)c(S(=O)(=O)N2CCOCC2)c1 5126785 PASOOOYVEXVGSN-UHFFFAOYSA-N 407.319 2.687 0 1 HFAF COc1ccc(C[P@@](=O)(O)C[C@@H](O)CN[C@H](C)c2cccc(C(=O)O)c2)cc1 6494380 BNLKCYMEXMEKCJ-KDOFPFPSSA-N 407.403 2.876 0 1 HFAF CCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1 16052242 UAGYXJBYAFGRFR-QGZVFWFLSA-N 409.460 2.615 0 1 HFAF biogenic,in-vivo CC(C)(C)c1ccc(/C=C/NC(=O)N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc1 28251099 DQYKBGOBMGJYNT-AMNBBVENSA-N 417.531 2.770 0 1 HFAF COC(=O)Nc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1 40860052 BMRSKORHUNWKLU-UHFFFAOYSA-N 401.204 2.629 0 1 HFAF in-vitro Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc2ccccc2c1 40897783 WYJIQXFNDWNRSW-UHFFFAOYSA-N 421.353 2.673 0 1 HFAF O=C1N[C@](c2ccccc2)(C2CC2)C(=O)N1CN1CCN(CCc2ccccc2)CC1 72125879 WOOWCHPFBNOYMC-RUZDIDTESA-N 418.541 2.662 0 1 HFAF CS(=O)(=O)c1ccc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)cc1 114108855 IUMXRUHDRWWSNS-UHFFFAOYSA-N 424.457 2.893 0 1 HFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CN(C(=O)c5ncco5)C[C@@H]4C3)nc21 145090459 IOSGOHFTBLNTCF-CVEARBPZSA-N 421.501 2.945 0 1 HFAF CC(C)(C)OC(=O)[C@H]1[C@H](c2cccnc2)[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@]1(C)O 169301643 BRQQPZMKNJUDNH-MPWIWIEXSA-N 405.491 2.805 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 195115546 WMRSRBAGXHRVKS-SMOSDQRPSA-N 415.921 2.591 0 1 HFAF O=S(=O)(NCc1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc2c(c1)OCCO2 586941001 BFWPSZSPKXPTMW-UHFFFAOYSA-N 415.258 2.514 0 1 HFAF Cn1cc(-c2cccc(Br)c2-n2c3c(c4c2OC(=O)C4)CC(=O)O3)cn1 587935051 MCRQSTCXZLWRON-UHFFFAOYSA-N 414.215 2.563 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cc1Cc1ccccn1 653681029 GMSVMNSOQOGYKK-OALUTQOASA-N 400.486 2.962 0 1 HFAF O=C(NCc1ccncc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857574954 VPNPSZPSDXLPGB-UHFFFAOYSA-N 410.478 2.816 0 1 HFAF COc1cccc(-n2c(=O)nc(O)n(-c3ccc(Oc4ccccc4)cc3)c2=O)c1 1857579419 ZVEMQBZPRQIKHI-UHFFFAOYSA-N 403.394 2.890 0 1 HFAF COc1ccc(C(=O)Nc2ccc3nc(CN4CCN(C)CC4)n(C)c3c2)cc1OC 1857746608 IOVZZFMRJDOVSX-UHFFFAOYSA-N 423.517 2.590 0 1 HFAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@@H](NC(=O)C3CC3)[C@H]2c2ccccc2)cc1 2356289405 VFIXXVALOLNGDB-DPLHUUCSSA-N 408.498 2.928 0 1 HFAF O=C(N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@@H](O)[C@H]1O)c1nc2ccccc2s1 2356510986 UHLOHHMZZJPWKY-PBXWNFIWSA-N 423.416 2.718 0 1 HFAF Cc1ccc(CN2CCN(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1 4668144 GYZNMAHVKFBEAF-QGZVFWFLSA-N 409.486 2.881 0 3 HFAF COc1ccccc1N1CCN(C[C@@H]2CN=C3c4ccccc4N(C)C(=O)N32)CC1 3792464 WWUYCMFIAYLODE-KRWDZBQOSA-N 405.502 2.518 0 1 HFAF CC(=O)Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1 21289937 GDOUIZJWDQIYCH-UHFFFAOYSA-N 424.480 2.827 0 1 HFAF CC(C)NC(=O)N[C@@H]1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1 25189043 GSTOVJZDKDNOFY-RISCZKNCSA-N 414.384 2.592 0 1 HFAF biogenic CCNC(=O)NCCCN1CCn2cc(C(=O)O[C@H](C)C(C)(C)C)c(C)c2C1=O 28570978 YBCQLZSZBXSRIC-OAHLLOKOSA-N 406.527 2.553 0 1 HFAF O=C(NC[C@@H]1CCCO1)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(O)cc2)cs1 82193829 DYASALQZQATPSQ-IRXDYDNUSA-N 413.503 2.557 0 1 HFAF Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)COCc1ccccc1)CC3 82196062 XOAZRMNSHFWRJL-UHFFFAOYSA-N 418.453 2.623 0 1 HFAF Cn1c(Cc2nc(=O)cc(N3CCOCC3)[nH]2)nc2ccc(-c3ccccc3)cc21 84670730 JXUHACFZACOYNQ-UHFFFAOYSA-N 401.470 2.751 0 1 HFAF CN1C(=O)[C@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)[C@H]2C1=O 102901292 FIWCVNRQFZGNPV-APWZRJJASA-N 406.829 2.910 0 1 HFAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4cc(F)cc(F)c4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 136044823 WSDAGHKDWHBZQC-MUGJNUQGSA-N 424.451 2.569 0 1 HFAF C[C@H]1COc2c(N3CCC(=C(F)CN)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 138293724 IZSYAANKLSHRFE-JTQLQIEISA-N 405.401 2.575 0 1 HFAF CN1CCN(CCN2Cc3ccc(Nc4nccc(-c5ccccn5)n4)cc3C2)C1=O 144257788 KEMBTIJGPSQEPA-UHFFFAOYSA-N 415.501 2.965 0 1 HFAF O=C(Nc1ccc(C(=O)N2CCC[C@]3(CCNC3)C2)cc1)N1Cc2ccncc2C1 167304526 KTXVTUSFSTVBOP-HSZRJFAPSA-N 405.502 2.845 0 1 HFAF CCOC(=O)[C@@H](CCc1ccccc1)N1C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C 169360825 AKUCMKAPHCGRFV-BWUHRYBWSA-N 412.530 2.941 0 1 HFAF Cc1ccc2c(c1)[C@]1(C(=O)N2)c2c(O)nc(O)nc2Nc2[nH]nc(-c3ccccc3)c21 299871928 ZMMGTPYWJXLBFR-JOCHJYFZSA-N 412.409 2.930 0 1 HFAF COc1ccc(Cc2nc3ccc(Cl)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956997 OFBQIEBORAJPOO-UHFFFAOYSA-N 421.906 2.837 0 1 HFAF O=C1CSC[C@H](c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)N1 587041153 DFHGIUGOZFEKDN-OAHLLOKOSA-N 422.919 2.921 0 1 HFAF COCCN1C(=O)CC[C@H](c2nc3c(O)nc(O)nc3[nH]2)[C@H]1c1ccccc1Cl 587062202 FQTJLQWPLISSFC-XHDPSFHLSA-N 417.853 2.511 0 1 HFAF COc1cc(Cl)ccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587065993 CQVCHYIIRLWRBR-UHFFFAOYSA-N 407.879 2.913 0 1 HFAF NC(=O)NCCC[C@H](N)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587260468 XFVVFTZSNUWNLZ-ZETCQYMHSA-N 410.194 2.672 0 1 HFAF Nc1nc(Cl)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(N2CCOCC2)n1 587499893 NVITWKCWPJBSPT-MRXNPFEDSA-N 414.893 3.134 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)c(C)c2)NCCc2ccc(C(=O)N(C)C)cc21 962926280 AVEFGAVXSOARKB-VWLOTQADSA-N 422.525 2.917 0 1 HFAF O[C@H]1CCCCCCCN=C2N=c3c(c(C4CCOCC4)cn3CCCC1)=CN2 1772650204 YXLDQBFWFZDCOF-IBGZPJMESA-N 400.567 2.584 0 1 HFAF N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CO 1857558789 DQPDUJDTFYTAKL-UXHICEINSA-N 421.969 2.737 0 1 HFAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCO 4212828 QALXBRMWPAAHQM-ROUUACIJSA-N 408.495 2.835 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@H]2[C@@H](C(=O)NCc3cccnc3)[C@@H]3C=C[C@H]2C3)c1 12566046 LQBSLWBPQPYPCZ-QMKUDKLTSA-N 407.470 2.792 0 1 HFAF NS(=O)(=O)c1ccc2c(c1)[S@@](c1ccc(Cl)cc1Cl)=NS2(=O)=O 73164400 UHBOWPVNPODFRE-NRFANRHFSA-N 411.313 2.563 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)OCC(C)(C)N(C)C)cs1 82072382 QOCGSVMOLVFCMB-UHFFFAOYSA-N 405.520 2.822 0 1 HFAF Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)C)nc3C(=O)N4)cc12 96283386 SYFFQQLAHYKRMJ-UHFFFAOYSA-N 420.517 2.918 0 1 HFAF NC(=O)[C@H]1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CCC3)[nH]n2)n1 96285829 WKMYUHUMKWPSCQ-GOSISDBHSA-N 403.490 2.866 0 1 HFAF CCCCc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1cccc(-c2nnn[nH]2)c1 96907516 DSQLYAOTVSLUMZ-UHFFFAOYSA-N 420.473 2.985 0 1 HFAF O=C(Nc1cnn([C@@H](CO)c2ccccc2)c1)c1n[nH]c2cc(-c3cn[nH]c3)ccc12 169347461 KOYKWQIHXSRYBQ-FQEVSTJZSA-N 413.441 2.984 0 1 HFAF C[C@@H]1O[C@H]1c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 586917308 PNTYDLFWTKMAKJ-MGPLVRAMSA-N 416.420 2.994 0 1 HFAF COC(=O)c1ccnc2[nH]c([C@H](Cc3ccc(Br)cc3)NC(C)=O)nc12 586984092 HCPPZKCVJOYYOP-AWEZNQCLSA-N 417.263 2.927 0 1 HFAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ncc[nH]c-4n3)ccc2s1 587034382 TZYHMZXKGUJWPF-UHFFFAOYSA-N 411.443 2.851 0 1 HFAF COc1cc(/C=C2\C(=O)Nc3ccc(C)cc32)ccc1OCC(=O)N1CCOCC1 653867778 PEFQQJONZSMIFM-PDGQHHTCSA-N 408.454 2.734 0 1 HFAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1nnsc1Cl 963148857 OYUDWMAPAKCWQJ-VXNVDRBHSA-N 402.885 2.984 0 1 HFAF Cc1nc(=O)c2c(CO)nc(-c3c(-c4ccc(C(F)(F)F)cc4)n[nH]c3C)n2[nH]1 1772626663 QTDUMXRAJLFKOI-UHFFFAOYSA-N 404.352 2.603 0 1 HFAF O=C(NCc1cccnc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857546743 XRHRYMDGMUOELV-UHFFFAOYSA-N 410.478 2.816 0 1 HFAF COC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1)C(C)C 1857563146 MEPWQULMWNZPTQ-LEWJYISDSA-N 421.497 2.823 0 1 HFAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@H](OCc3nc4ccc(F)cc4[nH]3)C2)cc1 2356299226 CBSVLFDVTHSIKX-QFBILLFUSA-N 421.469 2.845 0 1 HFAF COc1ccc(C(=O)NC[C@@H]2O[C@@H](Cc3cc(-c4ccccn4)on3)CC[C@H]2O)cc1 2356321377 KGZDFXMWTKWUEP-UZKOGDIHSA-N 423.469 2.626 0 1 HFAF COCC[C@H]1CCCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1 12578578 FXRABYUGBARJNR-MRXNPFEDSA-N 411.462 2.866 0 3 HFAF CC[C@@H]1CN(CC(=O)NCc2n[nH]c3c2CCCCC3)Cc2cc(OC)ccc2O1 11784202 DQRONYYCYYPDPI-QGZVFWFLSA-N 412.534 2.977 0 1 HFAF N[C@H](NCCc1ccc(I)cc1)SCCCc1c[nH]cn1 19332868 UWFACTDPNOOPFV-OAHLLOKOSA-N 416.332 2.755 0 1 HFAF in-vitro COc1cc(N)c(Cl)cc1C(=O)N(C)C[C@H]1CN(Cc2ccccc2)CCO1 29209603 RISSSHCLJOOXJS-INIZCTEOSA-N 403.910 2.904 0 1 HFAF Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2ncnc(N3CCOCC3)c12 34858452 ZTZORSHCYWWBID-UHFFFAOYSA-N 412.471 2.860 0 1 HFAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccccc3F)n2)C1 82152260 IYMCADNOVXTNCH-OAHLLOKOSA-N 411.481 2.611 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CC[C@@H]3[C@@H](CN3Cc3cc(F)ccc3F)O2)cc1 95869415 DMUZJZDRZJZDJR-IOMROCGXSA-N 422.497 2.984 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1CC1CCCCC1 100140613 SAPQXNKXYZXGIH-XRZNFWPMSA-N 400.519 2.598 0 1 HFAF COc1cc([C@H]2[C@H](C(C)=O)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 110650277 RKRNGPWPXQMAQD-SFTDATJTSA-N 406.438 2.782 0 1 HFAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@H]1[C@@H](OC(C)=O)C[C@@]1(O)C(C)(C)CCC(=O)[C@]21C 222165410 WRVBJIVZZAJHJM-PQIIFOIOSA-N 418.486 2.787 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299877946 IDBFGBFDCKGSEX-ILZDJORESA-N 411.458 2.555 0 1 HFAF NS(=O)(=O)c1ccc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2c1 587081601 CZEMJGZZQVKJNC-UHFFFAOYSA-N 403.851 2.764 0 1 HFAF COc1ccc(C[C@]2(C(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962659080 FLGZSUCIXYMSON-BJKOFHAPSA-N 420.465 2.865 0 1 HFAF CC(=O)O[C@@H]1O[C@@H]2C[C@H](C)[C@@]3(C[C@H](O)c4ccoc4)C(=O)OC[C@]24[C@@H]3CCC[C@@H]14 2356584387 CPBFRRWHJIEUDX-GOTLODNNSA-N 404.459 2.977 0 1 HFAF CCCNC(=O)c1csc(NC(=O)c2ccc3[nH]c4c(c3c2)[C@@H](C)CNC4=O)n1 28902392 LZBQQQTVRKBMOH-JTQLQIEISA-N 411.487 2.863 0 1 HFAF COc1ccc2[nH]cc(C3=C(n4cc(CCN)c5ccccc54)C(=O)NC3=O)c2c1 29125539 ZOPNLXKIJMHULL-UHFFFAOYSA-N 400.438 2.657 0 1 HFAF NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccccc2)n1 40567633 XKLNZLFHJUGPKG-SFHVURJKSA-N 408.458 2.877 0 1 HFAF O=C(NN1CCOC1=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1 40764299 XILOMAQOLRIGKI-UHFFFAOYSA-N 419.846 2.751 0 1 HFAF Cn1cc(-c2cnn3c(N)c(Br)c(C[C@H]4CCC[C@@H](N)C4)nc23)cn1 66111833 WFPIRVVONIIHDU-CMPLNLGQSA-N 404.316 2.535 0 1 HFAF COc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(c(OC)c32)OCO4)cc2c1OCO2 73196841 DLKHGYCKOWOIKO-OAHLLOKOSA-N 411.366 2.530 0 1 HFAF CC(C)n1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205100 WKBJVKGZGOKWSK-SFHVURJKSA-N 406.486 2.945 0 1 HFAF Cc1ncccc1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1 117325359 XQFFEELKXUEKNR-UHFFFAOYSA-N 409.515 2.662 0 1 HFAF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@@]12O 118937533 WPPUBSWJDJKYDK-VYXIFGSMSA-N 418.530 2.756 0 1 HFAF N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)O)cc1 141676228 CMMMWMFAXFZSRT-UHFFFAOYSA-N 405.374 2.541 0 1 HFAF CN1CCN2c3c(cccc31)[C@@H]1CN(CCCN3C(=O)[C@H]4CCCC[C@H]4C3=O)CC[C@@H]12 169309788 VDIYIRDGLOQARY-WOZUAGRISA-N 422.573 2.680 0 1 HFAF O=c1n(CCCN2CCN(Cc3ccccc3)CC2)c(O)c2n1Cc1ccccc1C2 169718915 HDWPIZDZENXVSZ-UHFFFAOYSA-N 418.541 2.516 0 1 HFAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2C[C@@H]3C[C@H]3C2)cc1F 216261296 ZZNMGCWAHOLZDT-HUUCEWRRSA-N 408.495 2.808 0 1 HFAF C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC(C)=O 238772971 ARFUXJRPQGUSMR-VOTSOKGWSA-N 416.382 2.633 0 1 HFAF Cc1nc2onc(-c3ccccc3)c2c(=O)n1-c1ccc(N2CCOCC2=O)cc1 299856660 DBQWYNWOCQYPSJ-UHFFFAOYSA-N 402.410 2.712 0 1 HFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299882633 QBTGJOMGYFJDDN-ONTIZHBOSA-N 421.497 2.962 0 1 HFAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(C)C 586932229 CJLOUSYBJHPOHF-MRXNPFEDSA-N 401.554 2.773 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)cc(C)c3[nH]2)[C@H](C)O)cc1 586939529 VSSNNFIXQSJCFT-APPDUMDISA-N 409.895 2.934 0 1 HFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(Br)cc2[nH]1 587227835 ZYJDZFUXWQUUOF-UHFFFAOYSA-N 417.263 2.868 0 1 HFAF CCN(CC)C(=O)CN1C(=O)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21 587434751 ARZJQMFPPPRUPN-MZNJEOGPSA-N 420.465 2.553 0 1 HFAF CCOC(=O)c1cn(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nn1 587756727 FEVHCKKUIXTIKL-DYZYQPBXSA-N 411.275 2.806 0 1 HFAF Cc1ccc(CN2C[C@@H](C)[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)s1 1772624692 UDGAOQCWPFCSNL-DYVFJYSZSA-N 413.547 2.917 0 1 HFAF NC(=O)c1cccc(CN2CCC(NC(=O)c3ccc(Cl)nc3Cl)CC2)c1 1772639729 LNPGCFPOZPWUAQ-UHFFFAOYSA-N 407.301 2.882 0 1 HFAF O=C(NCc1ncccc1Cl)c1coc(CCNCCc2nc3ccccc3[nH]2)n1 1857556753 SKSNAUPVYZVREK-UHFFFAOYSA-N 424.892 2.904 0 1 HFAF O=C1NCCN(Cc2ccc(Cl)c(F)c2)[C@@H]1CC(=O)N1CCc2ccccc2C1 13596882 HWFHPQVIWONCQL-HXUWFJFHSA-N 415.896 2.755 0 3 HFAF COc1cc(OC)cc(C(=O)NCC2CCN(C(=O)C(=O)c3cccs3)CC2)c1 199720825 XCRWSWBMHRIAJC-UHFFFAOYSA-N 416.499 2.617 0 3 HFAF COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@]3(COC(C)(C)O3)[C@@H]2CO)ccc1O 14951372 QWYGPZXAVNUXNJ-XORNHQRDSA-N 416.470 2.933 0 1 HFAF COc1cc(C2=NN(C(C)=O)[C@@H](c3cccc(OC)c3OC)O2)cc(OC)c1OC 40575385 JQLZUCLWXMIAGB-OAQYLSRUSA-N 416.430 2.969 0 1 HFAF COc1ccc([C@@H]2[C@H]3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1OC 72181899 FDXCBZIOKCKLEP-VBKZILBWSA-N 413.499 2.898 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccco3)n2)CC1 82142430 ZVZLJJQEIUBEFE-UHFFFAOYSA-N 411.506 2.810 0 1 HFAF C[C@@H]1CNc2c(NCc3cc4ccccc4o3)c(=O)n(Cc3ccncc3)c(=O)n21 82211332 WSZPNOOKMRCUBC-CQSZACIVSA-N 403.442 2.798 0 1 HFAF COc1ccc2c(CS(=O)(=O)c3nc4ccccc4[nH]3)cc(=O)oc2c1OC 84670142 MSMQYERGVOSCLV-UHFFFAOYSA-N 400.412 2.660 0 1 HFAF COC1=C(c2ccc(C)cc2)C(=O)O[C@H]1[C@@H](O)c1ccc(N2CCOCC2)c(F)c1 95595337 KNYCVSBYWCZZDH-UNMCSNQZSA-N 413.445 2.987 0 1 HFAF O=C(c1ccc(C(=O)N2CC[C@H](N3CCCC3)C2)cc1)N1CCC(N2CCCC2)CC1 96284351 WJQHQKIHBYLYIP-QHCPKHFHSA-N 424.589 2.697 0 1 HFAF CN(C)CCN(CCN(C)C)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 103301254 KSCPEGLBJYAZJV-UHFFFAOYSA-N 410.562 2.520 0 1 HFAF Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5cnn(C)c5)[nH]c4C)ccc3[nH]2)n1 115831590 SOASGAGUGIEPTL-UHFFFAOYSA-N 416.445 2.888 0 1 HFAF CNC(=O)c1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 116253438 UMLXGVVBPHXNCX-DEOSSOPVSA-N 412.449 2.772 0 1 HFAF Cn1cc(-c2cc(OCC(N)=O)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 142076852 MUNDNRROFYNKFQ-LJQANCHMSA-N 403.360 2.730 0 1 HFAF NS(=O)(=O)c1ccc2nc(-n3cc(C=O)c(-c4ccc(F)cc4)n3)sc2c1 299822289 NGSRUBNPADDFMF-UHFFFAOYSA-N 402.432 2.748 0 1 HFAF O=C(NC1CC1)c1cn2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)cc2n1 299825007 UMKOVSHNGVKVEV-UHFFFAOYSA-N 402.458 2.606 0 1 HFAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1 586929892 CJQZESIBBYFYNE-UHFFFAOYSA-N 409.489 2.507 0 1 HFAF CCCOc1cccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587778498 LJMOTRJHVHYBPZ-UHFFFAOYSA-N 415.515 2.963 0 1 HFAF O=C(O)[C@H]1[C@H](c2nc3cc(Br)c(Br)cc3[nH]2)[C@H]1C(=O)O 587971190 VXHMKZYLHBEEOQ-PSVAKVPMSA-N 404.014 2.587 0 1 HFAF COCCc1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1 1772601254 NGMPFKQGDMFVIU-LJQANCHMSA-N 410.449 2.517 0 1 HFAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1 4205435 ACJAGOOECCNMRR-CTNGQTDRSA-N 413.905 2.880 0 1 HFAF O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 4239115 IWQWULDHCYTZAJ-UHFFFAOYSA-N 423.473 2.939 0 1 HFAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4(C)CC4)c3c2F)C1 5843479 IPQMSQPETCRJAK-GFCCVEGCSA-N 405.445 2.923 0 1 HFAF COc1cc([C@H]2c3cc4c(c(O)c3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC 13783850 HLBPOYVRLSXWJJ-CNOZUTPLSA-N 414.410 2.624 0 1 HFAF COc1ccc2c(c1)c(CCN1CCOCC1)cn2S(=O)(=O)c1ccccc1 13864758 BNEKZVNOMCFDII-UHFFFAOYSA-N 400.500 2.762 0 1 HFAF CN(C)C[C@](C)(O)c1ccc2c(c1)CN(C(=O)Cc1c(F)ccc(F)c1F)CCO2 14988143 NPUAALDVZONNJW-QFIPXVFZSA-N 422.447 2.837 0 1 HFAF COC(=O)c1cc([C@H](O)CN[C@@H](C)CCc2ccc3c(c2)OCO3)ccc1OC 26994185 PVRHUQYRYRENEG-KBXCAEBGSA-N 401.459 2.855 0 1 HFAF Nc1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1 27713290 FHCGDVCJIXAEFB-UHFFFAOYSA-N 403.552 2.574 0 1 HFAF CC(C)Oc1ccc([C@@H](c2cccnc2)N2CCC(NS(C)(=O)=O)CC2)cc1 72185526 TYXQZIDTPIFHHM-NRFANRHFSA-N 403.548 2.972 0 1 HFAF CO[C@H]1CCC[C@H]([C@H](C)Nc2nc(N3CCN(c4ncccn4)CC3)ncc2C)C1 82204146 PLLKQQJEOGRAGV-FHWLQOOXSA-N 411.554 2.907 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C)C[C@H]1C 95693923 AADVJQLQUVDEBP-GQIGUUNPSA-N 420.554 2.652 0 1 HFAF CN1C(=O)[C@]2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12 103253362 PXWMFIUSWQAUPD-MDKPJZGXSA-N 415.852 2.926 0 1 HFAF C[C@@H](NC(=O)C1CCC(C/N=c2/c(N3CCCC3)c(O)c2=O)CC1)c1ccccc1 103533643 QUBYVLYMULHSKY-LKFCVUQOSA-N 409.530 2.813 0 1 HFAF Cc1nc(-c2cnn(C)c2-c2cnc(C(F)(F)F)cn2)c2c(N3CCC3)ncnn12 169697394 MKPILKXBOSNYCA-UHFFFAOYSA-N 415.383 2.519 0 1 HFAF Cc1ccn(C2(c3nc4nc(N5CCC[C@@H](C(=O)N6CCCC6)C5)ccc4[nH]3)CC2)n1 221404395 RYICBIAMOWRGCU-QGZVFWFLSA-N 419.533 2.839 0 1 HFAF O=C(O)C1=C2CCCN2C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347364 PFRCGGXIEJTICO-CVDCTZTESA-N 423.396 2.994 0 1 HFAF COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587390025 FIKYKFVPZUHYOD-HSZRJFAPSA-N 422.437 2.600 0 1 HFAF O=c1oc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1F 653834996 YHSDMASBNUJWHF-UHFFFAOYSA-N 401.106 2.827 0 1 HFAF NS(=O)(=O)c1ccc2c(c1)[C@]1(CCC2)c2c(Cl)ccc3c2CCN1[C@@H]3C(=O)O 962577096 VPFMUMSNICIWOJ-AZUAARDMSA-N 418.902 2.565 0 1 HFAF CCOc1ccc(-c2nc(C(=N)NO)c3nc(O)n(-c4ccccc4OC)c3n2)cc1 1857576489 KATIPPFBJHLCIT-UHFFFAOYSA-N 420.429 2.900 0 1 HFAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@@H](c2ccccc2)[C@H]1NC(=O)C1CC1 2356298208 BQUGNFVHJMNPGW-IMSXRSKXSA-N 407.514 2.989 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2[C@H](O)[C@@H](O)CCC(=O)O 2356368190 JHBLUEHIRYMJOU-MYADOWIQSA-N 424.578 2.564 0 1 HFAF COC[C@@H]1CCCN1C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(C)=O)[C@H](C)[C@@H]2[C@H]1O 2356424528 QXHCJQYQGNJXCN-BWWICJRNSA-N 408.583 2.588 0 1 HFAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CCN2CCN(c3ccccc3)CC2)CC[C@H]1O 2356732126 YWTKVIWZJRZBHM-YTFSRNRJSA-N 409.530 2.746 0 1 HFAF COc1cc(NC(=O)c2ccc(C)cc2)c(OC)cc1NC(=O)CN1CCOCC1 20109287 KNLMELPWDYZSLU-UHFFFAOYSA-N 413.474 2.535 0 3 HFAF Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)CC(C)C)C4)nc2-3)c1 103949250 PMEPLVYJRQFOBL-KRWDZBQOSA-N 422.533 2.883 0 3 HFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c21 2927888 QVCFPVSCEHPVCK-UHFFFAOYSA-N 401.326 2.779 0 1 HFAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)Cc1c(C)noc1C)CC2 28007294 HYSUOMNBFBKMBU-UHFFFAOYSA-N 401.507 2.758 0 1 HFAF COC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(CCC(=O)O)C3=O)o2)ccc1O 29045907 QTTGEGQCSCMHOQ-DHDCSXOGSA-N 417.395 2.950 0 1 HFAF CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1 40394034 ZTJPOOVFDHPWLH-HNNXBMFYSA-N 409.458 2.902 0 1 HFAF NC1=N[C@](CF)(c2cccc(NC(=O)c3ccc(Br)cn3)c2)COC1 113658536 GWTUALKYCOKUGL-KRWDZBQOSA-N 407.243 2.649 0 1 HFAF COC(=O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](C[C@@H]1C=C2OCOC2=CC1)C(=O)OC 169369195 QDUBPFJNGXKXDZ-PMPSAXMXSA-N 416.426 2.718 0 1 HFAF Cc1ccc(C)c(C(=O)[C@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1 169687183 VLKYCYREEVDMMP-LEWJYISDSA-N 416.481 2.937 0 1 HFAF COC(=O)[C@@]12CO[C@@H](O)[C@]3(CC[C@@H]1OC(C)=O)[C@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@@H]23 238786974 FPDAFBQOLXOEHH-LDTTYCEYSA-N 418.486 2.802 0 1 HFAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3c(O)nc(N)nc3[nH]1)N2 587030172 AJJYHJSILVKHLN-UDGZVJEDSA-N 403.493 2.768 0 1 HFAF CCOC(=O)CC1(CC(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594364 GYPGBOJVYSGMBF-LJQANCHMSA-N 414.410 2.999 0 1 HFAF COC(=O)[C@H](C)n1cccc1[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962675453 XAWPGPGAIUNMFM-FKHUDQKESA-N 407.470 2.958 0 1 HFAF Cc1c(NC(=O)c2cc(CNCC(N)=O)cn3cnnc23)cccc1-c1ccccc1 1857551087 XQAKDMAFTQRFBH-UHFFFAOYSA-N 414.469 2.532 0 1 HFAF Cc1ccc(S(=O)(=O)N2C[C@H](F)[C@H](OCc3nc4ccccc4n3C)C2)cc1 2356321446 NWENTIMDVUFLFI-QFBILLFUSA-N 403.479 2.810 0 1 HFAF Cc1cc(CNC(=O)[C@H]2CCC[C@H](NCc3ccc(F)cc3)CN(C)C(=O)C2)no1 2356697033 FUBNWBSOWVTHNO-HKUYNNGSSA-N 416.497 2.545 0 1 HFAF COc1ccc(N2C(=S)N(CC3CCCCC3)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1 2356857683 SLOJDIWAROQOBE-MDMHHNQBSA-N 416.543 2.726 0 1 HFAF C[C@@H]1CCCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 2464843 KMXZIXKNIVWQTD-KDOFPFPSSA-N 417.531 2.621 0 1 HFAF O=C1C[C@@]2(N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12 13601464 ANCHUWWVKDVDHT-SFHVURJKSA-N 421.197 2.625 0 1 HFAF O=C(O)CC[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCCC2)C1 27214285 WITBTSHLHFEVQI-QGZVFWFLSA-N 421.925 2.991 0 1 HFAF Nc1nc(OC2CCN(c3cc(Oc4ccccc4F)ncn3)CC2)ncc1F 49109691 ITFBUKUWLRQVQH-UHFFFAOYSA-N 400.389 2.967 0 1 HFAF O=C(O)C[C@@H](NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccccc1F 58512009 AIVWIPWXQBLMLY-LJQANCHMSA-N 413.449 2.522 0 1 HFAF Cc1ncsc1CCn1c(=O)c(NCc2ccsc2)c2n(c1=O)[C@@H](C)CN2 82210894 KZEWUAPITKEKKU-NSHDSACASA-N 403.533 2.678 0 1 HFAF CCOc1ccc(CNc2c3n(c(=O)n(CCOC)c2=O)[C@@H]2CCCC[C@H]2N3)cc1 105236915 ASPMLZMXKCTTEO-QZTJIDSGSA-N 414.506 2.576 0 1 HFAF O=C(O)CCc1ccc2c(=O)c3c(sc4c(=O)c5ccccc5c(=O)c43)c(=O)c2c1 147759382 LXKFVYHZECOACS-UHFFFAOYSA-N 416.410 2.695 0 1 HFAF COc1cccc(C2=NCC(=O)N3CCc4c(cccc4N4CCOCC4)C3=C2)c1 149182661 IWHFCYRFOMASRN-UHFFFAOYSA-N 403.482 2.760 0 1 HFAF O=C1Nc2ccc3ncccc3c2/C1=C\Nc1ccc(N2CCN(CCO)CC2)cc1 206837832 XYYBFMZFLRBOMF-CAPFRKAQSA-N 415.497 2.754 0 1 HFAF CC(=O)O[C@@H]1[C@H]2O[C@H]3N4CCO[C@H]4[C@]4(C)CCC[C@]3([C@H]14)[C@@H]1C[C@@H]3CC[C@]21C[C@]3(C)O 255287872 ZVGHBOHWOUTHNI-UXEFBJKRSA-N 417.546 2.679 0 1 HFAF O=C1NCc2cccc(Nc3nc(N[C@H]4CC[C@H](O)CC4)ncc3Br)c21 299855732 FXBMSOUCVOGAEP-HAQNSBGRSA-N 418.295 2.942 0 1 HFAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3c(O)ncnc3[nH]2)ccc1Cl 586962864 BPODJTWPUAYNBE-UHFFFAOYSA-N 415.866 2.843 0 1 HFAF O=C(O)c1nn(Cc2nc3cc(F)c(F)c(F)c3[nH]2)cc1I 587186196 UIYNCACALDHBIX-UHFFFAOYSA-N 422.104 2.528 0 1 HFAF Brc1cc2nc(-c3nccnc3I)[nH]c2cn1 587186835 WHXZNRAHTLCXSP-UHFFFAOYSA-N 401.993 2.782 0 1 HFAF COC(=O)CC[C@]1(C(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349459 IMGNVPONTFNBGW-RXVVDRJESA-N 402.374 2.755 0 1 HFAF CC(=O)c1c(CCN2C(=O)c3ccccc3C2=O)[nH]c2ccc(S(C)(=O)=O)cc12 587650871 GHCMWMFFFDZOKS-UHFFFAOYSA-N 410.451 2.613 0 1 HFAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ncc(F)c(N2CCOCC2)n1 587657951 DZHBVYKSRNJXIS-UHFFFAOYSA-N 421.407 2.958 0 1 HFAF O=C(N[C@H]1CCCC[C@@H]1O)c1nn(Cc2ccc(-n3cccn3)cc2)c2cccnc12 653787426 LZSDKRWJHHWPBL-ICSRJNTNSA-N 416.485 2.699 0 1 HFAF C[C@@H](CNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1N)C(=O)O 1772590356 FBFLDVXVHNHLAA-VIFPVBQESA-N 417.368 2.682 0 1 HFAF O=c1c(CO)c(-c2ccc(N3C[C@@H](O)C(F)(F)C3)cc2)[nH]c2cc(F)cc(F)c12 1772646026 HLOPRBLQJJPEJY-MRXNPFEDSA-N 408.351 2.782 0 1 HFAF NS(=O)(=O)c1cc(C(=O)N2CCOCC2)c(Sc2ccccc2)cc1Cl 1857614233 KCHKZYKQHJUTFV-UHFFFAOYSA-N 412.920 2.611 0 1 HFAF COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1C 1857765693 RCQWYHXWMACQHH-UHFFFAOYSA-N 422.466 2.874 0 1 HFAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCOCC2)c1 2356747407 POZQLLWBYIXIPJ-LMMKCTJWSA-N 404.580 2.573 0 1 HFAF CCCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 5100508 DDGJTKYWFCYWPO-MUDKKEKZSA-N 407.463 2.810 0 1 HFAF COc1cc(C(=O)O)c(O)cc1NC(=O)NC(=O)c1cc(F)c(F)cc1Cl 13673977 JPQDKFAREPPTSY-UHFFFAOYSA-N 400.721 2.993 0 1 HFAF COc1cccc2nc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)ccc12 14176014 UBUUUZBAHWIPGZ-INIZCTEOSA-N 417.465 2.799 0 1 HFAF CCOc1ccc(Cc2cc([C@]3(C)O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45315570 GLURLYOHPZNJHO-ITBHCLRTSA-N 422.905 2.630 0 1 HFAF CCOC(=O)Cc1nc2nc(N3CCC(Cc4ccccc4)CC3)ccc2[nH]c1=O 58991905 KWEPKIIERKTNKY-UHFFFAOYSA-N 406.486 2.883 0 1 HFAF CC(=O)N(C)[C@H]1CCN(C(=O)Nc2ccc(N3CC[C@@H](N4CCC[C@@H]4C)C3)cc2)C1 59260596 QIACIVDGXFNLRA-BULFRSBZSA-N 413.566 2.834 0 1 HFAF Brc1cnn2cc(-c3ccc(OCCN4CCOCC4)cc3)cnc12 64527297 OQEOCGBTWFOYHC-UHFFFAOYSA-N 403.280 2.870 0 1 HFAF CN[C@@H]1CCc2ccc(CNS(=O)(=O)c3ccn(C)n3)cc2[C@@H]1Cc1ccccc1 88260880 ZMJOEAQRUQLBHK-FCHUYYIVSA-N 424.570 2.759 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C)C[C@H]1C 95693938 AADVJQLQUVDEBP-GUXCAODWSA-N 420.554 2.652 0 1 HFAF COc1ccc(CNC(=O)c2c(C)[n+]([O-])c3cc(Cl)c(Cl)cc3[n+]2[O-])cc1 102020150 FBUWCHNSJGESPS-UHFFFAOYSA-N 408.241 2.660 0 1 HFAF O=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)N1CC(O)C1 149873492 UXRKNEYUOTUZCU-UHFFFAOYSA-N 406.467 2.683 0 1 HFAF COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1 169312496 IKXGXIHBHZAPHF-UHFFFAOYSA-N 409.450 2.619 0 1 HFAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586951458 OLYSYWAEZRAJNJ-UHFFFAOYSA-N 412.806 2.780 0 1 HFAF Cc1c(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029318 MGNVPLXUWYDYJF-UHFFFAOYSA-N 402.457 2.959 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@@]2(CC(N)=O)C(=O)O)N1 587750700 VBXPJMKTCKBNRE-AQQIJUCISA-N 413.287 2.838 0 1 HFAF CCOC(=O)C(=O)C[C@]1(C(C)C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962641769 OTSKBENBSRDFPH-XZOQPEGZSA-N 412.486 2.707 0 1 HFAF Cc1cc2c(cc1O)[C@@](CC(=O)C(F)(F)F)(c1ccc(O)cc1)N[C@H](C(=O)O)C2 963513120 YQZDAOQYUMENOZ-HNAYVOBHSA-N 409.360 2.770 0 1 HFAF C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)NCc1ccc(Cl)c(Cl)c1)CC2 1772571423 UFSDGAZHBNVBFN-NSHDSACASA-N 410.305 2.844 0 1 HFAF Cc1ccc(-c2nnc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)o2)cc1 1772574111 FXPWKPAUTKSPOQ-NFAWXSAZSA-N 410.434 2.714 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCN1CCN(c2cccc3sccc23)CC1 1857773270 CYJSCTCAPUEIHE-IFCLKOLQSA-N 407.539 2.830 0 1 HFAF COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(CO)o1)N(Cc1ccc(Cl)cc1)[CH]N2 2356833370 YTOPWGLFUXVRHL-IBGZPJMESA-N 416.885 2.609 0 1 HFAF COc1cccc(CN2CCO[C@@H](CNC(=O)c3cc(Cl)c(N)cc3OC)C2)c1 27713365 MOWPEHCRELRGRK-INIZCTEOSA-N 419.909 2.570 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 28471013 WMRSRBAGXHRVKS-OBMJPTGESA-N 415.921 2.591 0 1 HFAF CCCCOc1cccc2c(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cccc12 40865255 DVUVISAWFDCTQW-OAHLLOKOSA-N 409.460 2.615 0 1 HFAF COc1ccc(NC(=O)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2OC)cc1 49052105 OYGYUNBQAMADRM-QGZVFWFLSA-N 416.455 2.615 0 1 HFAF CN1CCN(C[C@@H](O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 73167825 KJCGEODOTHAUEH-HXUWFJFHSA-N 400.494 2.628 0 1 HFAF CC(=O)NCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccccc2F)n1 82230040 NSQNEQWYJQVGND-GASCZTMLSA-N 413.497 2.949 0 1 HFAF COc1ccccc1NC(=O)COc1cc2oc(=O)c(NC(C)=O)cc2cc1OC 84726700 RTWLDCAWXFEADN-UHFFFAOYSA-N 412.398 2.786 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@H](C)CO2 95690146 IKJJLFFXKGXEKB-RZQQEMMASA-N 405.539 2.861 0 1 HFAF CCN1CCN(CCCn2nc(-c3ccccc3)cc(Cc3ccccn3)c2=O)CC1 103219387 OSYBZSCAQSYPAI-UHFFFAOYSA-N 417.557 2.924 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(C(=O)NC(C)C)cc2)c1 114079555 UYHOBBIURQGOSN-UHFFFAOYSA-N 420.517 2.594 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(Cl)cc4-n4nccn4)C[C@H]3C2)n1 116821603 ZJUDLNJKHLHTFY-IYBDPMFKSA-N 423.908 2.536 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C 146960165 ACQZFXBAXXIVCX-UHFFFAOYSA-N 424.486 2.534 0 1 HFAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4c(O)nc(N)nc4[nH]3)cc2)cc1F 587147656 QGDFZEXCCGCJHT-UHFFFAOYSA-N 406.421 2.787 0 1 HFAF C[C@H](/C=C/C(=O)O)[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347559 BKTUKUOEJPIWKB-SJYAUSPNSA-N 400.358 2.991 0 1 HFAF CCCCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587427405 COUUGAHXKSVLKE-XCGNWRKASA-N 401.459 2.584 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587438056 MVKZVXCMQDXKFC-RXSFTSLZSA-N 403.431 2.666 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1C=C(C(=O)OCC)C(=N)N(C)C1=O)CC2=O 587475405 LOPAFHOQURGTBG-IVZQSRNASA-N 414.458 2.624 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc3c(cc12)OCCO3 587597506 UWXSMXOASMZYRT-WMZHIEFXSA-N 417.373 2.973 0 1 HFAF CSc1ncc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(N)n1 963139576 HKFYMSVUSXXECQ-QWRGUYRKSA-N 423.520 2.573 0 1 HFAF CC1(C)CNC(=O)C[C@@]2(C1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963141848 JUQWSJYFKLOOER-HXPMCKFVSA-N 409.508 2.521 0 1 HFAF COCCCOc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc1OC 963529328 XCVLWURKPYEBRK-LAUBAEHRSA-N 401.459 2.813 0 1 HFAF CCCc1nn(C)c2c1N[C@]1(NC2=O)C(=O)N(Cc2ccccc2)c2ccccc21 1772590649 PNVBUYUAXCQGNI-HSZRJFAPSA-N 401.470 2.928 0 1 HFAF Cc1c(C(=O)N2CC[C@H](C)C[C@H]2C(F)(F)F)cnn1-c1nc(O)c2c(n1)CCC2 1857549711 GILSQODPQQPYEP-BONVTDFDSA-N 409.412 2.968 0 1 HFAF CC(C)(C)c1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NCc2ccc(F)c(F)c2)n1 2356322474 JMLWQPYHUFXZIA-FIYPYCPBSA-N 405.489 2.743 0 1 HFAF CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 2356558127 MYEVPMCNZMWCHL-KNNSBXAASA-N 406.475 2.609 0 1 HFAF COC(=O)[C@@H]1[C@@H](c2ccc(N)c(I)c2)C[C@@H]2CC[C@H]1N2C 26735242 MVPPCIDUAFXDAL-RBDSIQFVSA-N 400.260 2.613 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)[C@@H]1Cc2ccccc2O1 26992063 AUEOMLCYRULVAZ-BAJDEGMVSA-N 400.471 2.675 0 1 HFAF COc1cc(C[C@@H]2[C@H](Cc3ccc4c(c3)OCO4)CO[C@H]2O)cc(OC)c1OC 58539549 SOCNBZCAGNYAED-XCGNWRKASA-N 402.443 2.807 0 1 HFAF endogenous,in-man CCC(=O)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 79711688 PVGXFFJKEKCSED-QHCPKHFHSA-N 404.422 2.672 0 1 HFAF COc1ccc(Oc2nc(NCc3cc(F)cc(F)c3)nc(N(C)CCO)n2)cc1 82065829 BVIAITJHNVFQTO-UHFFFAOYSA-N 417.416 2.991 0 1 HFAF CC(=O)NCCNc1ncc(C(=O)NCc2ccccc2)c(-c2cccc(C)c2)n1 82160133 XTVXWQJRFAPSPR-UHFFFAOYSA-N 403.486 2.930 0 1 HFAF NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCCCC4)c3)n2)c1 95572615 CZDONRYGQBBPBK-UHFFFAOYSA-N 410.503 2.920 0 1 HFAF COc1ccc(Cl)cc1C(=O)NCCc1ccc(C(=O)OCCO[N+](=O)[O-])cc1 95576862 SFIQOHAWWTTWON-UHFFFAOYSA-N 422.821 2.686 0 1 HFAF Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CCNCC4)c3n2)c2ccc(F)cc21 95603976 VSAIMZAFUWHQMD-UHFFFAOYSA-N 407.453 2.523 0 1 HFAF O=C(c1ccc2ccccc2n1)N1CCC(Oc2nccnc2N2CCOCC2)CC1 96168940 QRICLRIGZBUKKS-UHFFFAOYSA-N 419.485 2.545 0 1 HFAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1 586908493 BQXKNXHICCRKRH-CQSZACIVSA-N 407.879 2.975 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CN(C(=O)OC(C)(C)C)C/C1=C/N(C)C)[C@@H](C2)C3=O 587440327 YKHWFEWDTOJZDC-ZAIBQUPPSA-N 400.475 2.878 0 1 HFAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC(N)=O 587575108 APGSLBNFZJOIMF-NZQKXSOJSA-N 421.405 2.968 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1c2cnn1C 587760960 RKANZWDMYTYPCG-LZVRBXCZSA-N 421.270 2.518 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CC(=O)O)c1ccccc12 587770841 RJEXTNJWHKOEIS-APBUJDDRSA-N 419.250 2.797 0 1 HFAF NCc1ccc2c(n1)CCC[C@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962672112 SPRDHNJLSMPSDS-ZEQRLZLVSA-N 402.498 2.767 0 1 HFAF CC(C)CCC[C@H](C)CCC[n+]1ccn(CC(P(=O)(O)O)P(=O)(O)O)c1 1857583605 VMLZGKQQWVVWHD-HNNXBMFYSA-O 411.396 2.700 0 1 HFAF CC[C@H](C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 36386545 MKGBQWSWWXUFDM-VIEMZLMHSA-N 404.532 2.774 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cc3ccccc3s2)C1 61906877 VVLVKQDFAMMCJO-IBGZPJMESA-N 408.545 3.000 0 3 HFAF C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)c1cccc(F)c1 61908907 BBEBNHRERNBIGL-LJQANCHMSA-N 424.881 2.730 0 3 HFAF COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C(=O)[C@H]1COC(=O)[C@@H]1C2)OCO3 3874996 KHXMONVQVIGKEN-KGLIPLIRSA-N 412.394 2.636 0 1 HFAF biogenic O=C(NCc1ccc(C(=O)N2CCNCC2)cc1)c1csc(Nc2ccccc2)n1 82081893 NHQFJCLKRCJHNU-UHFFFAOYSA-N 421.526 2.862 0 1 HFAF COc1cc2cc(NC(C)=O)c(=O)oc2cc1OCC(=O)Nc1cccc(C(C)=O)c1 84672178 DSTACWSEVNBZJB-UHFFFAOYSA-N 424.409 2.980 0 1 HFAF O=C(c1ccccc1)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(Cc1nccs1)C2 95796452 WWGFWYMZBQNTIO-TZIWHRDSSA-N 405.523 2.998 0 1 HFAF CC(C)(C)C#Cc1ccc(CCS(=O)(=O)Nc2ccccc2S(N)(=O)=O)cc1 148854240 FOEXABOANPSPJK-UHFFFAOYSA-N 420.556 2.716 0 1 HFAF Oc1cc(O)nc(SCc2nc3ccc(I)cc3[nH]2)n1 586967241 VIICNVRFGTXMMK-UHFFFAOYSA-N 400.201 2.661 0 1 HFAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3c(O)nc(O)nc3[nH]2)c1 587049431 IZJGWDWFDGKXCI-VOTSOKGWSA-N 416.825 2.808 0 1 HFAF CC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)c1ccc(C)cc1 587216780 LXSBRNIPGOKRBJ-GOSISDBHSA-N 400.504 2.542 0 1 HFAF CCOC(=O)[C@H](F)[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554743 JCROKKFFBUTTFO-YWMUFLPLSA-N 418.373 2.557 0 1 HFAF COCc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)s1 653716025 UTQYLTHEKZONGY-MRXNPFEDSA-N 419.461 3.000 0 1 HFAF CCC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 653804991 LDZBZLQOGSQALO-INIZCTEOSA-N 409.421 2.925 0 1 HFAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(N1)C(=O)Nc1c(F)cc(F)cc12 962718746 YVEPCFYQYRCGBM-GUYCJALGSA-N 416.277 2.917 0 1 HFAF COC(=O)[C@@]1(CC(=O)c2cn(C)c3ccccc23)NCCc2c1c(C(C)C)nn2C 962915918 WBKPYYBLVSXGIE-QHCPKHFHSA-N 408.502 2.822 0 1 HFAF CN1CCC(Nc2ccnc3cc(-c4cnc(N5CCN(C)CC5)nc4)ccc23)CC1 1857558159 OGZYALLUYWRJDJ-UHFFFAOYSA-N 417.561 2.950 0 1 HFAF N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccccc2)C2CCCCC2)cc1 1857750801 NQBRJBOXVWMMJV-LJQANCHMSA-N 414.531 2.837 0 1 HFAF CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)CC=C2C[C@@H](OC2=O)[C@@H]1C(C)C 2356380822 RWUCPOWMFTVLIA-NMLSDCKMSA-N 410.507 2.791 0 1 HFAF CC[C@H](C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@]2(O)CC[C@H](OC(C)=O)[C@@H](C)[C@]12C 2356651439 NQUDNNNRNDPWFZ-UJURZCDISA-N 408.491 2.689 0 1 HFAF OC[C@@H]1[C@H](O)C[C@@H](NC2CCC(F)(F)CC2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356651460 OHRSPNZXNACJCT-IYWMVGAKSA-N 418.488 2.607 0 1 HFAF CC1=C[C@H](CNS(C)(=O)=O)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356730758 GTMIHBZBXDECBU-XUVXKRRUSA-N 407.580 2.834 0 1 HFAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@@H]2[C@H]1O 2356832768 ICZQHDLQLBVQOD-NOHKVWFUSA-N 416.566 2.559 0 1 HFAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 4545994 MWXJPWOYAHGKPL-FHWLQOOXSA-N 400.475 2.529 0 1 HFAF Cn1cccc1C(=O)N1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1 25208044 BEQNAIZDIPAABU-LJQANCHMSA-N 420.494 2.673 0 1 HFAF biogenic COC(=O)[C@]12CCCN1C(=O)[C@](Cc1ccccc1)(NC(=O)OC(C)(C)C)CC2 26576199 BKBBXFWZKQFLKY-FCHUYYIVSA-N 402.491 2.821 0 1 HFAF CC(=O)OCC1=CO[C@@H](OC(=O)C=C(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1 28972727 ZHFDCOHUCIESBS-KVJIRVJXSA-N 420.458 2.582 0 1 HFAF COc1cccc(OC)c1OC(=O)[C@@H](CC(=O)N1CCCC1)N1CCCCCC1 40465222 SGXNTBURVXJPBN-QGZVFWFLSA-N 404.507 2.866 0 1 HFAF Cc1ncn2c1Cn1nc(CN3CCCC3=O)nc1-c1cc(Br)ccc1-2 49089150 VYEPAZHUFFXYDH-UHFFFAOYSA-N 413.279 2.686 0 1 HFAF C[C@@H](O)c1cc(C(=O)NCCN(C)C)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1 66263045 VLXVIHWVAOGBHS-LLVKDONJSA-N 416.507 2.613 0 1 HFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2CCC 95880444 DQMVIRMUSKWLFX-YJMBLLCNSA-N 413.562 2.706 0 1 HFAF CC[C@]1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2C(=O)N1C 96258735 QBMRCDGDWIRKMZ-LJQANCHMSA-N 423.441 2.958 0 1 HFAF O=C(Nc1ccncc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1 96269614 YVJKTILSXBCBJP-UHFFFAOYSA-N 407.499 2.802 0 1 HFAF CCn1c(=O)/c(=C2\Sc3ccc(Cl)cc3N2C)s/c1=C\c1cccc[n+]1C 103247362 OYMGUDAYDSLGJR-CZIZESTLSA-N 416.979 2.544 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc(Cn3cccn3)cc2)cn1 114076833 OUKWTWSWNLIIED-UHFFFAOYSA-N 415.501 2.700 0 1 HFAF CN1CCN(c2cccc(C(=O)NCCCCCC(=O)Nc3ccccc3N)c2)CC1 117586114 MKNOYWCEHGBSIV-UHFFFAOYSA-N 423.561 2.950 0 1 HFAF O=C(Nc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1)c1cncnc1 218393888 COGWFSGRMVMLNG-OAQYLSRUSA-N 404.470 2.527 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299886919 YANMBDZEPNMJMS-CUWPLCDZSA-N 407.470 2.572 0 1 HFAF CC(=O)OCON[N+](=O)N1CCC[C@H]1COC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 514290501 DLNSSMQFTOEXFK-JXFKEZNVSA-N 422.502 2.647 0 1 HFAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Br)ncc3[nH]2)cc1 586925635 ICGXYSKPYUEITF-UHFFFAOYSA-N 408.277 2.939 0 1 HFAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(C)c(Br)cnc2[nH]1 586950829 DGFUIEFHQQQCFJ-UHFFFAOYSA-N 402.299 2.832 0 1 HFAF COC(=O)c1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2n1 586970013 RSCOQECUQQTSFN-UHFFFAOYSA-N 411.399 2.816 0 1 HFAF O=C(Nc1nc(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)cs1)c1cccs1 587019907 ZOFOJLCMQXUMIF-UHFFFAOYSA-N 408.472 2.900 0 1 HFAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3c(O)nc(S)nc3[nH]2)cc1 587041039 UKPYMCYAOCWZGC-NSHDSACASA-N 403.489 2.634 0 1 HFAF CC[C@@H](c1nc2ccc(C(=N)N)cc2[nH]1)n1cc(I)c(C)n1 587184278 HQCXFPMPABJQDT-ZDUSSCGKSA-N 408.247 2.956 0 1 HFAF O=C1c2ccc(O)cc2O[C@](c2ccc3c(c2)OCO3)(C(O)O)[C@H]1c1ccc(F)cc1 587359301 RFFCKYIVAUDKLP-REWPJTCUSA-N 424.380 2.825 0 1 HFAF O=C(Cn1cnc2cc3c(cc2c1=O)OCCO3)c1ccc(Br)cc1 653709704 NLCNGIJPZXVXOR-UHFFFAOYSA-N 401.216 2.813 0 1 HFAF O=c1nc(O)c(Br)cn1Cc1cn(-c2cc(Cl)cc(Cl)c2)nn1 1772605738 ZKEWEVRFKGVJMU-UHFFFAOYSA-N 417.050 2.647 0 1 HFAF C[C@@]1(c2ccc(Br)nc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857552730 PJKNRWQANYZXBX-KRWDZBQOSA-N 424.201 2.772 0 1 HFAF Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@@]2(=O)OCc3ccccc3O2)O1 5939622 ASXUEYAMRMNCLY-BTLMQPNFSA-N 403.335 2.820 0 1 HFAF CCOC(=O)c1ccc(CNC(=O)CC[C@@]2(Cc3ccc(F)cc3)CCC(=O)N2)o1 11882284 ONFMFXHBSRXWJE-QFIPXVFZSA-N 416.449 2.883 0 1 HFAF Cn1cc(C2=C(c3c4n(c5ccccc35)C[C@@H](CN)C4)C(=O)NC2=O)c2ccccc21 13861104 NMGBFXCDTNEKFF-CQSZACIVSA-N 410.477 2.831 0 1 HFAF COc1ccc(-n2nnnc2SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 25977233 ZOXDXWYYGMUJSO-ICSRJNTNSA-N 410.547 2.976 0 1 HFAF CN[C@H]1CCc2ccc(CNS(=O)(=O)c3ccn(C)n3)cc2[C@H]1Cc1ccccc1 88260883 ZMJOEAQRUQLBHK-YADHBBJMSA-N 424.570 2.759 0 1 HFAF CC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)OC(C)(C)C)[C@H](C)CN(C)C2=O 95661883 CMAVZXZZJOTZMZ-DYVFJYSZSA-N 405.495 2.981 0 1 HFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866054 JYVWDYFMTQIIBZ-ZDXQCDESSA-N 413.477 2.560 0 1 HFAF O=C(N[C@@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)O[C@H]1CO)c1ccccc1F 95905479 LXQZLSCKXROYOS-WEYGHZABSA-N 424.476 2.813 0 1 HFAF C[C@@H](O)C1CCN(c2ccnnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168899 GYYVYUUOYVYQDC-MRXNPFEDSA-N 405.502 2.890 0 1 HFAF COC(=O)CCCC(=O)O[C@@H]1/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]21 101055719 SGLITNALIKSZOM-PRZXDKJUSA-N 408.491 2.857 0 1 HFAF Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3S(C)(=O)=O)c1C 103229872 SPYLNUFOHPRCGV-ZSHCYNCHSA-N 404.492 2.615 0 1 HFAF COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@@H](C)NC(=O)CCC(=O)O)[C@@H](C2)C3=O 587429161 OBKYLVVMKQLLAX-GJKYVBSNSA-N 409.438 2.708 0 1 HFAF COCc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O)cc2)s1 653716024 UTQYLTHEKZONGY-INIZCTEOSA-N 419.461 3.000 0 1 HFAF CN1CCN(c2ccc3nc(-c4cn(C)c(=O)cn4)n(Cc4ccccc4)c3c2)CC1 1772600617 MWJZJQQAKWXPIX-UHFFFAOYSA-N 414.513 2.597 0 1 HFAF CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(C)=O)[C@H]21 2356540024 JOWYYORWZXUMDV-VKGPTHSVSA-N 408.491 2.545 0 1 HFAF Cn1ccnc1SCCNC(=O)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 12194314 AXWIIGBBPFBLBK-HNNXBMFYSA-N 406.939 2.721 0 3 HFAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCO)c(OC)c1 4310380 NYVPRBNYZHTCHG-PKOBYXMFSA-N 404.850 2.558 0 1 HFAF CSC[C@@H](NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)O 15955723 GTFUKIBPIIVERM-QGZVFWFLSA-N 413.451 2.771 0 1 HFAF biogenic O=C1NCCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40380464 HWGRAWFUVWOWJE-UHFFFAOYSA-N 406.377 2.645 0 1 HFAF O=P(O)(O)[C@H](CCCc1cccc(Oc2ccc(O)cc2)c1)S(=O)(=O)O 40915443 BACQEWXQGHYYEU-INIZCTEOSA-N 402.361 2.899 0 1 HFAF O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCC[C@H](C(=O)N2CCNCC2)C1 82081374 HJZVFDIFPVJUPF-HNNXBMFYSA-N 418.950 2.748 0 1 HFAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@H]34)cc2)c1 95797515 ZYPUCDRWDCVNHM-AKFKNWHVSA-N 420.509 2.660 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(Cc4ccc(C(=O)OC)cc4)C[C@@H]23)cc1 95871382 OIICJFUHGYYGBQ-QTHLIXRTSA-N 420.509 2.677 0 1 HFAF COc1cccc2[nH]cc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)c12 96917694 BPXPAHHGBSRISR-HNNXBMFYSA-N 413.499 2.712 0 1 HFAF Cc1ccc(CCNC(=O)C2CCC(C/N=c3\c(N4CCCC4)c(O)c3=O)CC2)cc1 102637427 WYXGOVWNSRSBHJ-SZXQPVLSSA-N 423.557 2.603 0 1 HFAF CS(=O)(=O)N(CCCCCCC(=O)O)CCC[C@H](O)COc1ccccc1F 139914637 RQMVCTMPKAMGDE-INIZCTEOSA-N 419.515 2.642 0 1 HFAF Cn1cc(-c2cc(OC[C@H](O)CO)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144893931 CEAFWNBEZRZHCD-XCLFUZPHSA-N 420.387 2.598 0 1 HFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCC(F)=C(C)C)C[C@H]3C[C@H]32)c2ccccc12 206553022 JWEVHHIJOFDZRE-ZMYBRWDISA-N 412.465 2.608 0 1 HFAF COC(=O)CCc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1 299838193 MCQHCDLTXPDSRD-UHFFFAOYSA-N 413.293 2.860 0 1 HFAF COc1cc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)nn1-c1ccccc1F 587156436 NPNYCSORZZSQDK-UHFFFAOYSA-N 415.450 2.814 0 1 HFAF COc1cc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)ccc1OCC(=O)NC(C)C 587218264 HIVWEDHHFNGXST-UHFFFAOYSA-N 417.487 2.545 0 1 HFAF COC(=O)[C@H](C)[C@@]1(c2cnccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587769535 GOKVEOZIOMIFGT-FHGNATFXSA-N 408.271 2.965 0 1 HFAF Cc1c(O)ccc2c1[C@](c1ccc(CN3CCOCC3)cc1)(C1CC1)N[C@H](C(=O)O)C2 963468685 IMWRQEVWEJGVAZ-OFVILXPXSA-N 422.525 2.785 0 1 HFAF Cc1ccc(CN2C[C@H](C)[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)s1 1772624693 UDGAOQCWPFCSNL-GUYCJALGSA-N 413.547 2.917 0 1 HFAF COc1cc([C@H]2Oc3c(cc(C=CC(=O)O)c(O)c3C)C[C@H]2O)cc(OC)c1OC 2356515713 WYFGKJLNVXNNMM-QVKFZJNVSA-N 416.426 2.861 0 1 HFAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2 2356633083 OQXWEFGBPXLOFU-KSEOMHKRSA-N 421.541 2.988 0 1 HFAF Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3C)CC2)cc1 8680234 JQUDHZUCEUDTAH-UHFFFAOYSA-N 416.543 2.743 0 3 HFAF Cc1ccc(CN2C(=O)CC[C@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1 95601656 CKGHLAYFXCWEHY-JOCHJYFZSA-N 405.458 2.780 0 3 HFAF COC1(OC)C[C@@H]2C=C(S(=O)(=O)c3ccccc3)[C@H]1N(Cc1ccccc1)C2=O 1620116 HZFFRBWEVTWIIQ-FXAWDEMLSA-N 413.495 2.764 0 1 HFAF COc1cc(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)cc(O)c1OC 1858429 NFIDLKYHCKUWAW-UHFFFAOYSA-N 420.370 2.620 0 1 HFAF biogenic CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc(Cl)c1 13758443 HERGPUROLVFERR-UHFFFAOYSA-N 414.845 2.877 0 1 HFAF O=C1CC[C@@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1 22927799 XTAIOACZZZEMPB-FQEVSTJZSA-N 412.361 2.548 0 1 HFAF CC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)COc4ccccc4)[C@H]3C2=O)cc1 25410542 JALWDCBKSUPKSF-TZIWHRDSSA-N 407.470 2.915 0 1 HFAF biogenic CNC(=O)/C=C(\c1ccccc1)c1ccc2nc(N)c(I)n2c1 27646979 HOTZVCCANXVZNG-UKTHLTGXSA-N 418.238 2.699 0 1 HFAF COc1ccc2c(C(=O)N[C@H](CC(=O)O)C(=O)O)c(F)ccc2c1C(F)(F)F 28375202 QNZOSBJTDFIBJB-SNVBAGLBSA-N 403.284 2.664 0 1 HFAF C[C@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28958854 FDEXEPZGMKFCTG-WCBMZHEXSA-N 421.345 2.578 0 1 HFAF COc1ccccc1N1CCN(CCN2C(=O)[C@H]3Nc4ccccc4[C@H]3N=C2C)CC1 40428998 ZQHIXHRNPCWTIO-PKTZIBPZSA-N 419.529 2.613 0 1 HFAF C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCNCC1 40466966 GJTROIMIHOJIPQ-NTEVEYFYSA-N 412.574 2.644 0 1 HFAF COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CC3)C23CN(C(C)=O)C3)cc1 95794768 YRGCGKCFLOIZKP-FYYLOGMGSA-N 420.509 2.660 0 1 HFAF CC(=O)c1nnn(-c2cnn(-c3ccc(Cl)cc3)c(=O)c2Br)c1C 103235295 HXPOQRIOLNUTLC-UHFFFAOYSA-N 408.643 2.740 0 1 HFAF C[C@H]1Sc2ccc(S(=O)(=O)CCC(=O)N[C@@H]3CCCC[C@H]3C)cc2NC1=O 103691539 TZVKZIGQSJUKFM-UMVBOHGHSA-N 410.561 2.978 0 1 HFAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)C3CC3)cc2[C@@H]1Cc1ccccc1 142434336 JWNSHDCTTNZQAP-FCHUYYIVSA-N 400.544 2.747 0 1 HFAF N[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(C3CCCCC3)n2)C[C@@H](N)[C@@H]1O 148597942 AEHXIQDMWQDFQF-JCRXNAEUSA-N 415.563 2.731 0 1 HFAF COC[C@H](C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1 169693433 KYECFOIAGBWJDJ-HNAYVOBHSA-N 409.490 2.690 0 1 HFAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3C[C@@H]3CCCO3)cc2[nH]1 201165934 NNBYLJACBIVMDF-RCDICMHDSA-N 422.441 2.569 0 1 HFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cccc(C)c3[nH]2)cc1 586939635 BWIFZPILURFKPY-SFHVURJKSA-N 412.515 2.822 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1cnccn1)CC2 587579980 AUQLHABFVWDYMN-IBGZPJMESA-N 417.421 2.819 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)N1 587751253 LTZMPPXTVCVDBZ-JEOXALJRSA-O 419.274 2.944 0 1 HFAF COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CC=C[C@]([C@H](C)OC(C)=O)(C1)[C@H]23 2356439262 KOBBJYSJVBQNKE-KEDVUCMTSA-N 424.497 2.771 0 1 HFAF COC(=O)C(C)=CC=C[C@]1(C)OC(=O)[C@@]23C=C[C@](C)(O)CC[C@]2(OC(C)=O)[C@H]1CC3 2356459727 WYIMJLOGLKUJNQ-MEFBHEEYSA-N 418.486 2.777 0 1 HFAF COC(=O)[C@@]1(Cc2ccc3c(c2)C[C@H](O)C(C)(C)O3)OC(=O)C(O)=C1c1ccccc1 2356800131 PSCBKXCZUOOZDC-UUOWRZLLSA-N 424.449 2.741 0 1 HFAF CC1=CC2=NC(=O)C[C@](C)(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccccc3)N2C=C1 4968428 RVKYYTVKLWJPOD-XMMPIXPASA-N 422.529 2.793 0 3 HFAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 2487241 MVBGZADGIDWQJQ-HXUWFJFHSA-N 418.534 2.771 0 1 HFAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CCOCC1 4045569 NJINPHXWSPVELB-IFMALSPDSA-N 409.486 2.712 0 1 HFAF CCCc1nc(C(=O)O)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13745669 BIROPJKYXVYIEB-UHFFFAOYSA-N 418.457 2.922 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)[C@@H]1CCc2ccccc2O1 26989218 TWIQYZOINONAFU-SSFCKSDTSA-N 416.514 2.856 0 1 HFAF COCCOCOc1c(C/C=C(\C)CCC(=O)OC)c(O)c(C)c2c1C(=O)OC2 28824029 JGZAEZIKWHUNRG-WLRTZDKTSA-N 408.447 2.812 0 1 HFAF CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1 34776327 IEHSRERHOYOHOA-OAHLLOKOSA-N 400.499 2.706 0 1 HFAF CCOc1c(N2CC[C@](C)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 36443452 BEDVYILHUSADHA-OAQYLSRUSA-N 403.454 2.748 0 1 HFAF O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CC1 95572921 ZOJFHCJUQPZETN-SPYCICAGSA-N 412.534 2.614 0 1 HFAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO 95677481 HBSXUOUHADHDTK-IDHHARJASA-N 421.448 2.554 0 1 HFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95702205 YCIKGGMXARRCTQ-FXIGTNJYSA-N 422.591 2.830 0 1 HFAF COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 95901944 BVQWYDMOVFWUGX-UKHYVGRKSA-N 412.442 2.888 0 1 HFAF COc1cc(-c2cc3ncccc3c(NC[C@H]3CNC(=O)O3)n2)cc(OC)c1OC 114019129 KSODRXGOIPVAPA-ZDUSSCGKSA-N 410.430 2.843 0 1 HFAF Cc1noc(-c2cc3nc(-c4nc(C(=O)NCc5ccncc5)[nH]c4C)ccc3[nH]2)n1 115834821 QSVJHUOZXCBGDQ-UHFFFAOYSA-N 414.429 2.945 0 1 HFAF NC(=O)c1ccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1 144165627 UOXKYURYXQHCSW-GOSISDBHSA-N 406.442 2.968 0 1 HFAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N2CCn3cnnc3C2)cn1 168739379 MZYXACXBSSTJLY-UHFFFAOYSA-N 416.441 2.872 0 1 HFAF CC(C)(CO)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704123 BKQWHAVIQWXFBE-QGZVFWFLSA-N 415.444 2.850 0 1 HFAF CS(=O)(=O)c1nnc(NC(=O)c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)s1 261167838 SGXGEMJRMFPPAU-HAQNSBGRSA-N 423.516 2.942 0 1 HFAF COC(=O)c1ccnc2[nH]c([C@@H](N)Cc3ccc(I)cc3)nc12 587186504 VXAWHMVTXARQRI-LBPRGKRZSA-N 422.226 2.592 0 1 HFAF O=C1C[C@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)Oc2c1ccc1c2CCCC1 587529705 BFOGDBOAXZCQEH-IRLDBZIGSA-N 403.544 2.942 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F 653748746 TWDABEJSRHDNBG-IFFXXYNGSA-N 400.433 2.777 0 1 HFAF O=C(NCc1ccc(-n2cccn2)cc1)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)nc1 1857575893 XXEOHEZEWUJOLF-MSOLQXFVSA-N 415.419 2.906 0 1 HFAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@@H]1CSCN1 1911586229 FNIULRXPRGBYAI-KGVOXUGRSA-N 416.568 2.754 0 1 HFAF COc1cc(C=C2C(=O)OC[C@H]2[C@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC 2356571163 KLWQXAUGGZISMO-FOIQADDNSA-N 414.410 2.731 0 1 HFAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@H](OC(=O)NCc4ccccc4)CO[C@@H]32)n1 2356822364 FURRIMZVZZCQFA-PSBWJHGTSA-N 412.490 2.647 0 1 HFAF CC[C@@H]1CCCCN1CCCNC(=O)Cn1[nH]cc2c3cc(C)ccc3nc-2c1=O 15942870 OGGTZXMFQZYHKP-QGZVFWFLSA-N 409.534 2.909 0 3 HFAF CC[C@]12C=CCN3CCc4c(n(c5cc(OC)c(OC)cc45)[C@](O)(C(=O)OC)C1)[C@H]32 14829359 GYAJLKRIHSRXQY-ACIOBRDBSA-N 412.486 2.746 0 1 HFAF biogenic CO[C@@H]1O[C@H](c2ccc3c(c2O)OCO3)[C@@H]2CO[C@@H](c3ccc4c(c3O)OCO4)[C@H]21 15271039 IWGPJLVPCLTIJF-FCSCHBJMSA-N 416.382 2.603 0 1 HFAF biogenic COc1ccc(-n2ccn3c(CCC(=O)Nc4ccc(F)cc4)nnc3c2=O)cc1 15736387 COJQDIMVSZTEDL-UHFFFAOYSA-N 407.405 2.599 0 1 HFAF COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1 27653115 MKXPEFWPUXHWQC-UHFFFAOYSA-N 411.911 2.568 0 1 HFAF COc1cc(NC(=N)N)ccc1-c1ccc(-c2ccc(NC(=N)N)cc2OC)n1C 28460548 DCHHKRWTAQQXAG-UHFFFAOYSA-N 407.478 2.987 0 1 HFAF CS(=O)(=O)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72185884 GRCGIZYVAIINKY-QGZVFWFLSA-N 414.453 2.598 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C)C[C@H]1C 95688829 PIHZSTWBUFPGGZ-QINHECLXSA-N 420.554 2.652 0 1 HFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(F)cc3)cnc2O[C@H]1CN(C)C 95846953 MDZBGQPEIJVAEI-MDOVXXIYSA-N 401.482 2.669 0 1 HFAF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(F)F)cc1)C1=C(O)CCCC1=N2 100703235 GCSSFBUQNQBPKH-AWEZNQCLSA-N 403.385 2.899 0 1 HFAF COC(=O)c1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1OC)C1=C(O)CCCC1=N2 102596831 RCBNANGVKGDBQB-OAHLLOKOSA-N 414.418 2.762 0 1 HFAF COC(=O)C1=C(C)NC2=C([C@@H]1c1ccc(F)c(Br)c1)S(=O)(=O)CC2 103303541 RVQFARKUFXYKQN-CQSZACIVSA-N 416.268 2.752 0 1 HFAF O=C(c1cccc(S(=O)(=O)Nc2cccc(F)c2F)c1)N1CCN2CCC[C@H]2C1 113737559 XKTRDYJWOIDEBL-HNNXBMFYSA-N 421.469 2.686 0 1 HFAF CC[C@@H](O)C[C@H]1CC[C@@H]([C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)O)O2)O1 136808926 JZCRGJSEBZCNAR-AJXUQBSVSA-N 400.512 2.921 0 1 HFAF Cc1cc(-c2cnc(N)c(-c3cn(C(C)C)nn3)c2)ccc1C(=O)N1CCOCC1 142661362 NVNSYRMLPYJCCJ-UHFFFAOYSA-N 406.490 2.951 0 1 HFAF NC(=O)c1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 144042439 UUPLSGILIIXFNZ-GOSISDBHSA-N 405.458 2.703 0 1 HFAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(O[C@H]4COC[C@H]4O)ccc3F)nnc12 145752163 OOKPOAVUCNJJLK-MOPGFXCFSA-N 421.432 2.803 0 1 HFAF Cc1cc(Br)cc2c1N(C)C(=O)[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962908277 VAKPCOHGTRWNIR-HNAYVOBHSA-N 419.250 2.716 0 1 HFAF CO[C@](C(=O)O[C@H](C)CC1=C[C@@H](O)[C@H](C)OC1=O)(c1ccccc1)C(F)(F)F 2356582269 ZTGBVWKZUBPQIZ-IPTNHLRFSA-N 402.365 2.645 0 1 HFAF CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)[C@H](C)CC)N(O)C=O 26272986 YPFZRQMUNBCBEG-VXNCWWDNSA-N 406.527 2.840 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@H](n3cnc4c(N)ncnc43)O1)OC2 26717372 SLENKANPYVXVAP-RVDBKZMJSA-N 415.346 2.904 0 1 HFAF O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccn1)CC2 28563854 VOWCZDGOCSGDQG-ZJSXRUAMSA-N 406.530 2.640 0 1 HFAF CCOc1cc(O[C@H]2CCOC2)c(F)c([C@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1 62027142 PGYOHIAQCFZQDK-LIRRHRJNSA-N 417.437 2.914 0 1 HFAF Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1 64448851 MLWGVDUADIGWKH-KXBFYZLASA-N 408.377 2.789 0 1 HFAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)CN1CCOCC1 73161249 USSOOGZYDRVOSE-IBGZPJMESA-N 405.441 2.852 0 1 HFAF CC(C)c1ccc(NC(=O)c2ccnnc2)c(N2CCN(c3cnccn3)CC2)c1 84633894 OZBPSVIMIHLZBA-UHFFFAOYSA-N 403.490 2.969 0 1 HFAF OC[C@H](O)Cn1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144890980 CDXNQTYNYOUDIM-BFUOFWGJSA-N 408.351 2.821 0 1 HFAF CO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@@H]3CC[C@@](C)(OC(C)=O)[C@@H]4[C@H]3[C@H]2O[C@@H]4C[C@@]1(C)O 195198159 BFRZTCFDEPTFFN-OEFLVKLPSA-N 424.534 2.620 0 1 HFAF Cc1nc2sccn2c1C(=O)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2 473179528 MZSGBUXCAMFKEI-SRVKXCTJSA-N 422.436 2.793 0 1 HFAF CC1CCC(NS(=O)(=O)Cc2nc3c(F)cnc(Br)c3[nH]2)CC1 586952909 NORISPPMNIGHNT-UHFFFAOYSA-N 405.293 2.858 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3c2cnc(O)c3C(N)=O)N1 587744952 DQCUAPWITPUMDH-AYLIAGHASA-N 420.282 2.902 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)N3CCCC3=C2C(=O)O)N1 587791739 MVVRSPCJRADVSV-NIVTXAMTSA-N 409.255 2.683 0 1 HFAF O=C(c1ccc(Cl)cc1)N1C[C@H]2COCCN2C2(C1)CN(C1CCCCC1)C2 2356288943 NCCDXOUQUYADDI-FQEVSTJZSA-N 403.954 2.884 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3[C@H](C(=O)OC)Cc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12 2356761071 GOIRIOFZEXZEAF-KRVYBHFCSA-N 410.470 2.720 0 1 HFAF CN(C)S(=O)(=O)c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1 4859045 UABZBXNZJNETGE-UHFFFAOYSA-N 412.471 2.909 0 3 HFAF CCOc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NC[C@H](O)CO)cc1 773826 MUYKAYIBQWSWII-INIZCTEOSA-N 400.406 2.629 0 1 HFAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 2491989 NULPEGZZLIOJMQ-LJQANCHMSA-N 404.507 2.646 0 1 HFAF COc1cccc(C2(O)CCN([C@H](C)[C@@H](O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 28952129 XOZYJPDXACCQDE-WAIKUNEKSA-N 410.514 2.985 0 1 HFAF CC[C@H](C)CNC(=O)c1cncc(-c2ccc(CNC[C@@H]3CNCCCO3)cc2)c1 45337319 GTLMNTYJZMMITI-MBSDFSHPSA-N 410.562 2.993 0 1 HFAF CCOC(=O)C1=C[C@@H]2C(=O)c3cccnc3C(=O)[C@@H]2C(c2ccc(N(C)C)cc2)=N1 84587412 UKKRFMICOLHJLG-WMZOPIPTSA-N 403.438 2.709 0 1 HFAF CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3c(F)cncc3F)cn2)CC1 84740781 XFCMGUVSVUPJEW-UHFFFAOYSA-N 407.421 2.786 0 1 HFAF CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)cc1 102167602 LGWDROCKBUOYAQ-HRAATJIYSA-N 422.547 2.521 0 1 HFAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3C[C@@H]3CCCO3)cc2[nH]1 201165900 NNBYLJACBIVMDF-FPTDNZKUSA-N 422.441 2.569 0 1 HFAF N=c1[nH]c2c(s1)C[C@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2 473088712 JLONQDUHUFTMRG-RXMQYKEDSA-N 420.130 2.696 0 1 HFAF COc1cc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2cc1Cl 587227744 VBCALEVBANTRSW-UHFFFAOYSA-N 402.838 2.768 0 1 HFAF Cc1nn(C)c(N2CCOCC2)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578558 AQIZUJYDFFHTGL-DENIHFKCSA-N 421.453 2.974 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@]13Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1)N2C 587588221 PSJPSLWVBKYKTP-XVESUFOPSA-N 409.438 2.748 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CS(=O)(=O)Oc1ccccc12 587614440 SKWZEDGOMZKEFV-RXVVDRJESA-N 410.403 2.972 0 1 HFAF C[C@]1(c2ccc(O)c(CCO)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962630432 FBLKHYHIKCATJS-ZEQRLZLVSA-N 406.482 2.837 0 1 HFAF Cc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ccc1N1CCS(=O)(=O)CC1 199270369 AJEQYUXXJUXNRZ-QGZVFWFLSA-N 423.579 2.675 0 3 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)C1 772254 UZVDRFJFMMHXJD-LMMKCTJWSA-N 401.850 2.762 0 1 HFAF CCCCN1CN2C(=O)[C@@H](C(=O)OCC)C(=O)c3sc4nc(SC)nc1c4c32 1661592 UNLJEZANVBQVQL-JTQLQIEISA-N 420.516 2.699 0 1 HFAF CN1CCCN(CCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1 28128378 XFZZPPGWLCQXMD-UHFFFAOYSA-N 413.543 2.895 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CC[C@@H](c3ccccc3)CN2C1 28756922 FFACKXCRRFJKIU-CVEARBPZSA-N 400.910 2.749 0 1 HFAF COc1ccc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cc1 45195004 LUBDQVOUAWPGLO-UHFFFAOYSA-N 409.471 2.664 0 1 HFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C)c3c2)c1F 72180833 CBXIJKOGNDCLDZ-UHFFFAOYSA-N 409.418 2.949 0 1 HFAF O=C1N[C@H](Cc2ccccc2)COCc2cnnn2CC[C@@H]1Cc1cccc(F)c1 95662428 QTXXKURAEDZEAL-TZIWHRDSSA-N 408.477 2.924 0 1 HFAF COc1ccnc(CCN2CCN(c3cccc4cc(C(=O)N(C)C)oc34)CC2)c1 114866684 CAXWOPIXKUGWBU-UHFFFAOYSA-N 408.502 2.903 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(Cl)cc4-n4nccn4)C[C@@H]3C2)n1 116821604 ZJUDLNJKHLHTFY-HZPDHXFCSA-N 423.908 2.536 0 1 HFAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)C3CC3)cc2[C@H]1Cc1ccccc1 142434759 JWNSHDCTTNZQAP-FGZHOGPDSA-N 400.544 2.747 0 1 HFAF O=C(C[C@@H]1CNC(=O)c2cc(-c3ccnc(Cl)n3)cn21)NCC1CCCCC1 169332463 YJCCOUKVNAPQTP-OAHLLOKOSA-N 401.898 2.970 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)NCc2ccccn2)c1 169689075 OFIVDMDFRYKPSW-MXKXFIQMSA-N 407.470 2.792 0 1 HFAF CC(=O)O[C@@H]1C#CC=CC#CC[C@H]2C(=O)N(C(=O)NCc3ccc4ccccc4c3)[C@H]12 299806345 DVVQCOXTQJZEGG-ZLNRFVROSA-N 412.445 2.775 0 1 HFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccnc(Br)c3[nH]2)s1 587024157 OSWMTVPSRYZHLY-UHFFFAOYSA-N 411.285 3.510 0 1 HFAF FC(F)(F)c1ccn(Cc2cc(-c3nc4nc(Br)c[nH]c-4n3)no2)n1 587118562 OQEZLNBJRQXXFI-UHFFFAOYSA-N 414.145 2.986 0 1 HFAF COc1cc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)ccc1OCC(=O)NC(C)C 587219621 DMZSHSAOKSCTPB-UHFFFAOYSA-N 401.394 2.979 0 1 HFAF CS(=O)(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587370506 XNJOMVQFHXCZBE-GOSISDBHSA-N 405.447 2.684 0 1 HFAF COc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1C[S@](=O)CC(=O)O 587411389 ZIXXLWMLFFLSSJ-PBBNMVCDSA-N 417.483 2.800 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CC[C@H]1OC1CN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587434534 AGZGJPMFNBSCNT-JIGPKXGUSA-N 401.459 2.980 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccccn2)N1 587848232 HNANUYRSHMFHQS-PIGZYNQJSA-N 413.312 2.806 0 1 HFAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(N1)C(=O)N(Cl)c1ccccc12 962648304 ZLMGTPDUSMYDOG-PIGZYNQJSA-N 412.751 2.928 0 1 HFAF C[C@H]1CC[C@H](Nc2nc(N3CCOCC3)nc(O)c2-c2ccc3ccccc3n2)CN1 1772653368 JLYCKPIRZUJTPA-RDJZCZTQSA-N 420.517 2.786 0 1 HFAF O=C1c2cc(-c3ccnc(NCCO)n3)ccc2CN1[C@@H](CO)c1cccc(Cl)c1 1857579308 MXKZOOSGWALMQP-FQEVSTJZSA-N 424.888 2.891 0 1 HFAF O=S(=O)(NC[C@@]1(O)CCOc2ccc(F)cc21)c1ccc(Br)s1 1857602911 XTLSOCQZOMOOMT-AWEZNQCLSA-N 422.297 2.598 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@H]2O)c1 2356432232 UMHMGSDWQARRLJ-XOSAIJSUSA-N 411.380 2.508 0 1 HFAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 2356744850 MGLANNZNCGNTTA-BHDDXSALSA-N 413.587 2.807 0 1 HFAF O=C(O)c1cccc(-c2cccn([C@H](CN3CC[C@@H](O)C3)c3ccccc3)c2=O)c1 13488484 RRCYPFGGVWNPLO-IFMALSPDSA-N 404.466 2.870 0 1 HFAF CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](C(=O)O)C(C)C)n1 28456878 OYBGRDJWIRSUBL-FQEVSTJZSA-N 414.458 2.970 0 1 HFAF COc1ccc2c(=O)c(-c3ccc(OC[C@H](O)CN4CCOCC4)cc3)coc2c1 49037026 NVNHDIMZNAXCPO-QGZVFWFLSA-N 411.454 2.541 0 1 HFAF NCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1 95589619 DEVQUNLMSSZVOY-IBGZPJMESA-N 422.876 2.521 0 1 HFAF COC1=Nc2ccccc2C2=N[C@@H](CN3CCN(c4cccc(OC)c4)CC3)CN12 100740244 WNEXUODPGHXWKX-KRWDZBQOSA-N 405.502 2.596 0 1 HFAF COCCNC(=O)c1c(NC(=O)C23C[C@@H]4CC2C[C@H](C4)C3)sc2c1CCOC2 101500829 YYIXFVUXOLEZEW-QOLVUUTGSA-N 404.532 2.962 0 1 HFAF NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)/C=C/c1ccc(C(F)(F)F)cc1 148398143 NBSJYIDCWGJSJH-BQYQJAHWSA-N 424.397 2.905 0 1 HFAF O=C(Nc1ccc(C(=O)N2CCC3(CCCN3)CC2)cc1)N1Cc2ccncc2C1 167166665 FFLNRICJYUDWLZ-UHFFFAOYSA-N 405.502 2.988 0 1 HFAF CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(c5nncs5)CC4)ncn3)c2c1 225559174 ZAZWYHCPKJISGN-UHFFFAOYSA-N 422.518 2.985 0 1 HFAF CCCOc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=C[C@@H](C)[C@H](C)OC2=O 254112295 DEHQSNXODFGRBR-JGJJRYOWSA-N 404.459 2.626 0 1 HFAF O=C(c1ccc2nc([C@@H]3Cc4ccccc4S3)[nH]c2c1)N1CCN(CCO)CC1 587038528 ACDQXIFEDJNFDN-FQEVSTJZSA-N 408.527 2.703 0 1 HFAF C[C@@]1(CC(=O)N2CCOCC2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953626 JUFSAKUCGXLRHY-IBGZPJMESA-N 412.452 2.821 0 1 HFAF COC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963223722 HFXFHNPWWYCBKA-SNYIIPAISA-N 402.450 2.813 0 1 HFAF CCN(CC)c1nc(=Nc2cccc(C(=O)O)c2)nc(OCC(F)(F)C(F)F)[nH]1 1772628312 AKBYBQIPWPJVNZ-UHFFFAOYSA-N 417.363 2.861 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccccc4F)C3)n2)c1 1772634973 HHFMGOCCTBQNBO-UHFFFAOYSA-N 408.437 2.629 0 1 HFAF CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1C(=O)O 2356532679 UBDWLHPISVQREF-UXHICEINSA-N 411.502 2.685 0 1 HFAF COc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cccnc2)c(OC)c1 33821929 KQSZAAQGMXOBNB-UHFFFAOYSA-N 414.506 2.855 0 3 HFAF C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)CC1CCCC1 61929131 IVQNNIOZFUBJJQ-LJQANCHMSA-N 412.939 2.857 0 3 HFAF Cc1cc(NC(=O)CSc2nc3n(-c4cccc(Cl)c4)[nH]cc-3c(=O)n2)no1 103780204 VMWAIGXYAIDJKE-UHFFFAOYSA-N 416.850 2.741 0 3 HFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 4545975 YBKFQMSWLKTWKU-WBKMXMRLSA-N 414.502 2.918 0 1 HFAF CC(=O)Nc1ccc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)cc1 13823989 UHPOHDSTBWDELV-UHFFFAOYSA-N 420.513 2.843 0 1 HFAF O=C(NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)c1ccc[n+]([O-])c1 14995313 FBSRFUVHHZCCAP-JOCHJYFZSA-N 407.445 2.825 0 1 HFAF COc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(C)CC4)cc32)cc1 29205342 DYLWZBRISXVESV-UHFFFAOYSA-N 411.433 2.588 0 1 HFAF CN1CN(C)c2nc3n(Cc4ccccc4)c(O)c([C@H]4C=CCCC4)c(=O)n3c2C1=O 40466749 MZYFCPKOQUFIBT-INIZCTEOSA-N 419.485 2.553 0 1 HFAF NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 82158450 UMRZDMGZKKABKI-DHIUTWEWSA-N 418.541 2.962 0 1 HFAF COc1cc([C@@H]2C[C@@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O 85596683 AHXPKSKSYBVQBI-BQFCYCMXSA-N 420.458 2.657 0 1 HFAF biogenic,in-vitro CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1 95584275 XMDHRSATZNNZCZ-UHFFFAOYSA-N 408.439 2.643 0 1 HFAF Cc1ccc(C(=O)N2CCOCC2)cc1Nc1nccn1-c1cc(NC2CC2)ncn1 139716020 MCWRBCQMLPVIIZ-UHFFFAOYSA-N 419.489 2.761 0 1 HFAF CS(=O)(=O)NC(=O)c1ccc(OCC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c(Cl)c1 261144445 NOTJMGTYCFDGEE-NYYJTOMGSA-N 413.923 2.740 0 1 HFAF Cc1oc2c(c1-c1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)C(=O)CCC2 586903381 JNZDSAADBGFBDI-UHFFFAOYSA-N 415.471 2.671 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)cc(F)c3[nH]2)[C@@H](C)O)cc1 586937845 NWELEXDTXSDXHY-RFAUZJTJSA-N 413.858 2.764 0 1 HFAF COCCN(C)C(=O)C1CCN(Cc2cccc(NC(=O)c3cncc(C)c3)c2)CC1 1772597206 UOBZMJGPTDCSPA-UHFFFAOYSA-N 424.545 2.959 0 1 HFAF CC=C(COc1ccc(C[C@@]2(SC)C(=O)N(C)[C@@H](SC)C(=O)N2C)cc1)OC 2356378535 NZWZHIXHRIDHJO-AZUAARDMSA-N 424.588 2.837 0 1 HFAF CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)[C@@H](O)[C@@H]1O 2356549987 JBSMTOQVTJOQST-FLYNIGHUSA-N 410.551 2.888 0 1 HFAF COc1ccc(CNC(=O)CN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)cc1 6750276 GDTTWPKWKYDLBL-OAQYLSRUSA-N 403.438 2.873 0 3 HFAF CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(C)c2c1=O 2477370 IMTVMPHDDQUOBL-KBPBESRZSA-N 418.563 2.753 0 1 HFAF COC(=O)[C@H]1CCCCN1C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 11841248 HKYZZQFBRVKDIM-DYESRHJHSA-N 406.910 2.866 0 1 HFAF COC(=O)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2 13559643 OKYABJMUNNWPDJ-UHFFFAOYSA-N 419.529 2.919 0 1 HFAF CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CNC3)c(CCC)c2n1 14955615 QYLKBUCWXBJAGB-UHFFFAOYSA-N 410.478 2.682 0 1 HFAF CC[C@@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82208399 BPUDUDKPFZRSEN-QGZVFWFLSA-N 408.433 2.654 0 1 HFAF Cc1ccccc1Cn1cc(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)nn1 84588072 QYJUOLFAYKZTQA-OAQYLSRUSA-N 410.428 2.635 0 1 HFAF Nc1nc(OCCC2CC2)nc2c1NC(=O)CN2Cc1cccc(CN2CCCC2)c1 96934194 KKKIURSLALTOFX-UHFFFAOYSA-N 422.533 2.792 0 1 HFAF CC(C)C[C@H](C(=O)OC(C)C)S(=O)(=O)c1ncn(C(=O)N(C)c2ccccc2)n1 103176634 LFYFGQIKVHRPTL-MRXNPFEDSA-N 422.507 2.523 0 1 HFAF CN(C)C[C@H](Cc1ccccc1)c1cccc(CNS(=O)(=O)c2cn(C)cn2)c1 114242443 XFRGCVFDVSCQRH-NRFANRHFSA-N 412.559 2.787 0 1 HFAF C[C@@H](O)[C@H]1CN(C(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CCO1 224778415 LLTROHHXXKETDB-SPLOXXLWSA-N 422.460 2.754 0 1 HFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CSC)c(O)ccc3nc2-1 299820456 BLUNFCIRDUNREZ-QFIPXVFZSA-N 424.478 2.648 0 1 HFAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 299883753 RYBMVIVSXVHFNX-FRYIKTPZSA-N 414.502 2.603 0 1 HFAF O=C(O)c1ccnc(-c2cn([C@@H]3CCCN(C(=O)CCc4ccccc4)C3)nn2)c1 473137237 XDRMOUAMHZHFIV-GOSISDBHSA-N 405.458 2.835 0 1 HFAF COC(=O)C(=O)C[C@]1(c2ccncc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585191 CHJPWDCJNBFDGN-WMZHIEFXSA-N 419.389 2.777 0 1 HFAF COc1ccc2c(c1OC)[C@@]1(C(=O)Nc3ccc(CCC(=O)O)cc31)N(C)[C@H](C)C2 962628307 OWVOALFDJVHLRF-ZLOXQWCVSA-N 410.470 2.793 0 1 HFAF CCOC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963493015 USBAWSZVROAKQF-FDDCHVKYSA-N 408.454 2.896 0 1 HFAF CCOC(=O)[C@@H]1CN(c2ccc(C)cc2)C[C@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963557641 YCOGZDULDXWTTH-JXQFQVJHSA-N 424.497 2.503 0 1 HFAF CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCOc2ccc3c(c2)NC(=O)CC3)C1 1857744029 ZJCPSCHGZIVAIV-GOSISDBHSA-N 420.513 2.691 0 1 HFAF CCOC(=O)C(C(=O)OCC)C(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 2356283875 FHOWGJFZCKFFKU-UHFFFAOYSA-N 412.442 2.622 0 1 HFAF O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)c1cccc(Oc2ccccc2)c1 61926506 XDARSXGUBZMZDJ-YESZJQIVSA-N 413.455 2.766 0 3 HFAF CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)CC1 4239094 RXKZSFOGFFQEPP-UHFFFAOYSA-N 424.555 2.777 0 1 HFAF C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCCC(=O)O)c1ccccc1 5026269 OIUCZNMRBHIQDS-OAHLLOKOSA-N 416.499 2.870 0 1 HFAF CN(CCN1CCCCCC1)S(=O)(=O)c1ccc(I)cc1 13780039 HPEGOGUFFZNDIL-UHFFFAOYSA-N 422.332 2.788 0 1 HFAF O=C(N[C@@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2C1)c1ccco1 25197571 BOWWVJZOCRCJCF-TZMCWYRMSA-N 418.247 2.772 0 1 HFAF biogenic O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccncc1)CC2 28563731 HWBKBKKWKOQEOX-ZJSXRUAMSA-N 406.530 2.640 0 1 HFAF C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2ccccc2)cc1 40403486 BWCQGMDWAWERIV-FQEVSTJZSA-N 422.418 2.854 0 1 HFAF CCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C 64549556 ZIJDSUWMPDUJQO-UHFFFAOYSA-N 417.579 2.968 0 1 HFAF Cc1cccc(N2CCN(C(=O)CN3CCc4nc(C)cc(C)c4C3=O)C[C@@H]2C)c1 70461151 CVKFIHQXPOIMQU-IBGZPJMESA-N 406.530 2.742 0 1 HFAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2ccc(CN3CCOCC3)cc2)s1 84672269 YOYXDHVRNQEXGI-GOSISDBHSA-N 422.572 2.705 0 1 HFAF O=C(O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95900222 MPRUPAINZQILBH-IHMNZUQTSA-N 416.405 2.939 0 1 HFAF C[C@@H](NC(=O)[C@@H](N)[C@H]1CCCN1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167883 UQKLCBITTNCWHH-IPELMVKDSA-N 403.419 2.879 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N(C)CCn2cc(-c3ccc(F)cn3)cn2)c1 143664762 WQFVGTASYSVBKL-UHFFFAOYSA-N 405.437 2.746 0 1 HFAF CC[C@H](C)CC(=O)O[C@@H]1CC(C(=O)OC)=C[C@@H](OC(C)=O)[C@H]1OC(=O)[C@H](C)CC 238782985 AWFAFKMQWUSBCN-DVIICDOJSA-N 412.479 2.727 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2c2nc(-c4ccccc4)ncc2C[C@@]3(O)[C@H]1C5 253637764 XUUWKSLSKQMXRE-PYCFBYDPSA-N 413.477 2.768 0 1 HFAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438192 NMOTUGKCHLVXED-DOQJBMMISA-N 417.458 2.611 0 1 HFAF CCC12CN3CCN(CC(C3)[C@@]13N[C@H](C)Cc1ccc(F)c(Br)c13)C2 587792551 OTRUSCXDAULZMJ-HZWQSJRVSA-N 408.359 2.975 0 1 HFAF C=CS(=O)(=O)N[C@H]1CCCN(C(=O)COc2ccc(Cl)c3ccccc23)C1 621485888 RQCKJGCIAFFMHJ-AWEZNQCLSA-N 408.907 2.926 0 1 HFAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(N1)C(=O)Nc1cc(F)cc(F)c12 962641795 QCBJXEDMRJIZIW-DYVFJYSZSA-N 414.286 2.658 0 1 HFAF COc1ccc(C[C@]2(C(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962659083 FLGZSUCIXYMSON-DNQXCXABSA-N 420.465 2.865 0 1 HFAF N=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(=NCc2cccc(F)c2)[nH]1 1857648315 CMZKCKFASGXWJU-UHFFFAOYSA-N 401.270 2.945 0 1 HFAF CC1=C[C@H](CNC(=O)Cn2cnnn2)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2[nH]1 2356300146 AMJQTYPIKXMXOV-KSZLIROESA-N 407.522 2.763 0 1 HFAF CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H]1C[C@H](C)[C@@H](O)CC=C2C[C@@H](OC2=O)[C@H]1C(C)C 2356380823 RWUCPOWMFTVLIA-WCQOGACKSA-N 410.507 2.791 0 1 HFAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@H]3C(=O)C[C@@H]12 2356458127 HXLYBWISMCTBNI-HMWSRKNBSA-N 419.562 2.984 0 1 HFAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCOCC2)c1 2356747408 POZQLLWBYIXIPJ-ZHALLVOQSA-N 404.580 2.573 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](C)CO 791621 MTHYBIVFMTVUKO-HQDBYODNSA-N 416.562 2.933 0 1 HFAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccoc1 4081399 GTCDVQJQMNMLDM-JFIYKMOQSA-N 401.850 2.810 0 1 HFAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C 7996875 ITRJWOMZKQRYTA-WGONTRSLSA-N 402.487 2.561 0 1 HFAF NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)[C@@H](O)c1nc2ccccc2s1 13587015 NWLJULPLBSEPEW-YVWKXTFCSA-N 412.559 2.514 0 1 HFAF O=C(NCc1ccc(Cl)cc1)c1cn(CCO)c2sc(CCCO)cc2c1=O 13672766 ILSLXJXFTGBRED-UHFFFAOYSA-N 420.918 2.564 0 1 HFAF CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)nc2)cc1 28461592 OOQOQWMJQKVIAT-UHFFFAOYSA-N 406.577 2.915 0 1 HFAF CC(=O)Nc1cccc(C2CCN(c3[nH]c(=O)[nH]c(=O)c3Cc3ccccc3)CC2)c1 28708027 MKGGTBTUSGJGKY-UHFFFAOYSA-N 418.497 2.996 0 1 HFAF Cc1nc(C)c(-c2ccc3c(c2)CCC32CCC(Cc3nnn[nH]3)CC2)nc1C(N)=O 43206398 RYUVHHFBAIAIHW-UHFFFAOYSA-N 417.517 2.989 0 1 HFAF C[C@H]1CN(c2nc(N3CCOCC3)c3ccc(-c4ccc(O)cc4)nc3n2)C[C@@H](C)O1 49020081 BRPFRUKXQXEGNG-IYBDPMFKSA-N 421.501 2.848 0 1 HFAF CC[C@@H](CC(=O)N[C@@H](COC(C)(C)C)C(=O)O)n1c(N)nc2cc(Cl)ccc21 58651301 BFRFRPJXSNPOCU-JSGCOSHPSA-N 410.902 2.998 0 1 HFAF COc1cc2nc(N3CCC(CCO)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82125467 DLJCWDMNPPUCCX-INIZCTEOSA-N 416.522 2.837 0 1 HFAF Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cc(F)cc(F)c1)CC3 82196315 VSGXWJVBKBKOLN-UHFFFAOYSA-N 410.380 2.998 0 1 HFAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82208396 GPIZCMRDDXXRNZ-LEAZDLGRSA-N 420.550 2.983 0 1 HFAF C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2CN[C@@H]1CC[C@H](O)C12CCCC2 85547742 UANGJHFULMNWGH-RPMKWFSPSA-N 422.569 2.833 0 1 HFAF biogenic,in-vitro CN[C@H]1CCc2ccc(CNS(=O)(=O)c3ccn(C)n3)cc2[C@@H]1Cc1ccccc1 88260881 ZMJOEAQRUQLBHK-VXKWHMMOSA-N 424.570 2.759 0 1 HFAF Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(S(C)(=O)=O)c3)CC2)c1 95569306 OKNOGUMGMCQQLE-UHFFFAOYSA-N 404.561 2.621 0 1 HFAF CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)[nH]n1 95577693 BXERIDNAQJVEFF-HNNXBMFYSA-N 415.404 2.940 0 1 HFAF OCCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1 103242947 RHSIRKLMZPOXPT-UHFFFAOYSA-N 408.481 2.503 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@@H]3C2)n1 116825500 WQKTUXUEOIVLQH-IAGOWNOFSA-N 418.476 2.898 0 1 HFAF COCCNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704241 CWZWSPLRRXTDRE-QGZVFWFLSA-N 401.417 2.725 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCC[C@@H](N)[C@@H]3C)n2)n1 211056137 AVOZYOVWQGVLHZ-DOTOQJQBSA-N 400.490 2.897 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3c(N)ncnc3[nH]1)C(=O)OC2 586916284 XLKCCXIGFHBMSZ-WMZJFQQLSA-N 409.446 2.750 0 1 HFAF COc1cc2c3c(c1)O[C@@](C[C@H](C(=O)O)n1cncn1)(c1ccc(C)cc1)[C@@H](C2)C3=O 587430749 GQXQJOOSNMMTNH-IXFSTUDKSA-N 419.437 2.954 0 1 HFAF CCOC(=O)C(=O)C[C@]1(CC(C)C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 963001697 ZUTCWPNQAFBKLE-DJJJIMSYSA-N 417.836 2.981 0 1 HFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(NS(=O)(=O)C3CC3)c2cn1)c1ccccc1 1772647501 OPZCOQPAVSTUDV-LLVKDONJSA-N 400.464 2.745 0 1 HFAF Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCc3ccccc32)C1 250996234 VDHLGSOWCVRUEJ-MJGOQNOKSA-N 416.547 2.621 0 3 HFAF aggregator CN(Cc1ccccc1)C(=O)N1Cc2ncn(Cc3ccccc3)c2C[C@@H]1C(=O)O 13446607 YYOWGGJEASOOEN-OAQYLSRUSA-N 404.470 2.995 0 1 HFAF CCONC(=O)c1cn(C)c(=O)c(F)c1Nc1ccc(Br)cc1F 13679360 GSLVKBRGRSHUAU-UHFFFAOYSA-N 402.195 2.851 0 1 HFAF CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCNCC1)c1cc(Cl)ccc1-2 13795956 OCWIFAJBBGUVJM-UHFFFAOYSA-N 417.897 2.826 0 1 HFAF COc1ccc([C@H]2C=C3CNS(=O)(=O)[C@@H]3C[C@@H]2OC(=O)c2cccc(C)c2)cc1 13830798 RBNLTZJFDWGQEM-QHAWAJNXSA-N 413.495 2.945 0 1 HFAF Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(N)(=O)=O 33818911 WPXGIUPWYVACRH-UHFFFAOYSA-N 401.513 2.971 0 1 HFAF O=C(C1CCN(Cc2cccnc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 58575556 LHNYBBNJZKBKSE-UHFFFAOYSA-N 419.529 2.800 0 1 HFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)cc1 95716831 DRYIZASVXTYFJQ-QYWGDWMGSA-N 413.518 2.539 0 1 HFAF C=CC(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1 103254899 INYVTQNZEYWIPX-UHFFFAOYSA-N 415.519 2.521 0 1 HFAF N[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4ncccc4F)nn23)C1 142894014 DQTHXAXXKAPXNF-AWEZNQCLSA-N 404.453 2.997 0 1 HFAF NS(=O)(=O)c1cccc(F)c1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1 143471515 MEPCNOKPFQVUEG-BQYQJAHWSA-N 424.397 2.905 0 1 HFAF COc1ccc(Cl)cc1C(=O)N[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C 166049331 HWESNYSSTJZULU-IAGOWNOFSA-N 408.907 2.918 0 1 HFAF Cn1ccc2cnc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)nc21 218397903 NQMDFLAWMADNQY-NRFANRHFSA-N 414.513 2.861 0 1 HFAF Cc1cc(O)cc(-c2c(-c3cc(N4CC(O)C4)nc(-c4cccnc4)n3)cnn2C)c1 299839428 RQATZBGHUZEKOH-UHFFFAOYSA-N 414.469 2.801 0 1 HFAF Cc1nc(-c2nc(C(F)(F)F)no2)c(N)c2c1C(=O)N(Cc1ccccc1)C2=O 653755985 PJXSAPYMSMBIQU-UHFFFAOYSA-N 403.320 2.837 0 1 HFAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccc(Cl)nc1N1CCOCC1)NCC2 962928518 YTWUNUMBFLMUNI-LJQANCHMSA-N 400.910 2.509 0 1 HFAF CC(=O)OCC1(COC(C)=O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959759 PZTRCVCVBPXMFX-UHFFFAOYSA-N 415.408 2.678 0 1 HFAF O=C(NCCCn1ccnc1)c1cc([C@@]2(C3CC3)NCCc3ccc(O)cc32)c[nH]1 963354220 VGHZXEGZXWGWTG-HSZRJFAPSA-N 405.502 2.536 0 1 HFAF C[C@H]1CO[C@@H](c2ccc(=N)[nH]c2)CN1CCCCOc1ccc2c(c1)NC(=O)CC2 1857535584 QFHMBWDXZWRJJD-HRAATJIYSA-N 410.518 3.000 0 1 HFAF Cc1ncc(CO)c2cc(-c3nnc(Nc4ccc5c(c4)OCO5)s3)c(=O)oc12 2955436 DVKONIUEDMETRK-UHFFFAOYSA-N 410.411 2.980 0 3 HFAF O=C(c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1)N1CCc2ccccc2C1 4955991 WNVQEDCINZBALB-UHFFFAOYSA-N 415.493 2.693 0 3 HFAF CC1=Nc2ccccc2/C1=C/c1c(N)n2c(S(=O)(=O)C(C)C)nsc2nc1=O 103793253 YKOJMCNTNPKNCD-XYOKQWHBSA-N 415.500 2.562 0 3 HFAF CC(=O)OC[C@H](Cc1ccc2c(c1)OCO2)[C@H](CO)Cc1ccc2c(c1)OCO2 14437693 ZSECDNBADLTTJC-ROUUACIJSA-N 400.427 2.717 0 1 HFAF endogenous,in-man C[C@@H](C1CCC(N(C)C(=O)c2cccc(F)c2)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1 14963964 IWHCXFRFGBWWJN-KWAIJXEHSA-N 407.505 2.990 0 1 HFAF CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)N(O)C=O 26252502 CVMOEYXHQALNTG-SOLBZPMBSA-N 406.527 2.840 0 1 HFAF COc1cc2c(cc1OC)C(=O)N1C=C(c3ccccc3)C[C@H]1[C@H](S(=O)(=O)O)N2 49803534 QSYKQBWQFJJSJN-LPHOPBHVSA-N 416.455 2.599 0 1 HFAF CN(C)CCNC(=O)c1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1 66103049 DJYOQELQMOJWCC-UHFFFAOYSA-N 422.510 2.840 0 1 HFAF COc1ccc(C[C@@H]2CCn3nncc3COC[C@H](c3ccccc3)NC2=O)cc1 95662508 WNFNVPZQFJUKBE-SIKLNZKXSA-N 406.486 2.923 0 1 HFAF CC(C)n1cnc2c(Nc3ccc(-c4cncnc4)cc3)nc(N[C@H](O)CCO)nc21 103197168 AJLCOLFEZAFAFY-QGZVFWFLSA-N 420.477 2.721 0 1 HFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)CC1 104186593 SXPRMMUYDYEWLW-GGAORHGYSA-N 406.530 2.532 0 1 HFAF C[C@H](O)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 113089379 AJHWGQJFTXORPQ-VBKZILBWSA-N 410.449 2.613 0 1 HFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccccc1C(F)(F)F 143701021 JROIATIKNCJWJM-MDZDMXLPSA-N 406.407 2.765 0 1 HFAF O=C(N[C@@H]1COCC[C@H]1N1CCC(O)CC1)c1ccc(C(F)(F)F)cc1C1CC1 147660952 TZZIHPVKUXLZCT-RTBURBONSA-N 412.452 2.927 0 1 HFAF CCCCCNC(=O)CCC(=O)N[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169327890 MNYAANKXGZXDQZ-HXHSJNPESA-N 408.539 2.936 0 1 HFAF COc1cc([C@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc(OC)c1O 199664958 KLVSBBRWPFKCDD-OAQYLSRUSA-N 423.465 2.653 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)C[C@H](C)O)n3)C2)cc1 261080386 BOQQFVCXDDJGST-XGHQBKJUSA-N 412.534 2.753 0 1 HFAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@H]2C[C@@H]3C[C@@H]3C2)cc1F 261193305 ZZNMGCWAHOLZDT-YOWGUQMCSA-N 408.495 2.808 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CN(C(=O)OC(C)(C)C)CCC1(OC)OC)[C@@H](C2)C3=O 587438742 QVFBOSNLBQCCDG-YCRPNKLZSA-N 419.474 2.811 0 1 HFAF O=C1C[C@@H](c2ccc(S(=O)(=O)NCCCO)cc2)Oc2c1ccc1c2CCCC1 587534274 YGVCODOEDYPZQI-NRFANRHFSA-N 415.511 2.933 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C[C@@H](N)C(=O)O)(c2ccccc2N)N1 587746359 MSTOJNYEQZKIAT-RVSFGVKLSA-N 422.298 2.750 0 1 HFAF C[C@H](CNc1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1N)C(=O)O 1772590354 FBFLDVXVHNHLAA-SECBINFHSA-N 417.368 2.682 0 1 HFAF S=c1oc(-c2ccc3c(c2)OCCO3)nn1CN1CCN(c2ccccn2)CC1 1772622431 ZCBICGWUVASNNA-UHFFFAOYSA-N 411.487 2.818 0 1 HFAF Cc1c[nH]c(=Nc2ccnc3cc(-c4cnc(N5CCN(C)CC5)nc4)ccc23)cn1 1857605814 XFSLXBWEFZDQEM-UHFFFAOYSA-N 412.501 2.708 0 1 HFAF CC[C@H](C)CC(=O)O[C@@H]1CC(C(=O)OC)=C[C@H](OC(C)=O)[C@@H]1OC(=O)[C@@H](C)CC 2356489536 AWFAFKMQWUSBCN-LOVBUYMTSA-N 412.479 2.727 0 1 HFAF CC=C(C)C(=O)OC[C@](O)(COC(C)=O)c1ccc(COC(=O)[C@H](C)CC)cc1O 2356506052 ZTELBTFOOYVYJN-JLCFBVMHSA-N 422.474 2.742 0 1 HFAF C[C@@H]1[C@@H]2[C@H](C[C@]34[C@H]([C@](C)(O)CO)C[C@H](O)[C@]3(C)[C@H]24)[C@]23CC[C@](C)(O)[C@@H]2CC[C@]13C 2356833672 KIMRNGSVPSLPMD-KMBMVMCHSA-N 404.591 2.966 0 1 HFAF CCCCc1c(O)n(-c2ccccc2C)c(SCC(=O)N2CCOCC2)nc1=O 101670401 QSZURAGMENSEBZ-UHFFFAOYSA-N 417.531 2.540 0 3 HFAF O=C(NCCNC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 3948690 UCKHUNHXYMAFQM-UHFFFAOYSA-N 401.875 2.712 0 1 HFAF in-vivo Nc1nc(NC[C@H]2CCCN2Cc2ccccc2F)nc2nc(-c3ccco3)nn12 28386534 JMJYTTRYAMKCNV-CQSZACIVSA-N 408.441 2.577 0 1 HFAF CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](COC(=O)C[C@H](O)CC(=O)O)[C@H]21 29550119 IBEBWEGAFOWZMK-WFOUTHATSA-N 408.491 2.872 0 1 HFAF CC1CC(=O)N(CCCCN2CCN(c3nccc4sccc34)CC2)C(=O)C1 34186871 LKUJZLFUMLHSCS-UHFFFAOYSA-N 400.548 2.984 0 1 HFAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccccc2)[C@H]1c1ccc(O)cc1 58603054 WJJPDKPQZZEXIW-JTHBVZDNSA-N 410.470 2.989 0 1 HFAF COCCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1 82141810 LXKDWBCIPQHDHP-UHFFFAOYSA-N 410.430 2.844 0 1 HFAF c1ccc2nc(N3CCC(Oc4nccnc4N4CC5(COC5)C4)CC3)ccc2c1 96168702 SUMZGRWVINKMFE-UHFFFAOYSA-N 403.486 2.909 0 1 HFAF N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1 100773511 QLZXPKYWMKTROZ-ZJOBFFGXSA-N 415.431 2.892 0 1 HFAF Cc1ncccc1Oc1ncnc(O[C@H]2[C@@H]3CN(C(=O)OC(C)C)C[C@@H]2CO3)c1C 101409702 CUSGJPDCMHXABC-BPQIPLTHSA-N 414.462 2.904 0 1 HFAF CC(=O)NCCNC(=O)c1ccc(OCc2conc2-c2ccc(Cl)cc2)nc1 142168769 BEMBLBKVLJVNBD-UHFFFAOYSA-N 414.849 2.835 0 1 HFAF CON1C(=O)[C@@]2(C[C@@H]3N=C(/C(C)=C/c4ccco4)[C@H]4[C@@H]3CO[C@@H]2[C@@H]4O)c2ccccc21 238743638 CNXXPKCQDUHHFM-HZTWKUJBSA-N 420.465 2.748 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(N)nc(-c2ccccn2)n1 587868833 UQOSUHQOYUNXKY-UHFFFAOYSA-N 414.351 2.791 0 1 HFAF COC1(OC)CCOC[C@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188368 MKRFBBXNUUAVSB-DZGCQCFKSA-N 409.788 2.562 0 1 HFAF CN1CCN(c2ccc(Nc3nccc(Nc4ccccc4C(N)=O)n3)cc2)CC1 1772630247 KGHZEOXHTGLGEE-UHFFFAOYSA-N 403.490 2.815 0 1 HFAF Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 1857746054 BAXYWZLAFRQNMU-UHFFFAOYSA-N 419.894 2.508 0 1 HFAF C[C@@H]1CCCC=C[C@H]2O[C@@H](C[C@H](O)CC=CC=C[C@H](O)CC=CC=CC(=O)O1)[C@H]2O 2356456986 YWWAYEWLZVNRNN-BVKGHAHHSA-N 418.530 2.903 0 1 HFAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccc(F)cc1 61920931 CCGSWTBHJKIUPH-QGZVFWFLSA-N 415.509 2.985 0 3 HFAF O=C(NCCN1CCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1 3006170 ATERTEQSUKQQAP-UHFFFAOYSA-N 410.923 2.874 0 1 HFAF Cc1cc(C)c2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)sc2n1 6802729 NZFHQKGJRSWSKU-UHFFFAOYSA-N 400.479 2.563 0 1 HFAF CCOC(=O)N1CCN(c2nc(NCC(C)C)c3cc(OC)c(OC)cc3n2)CC1 82128449 CZRADQTYJZOGMW-UHFFFAOYSA-N 417.510 2.993 0 1 HFAF CNCOc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC 85626735 KDIXRGPYKJGXOR-LJQANCHMSA-N 417.502 2.851 0 1 HFAF biogenic,in-vitro COc1c(OCCCO)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO 85632999 WPRBWOYIVUPLSP-UHFFFAOYSA-N 416.426 2.697 0 1 HFAF biogenic,in-vitro c1ccc(Cn2cc(-c3ccc4[nH]nc(NCCN5CCOCC5)c4c3)nn2)cc1 146152453 JJFQGAIESNABDM-UHFFFAOYSA-N 403.490 2.614 0 1 HFAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3COC3)c2n1 207628281 SATXVBGBRZGLLQ-UHFFFAOYSA-N 403.446 2.988 0 1 HFAF Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1N2C 219414338 VHNNKJCKILGDNA-UHFFFAOYSA-N 424.486 2.534 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(C(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554604 IZJLPCCCRCQKTJ-MGPUTAFESA-N 406.337 2.880 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2C(=O)OC(C)(C)OC2=O)N1 587832897 LILCNLBHGAIWBI-QPFGOUBPSA-N 400.244 2.790 0 1 HFAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C[C@@H](O)CCN(C(=O)OC(C)(C)C)C1 963631435 DJCQCSNWJJNFFL-DFFLPILJSA-N 406.523 2.825 0 1 HFAF COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C=O)c3c2)CC1 1772650867 NHDFEXRNVMOWCZ-UHFFFAOYSA-N 421.501 2.696 0 1 HFAF COc1cc(Oc2cccc(Cl)c2CN=c2[nH][nH]c(=N)[nH]2)cc(OC)c1OC 1857579384 NLUDWBSQUYTPNT-UHFFFAOYSA-N 405.842 2.723 0 1 HFAF COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3c(cnn3C)c2)C1 1857771795 SBJKCLMWIUMEIM-UHFFFAOYSA-N 407.879 2.687 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(CNc5cc(OC)c(OC)cc54)[C@@H]3C[C@H]12 2356652883 TVGWKEGHPRMQLA-VVQCHDRNSA-N 414.502 2.553 0 1 HFAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccccc2C)c1 61928158 CNCUUBBCHFKELU-QFIPXVFZSA-N 414.527 2.650 0 3 HFAF CCCn1c(=O)c2c(nc(/C=C\c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O 13600452 UQGGPCQNHJCOPS-LUAWRHEFSA-N 412.490 2.904 0 1 HFAF COc1cccnc1N1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC1 26158014 KOESHJOJISMAQL-UHFFFAOYSA-N 414.550 2.702 0 1 HFAF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CO[C@@H](O)[C@@H]1Cc1ccccc1 26397462 RQJMBUCEYHNCIW-TUNNFDKTSA-N 412.486 2.683 0 1 HFAF Cc1ncsc1CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@H](C)CN2 82210903 AMRHJNMREXXZQO-GFCCVEGCSA-N 415.494 2.755 0 1 HFAF CC(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 116880978 HGDNRYBOAYQHNG-KDURUIRLSA-N 400.567 2.860 0 1 HFAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c[nH]c(=N)[nH]c-3n2)C[C@@H](C)O1 586969560 MILBALKERABGSE-VXGBXAGGSA-N 422.518 2.566 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1ccccc1OCC(=O)NC[C@H]1CCCO1)[C@@H](C2)C3=O 587432081 KDBRBMDTMOHXKH-VLVQHTJOSA-N 423.465 2.858 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@@]2(CC(N)=O)C(=O)O)N1 587750165 RSNYIQBROWNEHU-AQQIJUCISA-N 413.287 2.838 0 1 HFAF CC(C)[C@@]1(CS(=O)(=O)N(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587840965 OGJJWQXMFXWHFW-MEDUHNTESA-N 407.349 2.865 0 1 HFAF O=S(=O)(Nc1ncns1)c1cc(F)c(NCC23CCCN2CCC3)cc1F 1772599976 BRJWQEKEJOMSRV-UHFFFAOYSA-N 415.491 2.657 0 1 HFAF CCN1CCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)cc(F)c2F)CC1 1857635867 PMTQLEDSQKFNJU-UHFFFAOYSA-N 412.440 2.982 0 1 HFAF CS[C@@]1(Cc2ccccc2)NC(=O)[C@@](Cc2ccccc2O)(SC)NC1=O 2356791590 ISTWVTSUKTVELB-WOJBJXKFSA-N 402.541 2.542 0 1 HFAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCCO2)[C@H]1c1cccs1 6875580 UHFWWPXGJLNGRJ-RYGJVYDSSA-N 414.527 2.970 0 1 HFAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C=O)c1O2 13368181 LCFWKXRKWQLVPO-ZEVZRSQASA-N 402.487 2.895 0 1 HFAF biogenic COc1c(OC)c(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1OC 15271813 PRTCFQOQYWNVJL-UHFFFAOYSA-N 402.355 2.929 0 1 HFAF biogenic Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccncc4)no3)C[C@H]2C)c1 29043010 AKPOETSCZOWHEI-GOSISDBHSA-N 420.517 2.771 0 1 HFAF COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)CN1CCOCC1)CC2 35034056 YRKCKBYPMXFCFD-HSZRJFAPSA-N 414.477 2.649 0 1 HFAF O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)c2[nH]1 40413125 IZHKBZSQNNCNJV-UHFFFAOYSA-N 400.391 2.983 0 1 HFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95702203 YCIKGGMXARRCTQ-WMGGKRPOSA-N 422.591 2.830 0 1 HFAF C[C@H](NC(=O)[C@@H](N)[C@@H]1CCCN1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167882 UQKLCBITTNCWHH-MNEFBYGVSA-N 403.419 2.879 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4nc(C)no4)C[C@@H]3C2)n1 116825907 VVFSMYQBZMZJFX-HZPDHXFCSA-N 422.464 2.799 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4ncccc4c3[nH]2)[C@H](C)O)cc1 586938239 VOUTUBBIKGFGBZ-KPZWWZAWSA-N 412.471 2.520 0 1 HFAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc2N1 587122207 AQVVGYAKWARVTH-JVXZTZIISA-N 401.370 2.981 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccccn2)N1 587848231 HNANUYRSHMFHQS-GTNSWQLSSA-N 413.312 2.806 0 1 HFAF C[C@@H](O)CN1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1 653681030 HMPVZSQFMQBWOO-AVUWZVCYSA-N 417.460 2.626 0 1 HFAF Nc1nonc1[C@@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978041 QNKFTQGJSGECSM-SGTLLEGYSA-N 424.766 2.613 0 1 HFAF CC(C)(C)OC(=O)N1[C@@H](c2nnsc2Cl)c2scnc2C[C@@H]1C(=O)O 963148854 OYUDWMAPAKCWQJ-APPZFPTMSA-N 402.885 2.984 0 1 HFAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](OC(=O)NCc4ccccc4)CO[C@H]32)n1 25433169 FURRIMZVZZCQFA-KCITZHQASA-N 412.490 2.647 0 1 HFAF biogenic COc1ccc2nc(Nc3nc4cc(OC)c(OC)c(OC)c4c(=O)[nH]3)nc(C)c2c1 40916232 SLLRQZDJYKDOAI-UHFFFAOYSA-N 423.429 2.953 0 1 HFAF O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccccn1 64549670 OZMGCSCJAITGAV-UHFFFAOYSA-N 420.494 2.857 0 1 HFAF CC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 66097197 BFHZANLWUWANDR-UHFFFAOYSA-N 409.430 2.909 0 1 HFAF C[C@@H](O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1 84688156 JFAMDMWBNSKMDL-RHSMWYFYSA-N 421.463 2.766 0 1 HFAF O=C(CS(=O)(=O)/C=C/c1ccccc1)N1CCCN(Cc2ccsc2)CC1 95597043 YSZWSAPPIHWYLR-RIYZIHGNSA-N 404.557 2.868 0 1 HFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C 95701482 GXGOFMFIUNYHNH-XGHQBKJUSA-N 422.591 2.974 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3cc4cccn4cn3)ccc2F)(C(F)F)COC1 114876391 MPKZNNPGWQZKGY-IBGZPJMESA-N 403.364 2.574 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12 143879011 BEVPZSCSVBGHBS-AWEZNQCLSA-N 419.489 2.563 0 1 HFAF Cc1cc(C(=O)N2CC(OCCO)C2)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F 144726647 YEESNSRRBTYFAW-HXUWFJFHSA-N 407.388 2.607 0 1 HFAF CCOC(=O)C1=C(COC)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc(-n2ccnc2)c1 169714478 LZJQGHANHHDMBC-RBUKOAKNSA-N 411.458 2.683 0 1 HFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(F)cn5)CC4)nc3n2)C1)N1CCCC1 205300632 XHTODWDMVHIGKF-OAHLLOKOSA-N 423.496 2.670 0 1 HFAF Cc1ccc(-n2cccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ncc(F)cn2)C3)n1 226074038 WAKVQEFNAXGXRC-XIRDDKMYSA-N 408.437 2.577 0 1 HFAF CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5cc(OC)c(OC)cc5c4CCN(C2=O)[C@@H]13 238749713 PCPYDAZWNNZWEQ-URXRMLPKSA-N 412.486 2.799 0 1 HFAF C[C@@H]1CCCC=C[C@@H]2O[C@H](C[C@@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1)[C@H]2O 254121110 YWWAYEWLZVNRNN-XDGJCCQRSA-N 418.530 2.903 0 1 HFAF C[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O)c1ccccc1 299829471 KUWSTOUYKYDRMR-WMQCIHAUSA-N 413.518 2.675 0 1 HFAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(N)ncnc3[nH]2)CC1 587090918 BVXCWPZJDZHJSL-UHFFFAOYSA-N 416.404 2.740 0 1 HFAF COc1cc(N)c(I)cc1-c1nc2ccc(C(=N)N)cc2[nH]1 587178704 JDJVHCNMEJTPPS-UHFFFAOYSA-N 407.215 2.709 0 1 HFAF Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C(C)(C)c1ccccc1 1772572362 WFCMMVPBBUZTFU-UHFFFAOYSA-N 411.473 2.914 0 1 HFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1C[C@H](O)[C@@H](O)C1 1772657051 VYYZMFZEQATNPL-IRXDYDNUSA-N 419.359 2.619 0 1 HFAF CC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H](O)[C@H](O)C[C@@H]3[C@H]12 61946936 UOLLWPKEKVQFPK-JFVDPXIVSA-N 408.535 2.834 0 3 HFAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCCO2)[C@@H]1c1cccs1 6875583 UHFWWPXGJLNGRJ-YSSFQJQWSA-N 414.527 2.970 0 1 HFAF c1cncc(CCNc2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)c1 66260154 HYBWIVGSOZVRHJ-UHFFFAOYSA-N 401.474 2.906 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)NC[C@@H]1C 95688383 OTDLGAQSEPTCMV-MDOVXXIYSA-N 403.523 2.519 0 1 HFAF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CC3)C23CN(C(C)=O)C3)cc1 95794769 YRGCGKCFLOIZKP-GGAORHGYSA-N 420.509 2.660 0 1 HFAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)cc1 95797765 OSLTYJWFBYQFEZ-ZDXQCDESSA-N 420.509 2.660 0 1 HFAF O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1cc(Br)cs1 96282264 BEGAJSOBXUVZKP-ABAIWWIYSA-N 407.289 2.633 0 1 HFAF COc1cc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 110651110 MEDJARWJTSZASY-VQTJNVASSA-N 420.421 2.849 0 1 HFAF CC(C)OC(=O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)n1 115885562 IXVLTXDSDURRDF-PLNGDYQASA-N 403.382 2.790 0 1 HFAF O=C(NC[C@@H]1N=Cc2cncnc21)[C@H](c1ccccc1)N1C(=O)C[C@H]1c1ccccc1 195129905 NGFGSRCDWIVFJU-JTAQYXEDSA-N 411.465 2.781 0 1 HFAF CCC(CC)(NC(=O)c1ccc(N2CCC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC 206694221 PNKMGWWBPULYAC-UHFFFAOYSA-N 424.492 2.750 0 1 HFAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(I)cccc3[nH]2)o1 586931106 LJIGSKMFBXWUMW-UHFFFAOYSA-N 417.228 2.678 0 1 HFAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586939744 SLFYEKWLJPNAEV-AWEZNQCLSA-N 411.487 2.915 0 1 HFAF CCCc1c(O)ccc2c1O[C@H](c1cnn([C@]3(C)CCS(=O)(=O)C3)c1)CC2=O 587494070 WAQGZQIHWVOPAL-AZUAARDMSA-N 404.488 2.781 0 1 HFAF NC(=O)C[C@]1(C(=O)O)CCCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587575836 DQFCDOJYWTVQBY-WTNAPCKOSA-N 411.410 2.613 0 1 HFAF O=C(NCCc1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 618005101 WHNMEBOWQXNHHQ-YOEKFXIASA-N 422.912 2.981 0 1 HFAF COc1ccccc1N(CC(=O)Nc1ncc[nH]1)S(=O)(=O)c1ccc(C)cc1 653864140 LNENVQBSEFMQDV-UHFFFAOYSA-N 400.460 2.561 0 1 HFAF Cc1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3C[C@H]4C[C@H]3CN4C)n2)on1 1772587274 GXKBWVNTEUMNOU-CABCVRRESA-N 421.509 2.622 0 1 HFAF CN1C(=N)N[C@](C)(c2sc(-c3cccc(-c4ncno4)c3)cc2F)CS1(=O)=O 1772657009 RNFDJIKFQXXGSS-KRWDZBQOSA-N 421.479 2.619 0 1 HFAF COc1ccc(N(CCN)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 1857586003 VMRZGRNBAXBAMA-UHFFFAOYSA-N 413.474 2.897 0 1 HFAF N=c1nc(O)c2c(Cc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3)c[nH]c2[nH]1 1857589931 NQGAZNWSUPTLIO-UHFFFAOYSA-N 403.398 2.617 0 1 HFAF N=C(N)NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N 1857647711 ITMHCPYYAUUUAC-UHFFFAOYSA-N 411.441 2.615 0 1 HFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCCCC2)C[C@H]1C 2459398 MEAKPSSBENBXDR-LLVKDONJSA-N 401.326 2.921 0 3 HFAF CCc1ccc([C@H]2CN3C(=O)CN(CCO)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2138368 BKMLWUBYIIEORO-KBMIEXCESA-N 417.509 2.754 0 1 HFAF biogenic COc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)cc1 66099553 YNUBIFSGGSVUQL-GFOJFJKKSA-N 403.862 2.506 0 1 HFAF O=C(c1coc(-c2ccc3c(c2)OCO3)n1)N1CCC[C@H](C(=O)N2CCCCC2)C1 82081360 ORQBXKMHYNIPFP-INIZCTEOSA-N 411.458 2.935 0 1 HFAF CCOC(=O)C1=C[C@@H]2C(=O)c3cccnc3C(=O)[C@H]2C(c2ccc(N(C)C)cc2)=N1 84587416 UKKRFMICOLHJLG-FUHWJXTLSA-N 403.438 2.709 0 1 HFAF c1ccc([C@@H]2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)nc1 84651874 KLHCFRHKLZKQGQ-IBGZPJMESA-N 414.579 2.966 0 1 HFAF Cc1cc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)[nH]n1 261080403 BPEVFFQEIOZDFM-UHFFFAOYSA-N 403.446 2.851 0 1 HFAF Oc1nc(O)c2ccc(-c3cnc4[nH]cc(I)c4c3)nc2n1 587368914 BGBYDIOCRANCOQ-UHFFFAOYSA-N 405.155 2.584 0 1 HFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(NC(=O)C3CCC3)nc1[C@H]2CC(=O)O 2356820164 FIUBOQIGOFBUDN-FUZGAPCPSA-N 422.547 2.772 0 1 HFAF COCCCN1C(=O)[C@H](CC(=O)NCCC(C)C)[C@]2(C(=O)OC)CCCCC=C12 203464175 HQIVLNUWXDUYQB-HTAPYJJXSA-N 408.539 2.651 0 3 HFAF Cc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1 13836435 YBAUCGTYXKRKDX-VRDFFRDUSA-N 424.584 2.714 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2cccc(F)c2)CCO1 27714917 KLPJAMZEKUVCSX-OAHLLOKOSA-N 407.873 2.701 0 1 HFAF CS(=O)(=O)c1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1 36471131 TVSZXXQPRYYWQG-UHFFFAOYSA-N 406.419 2.981 0 1 HFAF COc1cc2c(cc1OC)C(=O)C(c1cc(OC)c(OC)cc1[N+](=O)[O-])=C(O)C2=O 38280647 HGEPOMTUNNTSJH-UHFFFAOYSA-N 415.354 2.978 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1cccc(C)c1 82160115 KKWIKGVKAIHJTP-CALCHBBNSA-N 409.534 2.800 0 1 HFAF CSCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101035006 GWUKJQSSVUJDMV-UHFFFAOYSA-N 415.496 2.631 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)NCc2ncccn2)n2c1COCC2)c1ccccc1 146057391 LIPCRXFRQODQPG-GOSISDBHSA-N 419.485 2.619 0 1 HFAF O=C(NC1CCC(O)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 147985608 CNSDQPQILIEBIM-FAFZWHIHSA-N 424.480 2.638 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@@H](n3cnc4c(N)ncnc43)O1)OC2 169371888 SLENKANPYVXVAP-JFTGJMIGSA-N 415.346 2.904 0 1 HFAF Nc1ncnc2[nH]c(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc12 587140860 HEJAAVLZYQRFEN-UHFFFAOYSA-N 402.386 2.681 0 1 HFAF CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O 653830188 AVCNNANJOCHIKF-IBGZPJMESA-N 418.515 2.638 0 1 HFAF N=C(NCc1cccc(-c2ccccc2)c1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653841686 YTPMOBIDLHWCBR-NRFANRHFSA-N 416.481 2.762 0 1 HFAF Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)NCCN(C)C)cc2c1 1911575172 DAPGTEFWLXXRFD-UNMCSNQZSA-N 404.514 2.592 0 1 HFAF NC(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cccc4c2OCO4)CCO3)C1 12132319 JPPMOXSXGUPUTG-IBGZPJMESA-N 423.513 2.507 0 1 HFAF O=C1CCCN1CCCN1C[C@H](C(=O)N2CC=C(c3ccccc3)CC2)CCC1=O 12711802 YPAUGCWGZZBJEB-OAQYLSRUSA-N 409.530 2.553 0 1 HFAF CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3cccc(C(N)=O)c3)n2n1 40918569 WYFHGTQDAVQSRM-UHFFFAOYSA-N 401.430 2.699 0 1 HFAF Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3ccc(C)cc3)o2)cc1 64564610 ACUWYJDDWGAVOH-UHFFFAOYSA-N 421.500 2.602 0 1 HFAF CC(=O)N1CCN(C(=O)c2cnc(N(C)CC(C)C)nc2-c2ccc(F)cc2)CC1 82140375 UJQIWZDNJQCIRQ-UHFFFAOYSA-N 413.497 2.679 0 1 HFAF CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@](C)(O)C[C@@H](C)[C@H]2[C@@]1(C)C(=O)CCOC(C)=O 85558213 FLFBDTRJVACJLZ-KMYTZFBOSA-N 410.551 2.924 0 1 HFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C 95711088 XAOCIXPYQVKKOC-AVYPCKFXSA-N 401.482 2.669 0 1 HFAF C[C@@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 103257210 VTPWDZUDVNYYBU-YOLCDMLRSA-N 416.521 2.719 0 1 HFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2ccc(NC(C)=O)nc2)c1F 114836148 OQUFFWRSVMOREL-UHFFFAOYSA-N 412.418 2.722 0 1 HFAF COc1ccc(Nc2nccn3c(-c4cccc(C(=O)NCCO)c4)cnc23)cc1 141467711 KJFRQMZFTZNVPA-UHFFFAOYSA-N 403.442 2.871 0 1 HFAF O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 169296352 WLSHBMZDASMLPX-MDZRGWNJSA-N 418.515 2.555 0 1 HFAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 587182172 MKMLTGGOMWOXRP-SNVBAGLBSA-N 423.258 2.984 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1cccc(OCC(=O)N4CCC(O)CC4)c1)[C@@H](C2)C3=O 587445894 YSVCTLFBFXWGKM-CYFREDJKSA-N 423.465 2.546 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)N1 587752017 PQDLKLREQNNSAX-NSPYISDASA-O 419.274 2.944 0 1 HFAF COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ncccc2F)CC1 653719106 QEUPQTFBXOQKEA-UHFFFAOYSA-N 405.437 2.685 0 1 HFAF Cc1ccnc2c3c(nn12)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3 653883177 WHCJCQWHYSCOHH-XTDINYQCSA-N 403.408 2.628 0 1 HFAF CNC(=O)COc1ccc([C@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1OC 962631015 IXWVLOGGILMUFV-FPTDNZKUSA-N 414.502 2.803 0 1 HFAF NC(=O)N1CCc2sccc2[C@H]1c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 962701246 AHZGYGMYXYCVHO-KRWDZBQOSA-N 403.485 2.682 0 1 HFAF CC(=O)Nc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc1 1857584827 XIGKOXQBXMHDTR-HXUWFJFHSA-N 401.369 2.573 0 1 HFAF COc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 1857655610 QBCRVDFHLRIWBY-UHFFFAOYSA-N 415.475 2.585 0 1 HFAF O=C(N[C@@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2C1)c1cccc(F)c1 2356321557 AQZABGIUWANMIX-PBHICJAKSA-N 401.825 2.834 0 1 HFAF O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)NCc1ccco1 3241082 KSQFSETXQMMQHW-UHFFFAOYSA-N 420.468 2.615 0 3 HFAF CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC(=O)[C@H]4CCCO4)cc3)CC2)cc1 4057449 MSHPIEADWLBKFT-JOCHJYFZSA-N 421.497 2.969 0 3 HFAF N[C@H](COCc1ccccc1)c1csc(Nc2cc(NCCCO)ncn2)n1 61926103 UJZDYKDMMPRLNJ-OAHLLOKOSA-N 400.508 2.688 0 3 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C 768441 GRGDJBKVDRNJQP-WXAXTOITSA-N 402.535 2.662 0 1 HFAF NC(=O)c1cc(NC(=O)Nc2ncccc2OCc2ccccc2)cc(C(N)=O)c1 13680255 CXHFJXDBNWSCJH-UHFFFAOYSA-N 405.414 2.502 0 1 HFAF COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c(O)cc1O 15271585 IKNBPJWJECAJSX-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic C/C=C(\C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 84742469 IHOCALMSRARKDJ-GIDUJCDVSA-N 423.535 2.833 0 1 HFAF COc1cc(-c2nc3sc4c(c3c(=O)n2C(N)=O)CCCC4)cc(OC)c1OC 96928921 QKKUBRKDLFVGQZ-UHFFFAOYSA-N 415.471 2.956 0 1 HFAF CCN(CC)c1ccc(-c2cn3c(=O)c4ncn([C@H]5C=C[C@@H](CO)C5)c4nc3[nH]2)cc1 101888064 VZUJXWBYBIZGPW-QAPCUYQASA-N 418.501 2.995 0 1 HFAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C\Cc2ccccc2)CC1 103225225 IIWYJZIIZNWOMN-POUSAUBHSA-N 407.558 2.822 0 1 HFAF C[C@@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3ccc4cc[nH]c4c3)nc12 143926381 GKWDEEDUAOXXQS-CQSZACIVSA-N 419.489 2.563 0 1 HFAF CCOC(=O)[C@@H]1CCC[C@@H]1n1c(=O)cc(O)n(CCc2cccc(Cl)c2)c1=O 169729799 RLVYVOMTIGRWBL-CVEARBPZSA-N 406.866 2.516 0 1 HFAF CS(=O)(=O)Nc1ccc(-c2nc3ncc(I)cc3[nH]2)cc1 586950314 FHYDDQRNLOBDIN-UHFFFAOYSA-N 414.228 2.601 0 1 HFAF O=S(=O)(NCc1nc2cc(Br)ncc2[nH]1)c1ccc(F)c(F)c1F 587134376 QFIJXUVUHIAIQE-UHFFFAOYSA-N 421.198 2.616 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N3CCN(C)CC3)nc2)N1 587769670 ZDBOIYPRVAKIHG-SGTLLEGYSA-N 420.330 2.754 0 1 HFAF COC(=O)c1c[nH]c2cc(CCN3CCN(Cc4ccccc4)CC3)ccc2c1=O 1772588676 JEESJOIMLZHFEE-UHFFFAOYSA-N 405.498 2.675 0 1 HFAF CN(C[C@H]1Cc2c(cccc2N2C[C@H]3C[C@@H]2CN3)CN1)[C@H]1CCCc2cccnc21 1857641048 FUIQAGUAFJESOC-CTVDGRRTSA-N 403.574 2.656 0 1 HFAF COc1ccccc1C(=O)N1CCN2[C@@H](CN(C(=O)c3ccccc3)CC2(C)C)C1 2356302790 BGFKQPAAYJCZIP-LJQANCHMSA-N 407.514 2.756 0 1 HFAF CC[C@]1(C)C(=O)[C@@H](CO)[C@H](c2c(O)c(C)c(C)oc2=O)c2c1oc(C)c(C)c2=O 2356332232 BENLGGSSMMCRCK-FBJOKTGGSA-N 402.443 2.523 0 1 HFAF CON1C(=O)[C@@]2(C[C@H]3N=C(C(C)=Cc4ccco4)[C@H]4[C@@H](O)[C@H]2OC[C@H]43)c2ccccc21 2356507553 CNXXPKCQDUHHFM-RSADMVKBSA-N 420.465 2.748 0 1 HFAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@@H]([C@@](C)(O)C1CCNCC1)O3 2356709233 UFLAFJMUIQOVFQ-CVDCTZTESA-N 415.486 2.602 0 1 HFAF NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 13832051 GMXWKYHLBDDQIN-UHFFFAOYSA-N 407.514 2.998 0 1 HFAF C[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948201 DZQZMWCSSIDVJG-DCPHZVHLSA-N 404.507 2.758 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)[C@@H]1CCc2ccccc2O1 26989212 TWIQYZOINONAFU-PQTMSYAVSA-N 416.514 2.856 0 1 HFAF Cn1c(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc2ccccc21 28879004 JPGUIIUJCUZNNK-UHFFFAOYSA-N 417.513 2.888 0 1 HFAF COc1cc(Nc2nc(NCc3ccco3)n3ccnc3c2C(N)=O)cc(OC)c1 40395556 KQLMFPACBDBFHV-UHFFFAOYSA-N 408.418 2.794 0 1 HFAF O=C1CN2C(=NN1)C1=C(N=C2c2ccccc2)N(c2ccccc2)C(=O)N2CCC[C@H]12 45258871 ZZLZYIDDIKTHQM-QGZVFWFLSA-N 412.453 2.508 0 1 HFAF O=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)[C@@H]1C[C@@H]1c1ccccc1 72136249 RAIGVSKXRNPXFV-WOJBJXKFSA-N 402.498 2.796 0 1 HFAF CCc1nc(C(=O)N2CCC[C@H]2C(=O)NCc2cccc(OC)c2OC)cs1 82072839 FUJXUAFOLWOSNA-HNNXBMFYSA-N 403.504 2.644 0 1 HFAF Cc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1 95602470 SFWLGYOMOJOLFV-UHFFFAOYSA-N 415.304 2.718 0 1 HFAF in-vitro C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C 95701483 GXGOFMFIUNYHNH-LZJOCLMNSA-N 422.591 2.974 0 1 HFAF CCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)Nc1cccc(OC)c1)C2 95794847 LFJNQNFSRXKIEY-TZIWHRDSSA-N 409.486 2.678 0 1 HFAF C[C@H](O)CNc1ncc(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)c(C2CCCC2)n1 101585166 AMSDAXGEMBQOCX-KSTGJYLISA-N 414.550 2.596 0 1 HFAF Cc1ccc(N2CCCC2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ncc(F)cn2)C3)n1 473162469 CSTPGELOUGJKMU-NJAFHUGGSA-N 411.481 2.991 0 1 HFAF Cc1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 586959878 LNAVVJHUSRCLCL-UHFFFAOYSA-N 424.482 2.813 0 1 HFAF O=S(=O)(c1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1)N1CCOCC1 587163946 VOTWRXAIEOVVKK-SJORKVTESA-N 401.463 2.994 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587774061 LDHVEOSFZAMPAH-WLRWDXFRSA-N 421.266 2.893 0 1 HFAF C[C@@H](N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1)C(=O)Nc1ccc2[nH]ccc2c1 1911583360 JJEZLGDVSPPGRA-GFCCVEGCSA-N 405.462 2.989 0 1 HFAF Cn1ccnc1CN1CC[C@](C)(O)[C@H](NC(=O)C2CCCC2)[C@H]1c1cccs1 2356288343 BBDMFPBISXYYCL-SBHAEUEKSA-N 402.564 2.855 0 1 HFAF COc1ccc2c3c1O[C@@H]1[C@@H](OC(=O)c4cccnc4)CC[C@@H]4[C@@H](C2)N(C)CC[C@]314 2356331219 GTGRMWCOZHEYRL-SIZDMZPNSA-N 406.482 2.985 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2[C@H](O)[C@H](O)CCC(=O)O 2356368293 JHBLUEHIRYMJOU-VVHMHVBESA-N 424.578 2.564 0 1 HFAF COC1=C(C)C(=O)OC1=C1O[C@@H]2CCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@H]3[C@H]2[C@H]1C 2356390714 JDGNFRYDHRYXNL-GQFVLOQASA-N 417.502 2.905 0 1 HFAF COc1ccccc1-c1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)ccn2n1 61925489 BJIIVNOFXPSDRO-UHFFFAOYSA-N 423.498 2.707 0 3 HFAF CC[C@@H](C)NC(=O)c1sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c2c1C 2922505 WKKIQAAXCMPMIQ-OLZOCXBDSA-N 404.536 2.696 0 1 HFAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4075563 ALSLVIVUQLSWTO-URVUXULASA-N 420.513 2.629 0 1 HFAF O=C(O)CC[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cccn21 13781429 NPVYXBLRLOVHRN-CQSZACIVSA-N 409.211 2.978 0 1 HFAF CCc1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1 27216650 SQXFHXNTBVZDLU-IBGZPJMESA-N 415.534 2.900 0 1 HFAF O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN[C@@H](CF)C3)c(F)cc2c1=O 29240001 DNKSGIWPLHFKSS-ZDUSSCGKSA-N 417.387 2.715 0 1 HFAF CN1CCN(Cc2cn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3s2)CC1 40421838 GJCZOLCADXPMSY-UHFFFAOYSA-N 423.521 2.989 0 1 HFAF Cc1csc2ncnc(N3CCC(NC[C@@H](O)COc4ccc(O)cc4)CC3)c12 64540065 UUQDFZFJDFMLHW-QGZVFWFLSA-N 414.531 2.704 0 1 HFAF C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccncc5)c4)nc3n21 72315084 BYNSQSZIQPYTMV-CQSZACIVSA-N 415.457 2.623 0 1 HFAF NCCNC(=O)c1cc2c([nH]c3ccc(O)cc32)c(C(=O)c2c[nH]c3ccccc23)n1 73141064 TVWUABCKLTZHLL-UHFFFAOYSA-N 413.437 2.823 0 1 HFAF CCNc1nc(Nc2cc(Cl)ccc2C)nc(N2CCN(CCN(C)C)CC2)n1 73222719 QVDNZOMBBAANOX-UHFFFAOYSA-N 418.977 2.692 0 1 HFAF CC(C)[C@@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82224302 YLDVPTFSTYWOEX-IBGZPJMESA-N 424.476 2.965 0 1 HFAF COc1ccc(C[C@H]2CCn3nncc3COC[C@H](c3ccccc3)NC2=O)cc1 95663164 WNFNVPZQFJUKBE-DENIHFKCSA-N 406.486 2.923 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)NC[C@@H]1C 95679211 KEOHYABIBOQBRE-GCKMJXCFSA-N 417.550 2.909 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95689682 YNEIZQUEDXPWMX-DMPWYTOCSA-N 417.550 2.861 0 1 HFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O2 95712870 TVGOSNOHOGGIBP-XFQAVAEZSA-N 413.518 2.539 0 1 HFAF CN([C@@H]1CCC2=C(C1)[C@@H]1C=CC=C[C@@H]1N2CC(=O)O)S(=O)(=O)c1ccc(F)cc1 101276497 DQHOYVVIVFHEBF-AYBZRNKSSA-N 418.490 2.764 0 1 HFAF C[C@H]1CCC[C@@H](NC(=O)c2ccc(C/N=c3\c(N4CCCC4)c(O)c3=O)cc2)[C@@H]1C 102941442 STWMCHDWLKCUEX-LABCPVQISA-N 409.530 2.884 0 1 HFAF Cc1nc(N)nc2c1cc(-c1ccc3c(c1)OCCO3)c(=O)n2[C@H]1CC[C@H](O)CC1 140552381 JWSHRTLBVPHIIM-GASCZTMLSA-N 408.458 2.596 0 1 HFAF C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc(F)c1 205028972 RIYAWYHUINNKHQ-FSKGUYTJSA-N 421.436 2.796 0 1 HFAF Cc1cnc(N)c(-c2cn(C)c3cc(S(=O)(=O)Nc4ncns4)ccc23)c1 205426383 VRPIWMZJPXYBAV-UHFFFAOYSA-N 400.489 2.783 0 1 HFAF COC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2n1 586945681 LGUHQHDQCJNJRQ-UHFFFAOYSA-N 418.456 2.545 0 1 HFAF CCOC(=O)C1=CN(C)C(=O)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587769477 BEFYQGLURNGXOU-XTZNXHDOSA-N 411.271 2.627 0 1 HFAF O=C(Cn1cnc2cc3c(cc2c1=O)OCCO3)c1cccc(Br)c1 653709723 UFDQGIISZJEPQD-UHFFFAOYSA-N 401.216 2.813 0 1 HFAF O=C(O)CCCC1(CCCC(=O)O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963230915 QULNEVIBWLXMBX-QGZVFWFLSA-N 400.431 2.539 0 1 HFAF COc1cc2nc(N(C)C3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC 1772607627 YZKSFIDWZNHYLM-UHFFFAOYSA-N 415.538 2.768 0 1 HFAF Cc1c(C(=O)N2CCC[C@@H](Oc3ccccc3)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857604081 UZIGYAFOAARUMC-QGZVFWFLSA-N 419.485 2.849 0 1 HFAF COC(=O)[C@@]12CO[C@H](O)[C@]3(CC[C@@H]1OC(C)=O)[C@@H]2CC[C@H]1[C@@H](C)c2ccoc2C[C@H]13 2356486824 FPDAFBQOLXOEHH-GFNNUPJBSA-N 418.486 2.802 0 1 HFAF C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356803175 WUKQFRXLEVCBFW-ZXHDQKQSSA-N 422.562 2.977 0 1 HFAF COC(=O)[C@@H]1N=C(c2ccc(OC)cc2)O[C@]12C(=O)N(C)c1ccc(Cl)cc12 95600585 KPODBNHRSSRHGH-JXFKEZNVSA-N 400.818 2.539 0 3 HFAF CC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1 6730488 DVRWFFAPSROPAY-UHFFFAOYSA-N 414.483 2.601 0 1 HFAF Cc1c(C(=O)N(CCO)C(C)C)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12030134 HJNNISCBGKTFRH-UHFFFAOYSA-N 405.502 2.969 0 1 HFAF C[C@@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccccc1 13678782 YRHPMZVDWXFYJY-CQSZACIVSA-N 418.453 2.638 0 1 HFAF O=C(CC(F)(F)F)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 27315150 OCSJSRFFZUGWMT-JQWIXIFHSA-N 417.359 2.581 0 1 HFAF O=c1[nH]nc(CN2CCO[C@]3(CC[C@H](c4ccccc4)CO3)[C@@H]2c2ccccc2)[nH]1 36323618 OFVLRXHTQBIQPR-RRPUWOKSSA-N 406.486 2.962 0 1 HFAF CC(C)OC(=O)N1C[C@@H]2c3cn[nH]c3C[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 45285382 JEUCIDTXVVTLJA-CXAGYDPISA-N 424.910 2.580 0 1 HFAF COc1cc2nc(N3CCOCC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128644 AAQIBVPKUAKQIX-UHFFFAOYSA-N 410.474 2.844 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)NC[C@H]1C 95688387 OTDLGAQSEPTCMV-SXGZJXTBSA-N 403.523 2.519 0 1 HFAF COCC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)Nc3ccccc3Cl)C[C@@H]21 95893597 AHKKRHXQGCOZQV-NLWGTHIKSA-N 415.877 2.694 0 1 HFAF COCCN1C(=O)[C@@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(OC)CC1 146789653 VVAPMAXSFKLICB-VZTJNBFISA-N 421.541 2.578 0 1 HFAF O=C(Nc1ccc(O[C@@H]2CCN(C(=O)[C@@H]3CCCO3)C2)cc1)N1Cc2ccncc2C1 166032333 VEASUYIINLQDCM-RTWAWAEBSA-N 422.485 2.788 0 1 HFAF CCOC(=O)[C@@]1(C)N[C@@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 169301344 UKYLHSHAERUDPP-VWXURSGXSA-N 414.483 2.529 0 1 HFAF COc1cccc(/C=C/C(=O)N2CCN(c3nn4cnnc4c4ccccc34)CC2)c1 169312450 OYADQBROZROTNI-MDZDMXLPSA-N 414.469 2.648 0 1 HFAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-c2ccccn2)cs1 224414776 QFPWOOCYUXQWLJ-GXTWGEPZSA-N 410.507 2.519 0 1 HFAF C[C@@H]1CCC[C@@H]2O[C@H]2C=C[C@H](O)C[C@@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1 254112261 CZLKSWQTORVBNM-GSKAWHTLSA-N 418.530 2.903 0 1 HFAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(CCO)cc2[nH]1 586938188 VJEFCKCRLQXZIM-QGZVFWFLSA-N 405.545 2.870 0 1 HFAF COC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c2n1 586954311 GUEVYKOTOTURAE-UHFFFAOYSA-N 414.487 2.621 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1c2cnn1C 587760959 RKANZWDMYTYPCG-DYBLOJMWSA-N 421.270 2.518 0 1 HFAF Cc1cc2c(cc1F)[C@]1(NCC2)[C@@H]2CN(Cc3ccccc3)C[C@H]1CS(=O)(=O)C2 962092974 OHKCQCBFBWWYNN-NPHXMPSESA-N 414.546 2.652 0 1 HFAF COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)Cc2ccccn2)[C@@]12C(=O)Nc1ccccc12 1772596894 RETMIFWDYTXNLO-WVMBUTMQSA-N 421.497 2.908 0 1 HFAF C[C@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cncnc4)cc3n2)C[C@@H](C)O1 1772604427 YTUMHZNWOGDSNT-OKILXGFUSA-N 412.519 2.599 0 1 HFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccc(F)cn3)cs2)CO1 1772632903 QQBRRRLRJBDPNK-YMNVWFMLSA-N 407.496 2.821 0 1 HFAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4cccc(F)c4F)C(=O)[C@H]3[C@@H]3CCCN32)cc1 1857575463 CBOOUFFHEOPQAZ-JPLJXNOCSA-N 424.451 2.569 0 1 HFAF COC(=O)[C@@H]1COC[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21 2356550118 LCQMZZCPPSWADO-BMGTVUPLSA-N 400.475 2.540 0 1 HFAF O=C(NC1CCCC1)[C@@H]1c2ccccc2OCC(=O)N1Cc1ccc2c(c1)OCO2 95600388 GICQCBBXILFSFE-QFIPXVFZSA-N 408.454 2.936 0 3 HFAF CCOc1ccc2nc(COc3ccc(C[C@H]4SC(=O)NC4=O)cc3)n(C)c2n1 1485035 BHNIQYLHLZTUAN-OAHLLOKOSA-N 412.471 2.840 0 1 HFAF COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@H](C)C(=O)O)ccc23)cc1 6074542 WUMXSDCILMCBJZ-CYBMUJFWSA-N 411.410 2.745 0 1 HFAF biogenic NC(=O)c1cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccnc2)cs1 6902249 CXOHYLPRLYUUFJ-UHFFFAOYSA-N 405.476 2.772 0 1 HFAF COc1ccc(C(=O)NCCCn2cccn2)cc1OC1CCN(C(C)C)CC1 12702223 LJGFBNCFSWJTFQ-UHFFFAOYSA-N 400.523 2.963 0 1 HFAF Cc1cccc(Cl)c1Nc1nc2ccc(N(CCO)CCO)nc2n2cncc12 13582090 IMRLIAGZFWEFLM-UHFFFAOYSA-N 412.881 2.774 0 1 HFAF COc1ccc([C@H]2C=C3CNS(=O)(=O)[C@@H]3C[C@@H]2OC(=O)c2cccs2)cc1 13830713 RJCSJNITFSDJLI-SOLBZPMBSA-N 405.497 2.698 0 1 HFAF CCOC(=O)N1CC[C@@H]2c3c(nc(-c4cccc5c4COCO5)[nH]c3=O)S[C@@H]2C1 28524490 AFUNLNDYNHXVMA-SWLSCSKDSA-N 415.471 2.724 0 1 HFAF COc1ccc2c(c1)[C@H](CN1CCC3(CC1)C(=O)NCN3c1ccccc1)CCO2 36248134 BMPFOIOFNWMANH-SFHVURJKSA-N 407.514 2.990 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@H]3CN(Cc4ccc(C(=O)OC)cc4)CC(=O)N3[C@H]2CO)cc1 95871419 OIICJFUHGYYGBQ-DZBXIVBCSA-N 420.509 2.677 0 1 HFAF O=Cc1ccc(OCc2cn(CCCCN3C(=O)C(=O)c4cc(F)ccc43)nn2)cc1 103265201 AICSOWZHACKXOU-UHFFFAOYSA-N 422.416 2.818 0 1 HFAF O=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1)N1CCCCC1 299834517 YMNFXPJEGRYREK-NMOFPLQQSA-N 420.509 2.763 0 1 HFAF COC(=O)c1cc2[nH]c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)nc2cc1OC 586928942 ORMCFTVFUSFCRI-UHFFFAOYSA-N 423.878 2.832 0 1 HFAF CCCS(=O)(=O)N1CCC(c2nc3cc(Br)c(C)nc3[nH]2)CC1 586951893 ATHGDZLINNDESR-UHFFFAOYSA-N 401.330 2.948 0 1 HFAF NC(=O)c1cc2c(nc1O)CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579480 NXBCPECTOSEAOA-FDDCHVKYSA-N 418.405 2.785 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)N3CCCC3=C2C(=O)O)N1 587791736 MVVRSPCJRADVSV-DYBLOJMWSA-N 409.255 2.683 0 1 HFAF COC(=O)CSC[C@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963144777 MKRMNGXCCDFQDD-APPDUMDISA-N 416.521 2.511 0 1 HFAF CN(C)C(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2csc(CN)n2)c1 1857578262 AZWCNVFCWFDPET-UHFFFAOYSA-N 401.513 2.803 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NC2CCCCC2)C[C@H]1O 2356762502 ARJMXHFTWIBDHG-MYDTUXCISA-N 411.546 2.878 0 1 HFAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1 767992 PPZNLLMXWQTCFE-PZJWPPBQSA-N 413.905 2.880 0 1 HFAF N[C@@]1(C(=O)O)[C@H](OCc2cccc(Oc3ccccc3)c2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582172 HNMYCSRCDSCLRO-ZUKOONMSSA-N 401.390 2.589 0 1 HFAF COc1ccc(Cl)cc1NC(=O)CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31 13846328 GBMHRPRDDQCAOV-KUYMHIFUSA-N 400.862 2.730 0 1 HFAF COc1cc2c(c(CCC(C)(C)O)c1OC)O[C@H]1c3ccc(O)cc3OC[C@@]21O 14713083 WBVOLBHXLNDIRL-RBBKRZOGSA-N 402.443 2.827 0 1 HFAF biogenic N[C@@H]1CCN(C[C@H](NC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3s2)C1 23358566 BBBYWFUMYGUGBH-AEFFLSMTSA-N 424.526 2.807 0 1 HFAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(N)c1 36088272 BJWCHPTVHBYZPV-UHFFFAOYSA-N 416.420 2.887 0 1 HFAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc(C#N)c4)CO[C@@H]32)n1 36368914 QHGLODQWKYWOSP-UKBAYJJMSA-N 423.473 2.841 0 1 HFAF biogenic CC(=O)N1CCN(c2cc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1 45283395 GLRLTCIJLBXDEU-UHFFFAOYSA-N 422.460 2.678 0 1 HFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)CCC)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95728955 AZEFQNZBMHDYOQ-GTQOYAPXSA-N 410.580 2.830 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CCN(C(C)=O)CC1 95793792 IWFASINRCAEYOX-OAQYLSRUSA-N 411.546 2.826 0 1 HFAF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95797390 LKCDYCQBCWISJY-XJUOHMSHSA-N 408.473 2.790 0 1 HFAF CNC[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95861090 NQJCYDIBEOZMBZ-CKJXQJPGSA-N 417.550 2.645 0 1 HFAF CC(C)Nc1nc(-c2ccc(CCN3CCOCC3)cc2)cc2ncn(C)c(=O)c12 115621991 YDBCQMZZCYXRJA-UHFFFAOYSA-N 407.518 2.691 0 1 HFAF CS(=O)(=O)N(CCCCCCC(=O)O)CCC[C@H](O)COc1ccccc1 139897582 WIXWFHQNKGGSHM-KRWDZBQOSA-N 401.525 2.503 0 1 HFAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)Oc1ccc(Br)cc1 169294014 YXLOWKBVOAIKOB-FLMUCADWSA-N 416.271 2.798 0 1 HFAF O=C(c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1 169704133 DSYTUISCOWQTPC-RDTXWAMCSA-N 413.428 2.556 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cccnc3C)c(=O)n(C)n2)nc1 218526115 PIIDOFUZMWGECB-AEFFLSMTSA-N 407.474 2.682 0 1 HFAF COC(=O)c1ccc2nc(CNS(=O)(=O)/C=C/c3ccc(C)cc3)[nH]c2c1OC 586941953 YDIOCLZMBFMGRG-ZHACJKMWSA-N 415.471 2.757 0 1 HFAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(CO)cc2[nH]1 587003800 XFSBTOXTYCHIER-UHFFFAOYSA-N 402.248 2.786 0 1 HFAF Cc1ccc([C@](C)(O)c2ncc(-n3ccc(NC(=O)c4cscn4)cc3=O)[nH]2)cc1 653819578 CDTWMSVGAOICNX-NRFANRHFSA-N 421.482 2.834 0 1 HFAF CCOC(=O)C1CCN(c2ncccc2[C@@H]2NCCc3c(C(=O)O)cccc32)CC1 963125786 UPVMSNWNYYQQHU-HXUWFJFHSA-N 409.486 2.794 0 1 HFAF CC(C)(CO)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1 1772652285 GRPBKYXHZGBHAW-UHFFFAOYSA-N 410.923 2.911 0 1 HFAF Cc1cc(I)ccc1Nc1cc2no[n+]([O-])c2cc1C(=O)O 1857627969 MJVCVCCRFDIHGG-UHFFFAOYSA-N 411.155 2.816 0 1 HFAF CNCCN[C@H]1[C@H]2CCC[C@]23C[C@@]24C[C@@H]1C=C[C@]32[C@@H](O)C[C@@]1(C)CCC[C@@]4(O)C1 2356360857 PXJDZVSXEYQEIE-LEWORDSMSA-N 400.607 2.993 0 1 HFAF COc1cc(=O)oc(C=CC=CC=C[C@]2(C)O[C@@]3(C)[C@H](C)O[C@](C)([C@@H]3O)[C@@H]2O)c1C 2356476131 BHMIDMOHWXULQB-LDVIUBRLSA-N 418.486 2.529 0 1 HFAF CC[C@]1(OC)CC[C@]2(CO1)[C@H]1C[C@H](O)C3=C4C(=C(C(=O)OC)C[C@]42CN(C)C1)CC3 2356537295 NPLSELUINUILFO-VOXYMEEKSA-N 417.546 2.812 0 1 HFAF COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3cc(C4CC4)on3)C2)CC1 55120116 LPNGWZLGQVIMMH-GOSISDBHSA-N 410.518 2.987 0 3 HFAF CC(C)NC(=O)N[C@H]1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1 3840265 GSTOVJZDKDNOFY-FZMZJTMJSA-N 414.384 2.592 0 1 HFAF biogenic CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 4545993 MWXJPWOYAHGKPL-QYZOEREBSA-N 400.475 2.529 0 1 HFAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@@H]3C[C@@H]2OC(=O)c2cccs2)cc1 13830711 RJCSJNITFSDJLI-XYJFISCASA-N 405.497 2.698 0 1 HFAF O=C(Nc1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CC2)[C@H]1CCCO1 19336557 RPEKOWKXPHJFMM-OAQYLSRUSA-N 403.486 2.943 0 1 HFAF COc1cc(-c2nnc(S(=O)(=O)Cc3cccc(F)c3)o2)cc(OC)c1OC 28649039 FJDZBGCBCINOQI-UHFFFAOYSA-N 408.407 2.875 0 1 HFAF CCCCn1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1 34803417 FSNVWNQXKNFHPF-QFIPXVFZSA-N 406.465 2.915 0 1 HFAF COc1ccc(-c2nc3c4cn(C)nc4nc(NC(=O)Cc4ccccc4)n3n2)cc1 49116263 HUOOJHJWYIJSMB-UHFFFAOYSA-N 413.441 2.868 0 1 HFAF C[S@@](=O)c1ccc(-c2nc3n(c2-c2ccc([S@@](C)=O)cc2)CC[S@@]3=O)cc1 100765020 DSORYYVYFDTNKN-GMQQYTKMSA-N 418.565 2.813 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4nc(C)no4)C[C@H]3C2)n1 116824772 WGQYHISUHMQGGA-CALCHBBNSA-N 404.474 2.660 0 1 HFAF CC[C@@H](NC1=N[S@@](=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1 261159210 QMTVQFUSOXHPSA-MHTXLSKPSA-N 413.503 2.636 0 1 HFAF CN1CCCN(c2nc3c(c(=NC4CCN(Cc5ccccc5)CC4)[nH]2)CCC3)CC1 473122364 RQZURQTYOQURND-UHFFFAOYSA-N 420.605 2.606 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1cc(CN4CCOCC4)cc(OC)c1O)[C@@H](C2)C3=O 587442384 JDGZCDFBNMCIBA-GAJHUEQPSA-N 411.454 2.730 0 1 HFAF O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587555737 RLZXJGHLCVSVFB-KGLIPLIRSA-N 408.414 2.933 0 1 HFAF C[C@@]1(Cc2ncccc2C(=O)O)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699272 IHIOZEMBDUSSHG-KDOFPFPSSA-N 412.339 2.995 0 1 HFAF O=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CCCN(C(=O)Cc2cccc(Cl)c2)C1 15074087 CUHMPOFOYUEMNU-MRXNPFEDSA-N 424.892 2.736 0 3 HFAF C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)C/C=C/c1ccccc1 61898206 OWVHISMNCYOETH-MKGTUJQCSA-N 412.511 2.727 0 3 HFAF CCCc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O 592187 RZQSGSNBYKRGNA-UHFFFAOYSA-N 415.500 2.509 0 1 HFAF COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1O 1628479 GVLMRDDSMVCWKB-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic O=c1nc(Nc2ccccc2)[nH]c2c1ncn2CCCCN1CCCC[C@@H]1CCO 13644892 ATXXEVMPCXMMTG-GOSISDBHSA-N 410.522 2.880 0 1 HFAF CC(C)[C@H](N)C(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1 27862716 QLNOTHFOIILJJZ-IBGZPJMESA-N 401.894 2.633 0 1 HFAF CC(=O)O[C@H](CCc1ccccc1)C[C@H](O)C[C@H](O)C/C=C/[C@@H]1CC=CC(=O)O1 59257984 COTKLINVGAXUGW-RQRPREGTSA-N 402.487 2.871 0 1 HFAF COC1=C(c2ccc(F)cc2)C(=O)O[C@@H]1[C@H](O)c1ccc(N2CCOCC2)c(F)c1 95594950 KSBTYSDCRRYFJU-TZIWHRDSSA-N 417.408 2.818 0 1 HFAF O=C(C1CCCCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccn1 95894722 BPUUUXSWLRTDPM-WPFOTENUSA-N 419.525 2.907 0 1 HFAF CCCNC(=O)N1CCC(c2cc(C)nn2-c2ccc(S(C)(=O)=O)cc2)CC1 96934855 ZJPLEVALZMHLEJ-UHFFFAOYSA-N 404.536 2.883 0 1 HFAF COc1cc(Nc2ncc(C(C)(C)O)cc2-c2nc(C)nc(N)n2)cnc1Cl 113236205 PUMWJWJEHSCNLG-UHFFFAOYSA-N 401.858 2.852 0 1 HFAF O=C(Nc1cccnc1)c1cccc2nn(CCc3ccc4ccccc4n3)c(=O)n12 147398620 XHWCTGACJZFILR-UHFFFAOYSA-N 410.437 2.934 0 1 HFAF CCc1ccc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)cc1 221671289 WWQSBBFDNJQGEO-WOSRLPQWSA-N 424.461 2.968 0 1 HFAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3nc(Br)c[nH]c-3n2)cc1 586937140 PMBQZLXZGYOHEO-VIFPVBQESA-N 410.297 2.811 0 1 HFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C)cc(C)cc4[nH]3)cc2)CC1 586957172 QBOVRNQHOHIWED-UHFFFAOYSA-N 412.515 2.700 0 1 HFAF O=C1CSC[C@@H](c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)N1 587040704 ANNKNTAUMSPFEA-HNNXBMFYSA-N 422.919 2.921 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(c1c(I)cnn1C)[C@@H](C2)C3=O 587428670 PXHZPRFYSAHSNX-QFYYESIMSA-N 410.211 2.696 0 1 HFAF C[C@@]1(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575538 FIVPXAGLKOCVIZ-OFNKIYASSA-O 417.397 2.827 0 1 HFAF Cc1ccccc1CN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2cccnc2)n1 2356305677 WKZDZAHNYDFFLS-ACESQOTJSA-N 404.514 2.537 0 1 HFAF CC[C@H](C)CC(=O)O[C@@H]1CC(C(=O)OC)=C[C@H](OC(C)=O)[C@@H]1OC(=O)[C@H](C)CC 2356489537 AWFAFKMQWUSBCN-OFAKEEDOSA-N 412.479 2.727 0 1 HFAF CC(C)(C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1cccc(F)c1)c1ccccc1 61925800 NESGQDJOQFQOIH-NRFANRHFSA-N 418.490 2.599 0 3 HFAF COc1ccc(CCN2C(=O)C[C@@H]3C(=C(N)Oc4ccc(C)cc43)C2=O)cc1OC 206391811 RYXUUCDAELARIJ-INIZCTEOSA-N 408.454 2.660 0 3 HFAF CC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 765336 GZIHXUJPVPVEIG-IBGZPJMESA-N 415.534 2.852 0 1 HFAF O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl 3816163 HMZMHYDSYWEFGN-UHFFFAOYSA-N 414.893 2.520 0 1 HFAF COc1cc(C[C@@H]2[C@H](Cc3ccc4c(c3)OCO4)CO[C@@H]2O)cc(OC)c1OC 13403754 SOCNBZCAGNYAED-MCFFVMPBSA-N 402.443 2.807 0 1 HFAF endogenous,in-man Cn1cccc1C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]12 25176266 MWPRXZHVSNQKCT-IEBWSBKVSA-N 420.494 2.719 0 1 HFAF biogenic S=c1[nH]c(S)nc2n[nH]c(Cc3nn4c(Cc5ccccc5)nnc4s3)c12 33917587 JRXHBWDCJDGWTA-UHFFFAOYSA-N 412.529 2.985 0 1 HFAF O=C(O)[C@H]1CSC(c2nc3ccc(O)c(I)c3s2)=N1 40641370 QFWQIXJLZMDJAK-RXMQYKEDSA-N 406.226 2.553 0 1 HFAF O=C(C1CCN(Cc2ccccn2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 58591841 WBBXMYIVHNQZAJ-UHFFFAOYSA-N 419.529 2.800 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccccc3)N(CC3CC3)[C@@H]21 95879027 JUVJMHOQFOBGGL-COCQRLLWSA-N 419.525 2.894 0 1 HFAF CC(=O)N[C@@]12CC3C[C@@H](C1)[C@H](OC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)[C@H](C3)C2 101371120 KQHQICQDJAXTIW-LVQGEEPCSA-N 421.538 2.805 0 1 HFAF COc1cc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 110651113 MEDJARWJTSZASY-WOJBJXKFSA-N 420.421 2.849 0 1 HFAF C[C@@H]1CN(CCc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2)CCO1 115625449 LFSUCXSRHXNJQH-MRXNPFEDSA-N 419.529 2.833 0 1 HFAF COCCCC[C@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169325957 JUBNREDNCJVLEE-FJRQFNFHSA-N 417.502 2.716 0 1 HFAF Cc1c(-c2ccncc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C 201146988 AXUJYWGLEYBMLN-OAHLLOKOSA-N 419.533 2.888 0 1 HFAF O=C(NCCN1CC[C@@H](n2c(=O)[nH]c3ccccc32)[C@H](F)C1)c1ccc(F)c(F)c1 299818956 AQTISJBZVLTTCT-SJLPKXTDSA-N 418.419 2.623 0 1 HFAF Cc1cnn(-c2ccc(C)nc2C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ncc(F)cn2)C3)c1 473162790 MTCZCONPQRILTI-NJAFHUGGSA-N 422.464 2.885 0 1 HFAF O=S(=O)(NCCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccc(Cl)nc1 586942426 KRMDMWDPLGWRJR-UHFFFAOYSA-N 408.764 2.689 0 1 HFAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3c(N)ncnc3[nH]2)c1 587047959 DFJQRHOQERWEJK-UHFFFAOYSA-N 401.858 2.898 0 1 HFAF CC1=C[C@]2(CC(=O)N1CCC(=O)O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582892 OYQOIFDXNLHZKU-SIKLNZKXSA-N 409.394 2.703 0 1 HFAF Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(N3CCN(C)CC3)nc12 1772604111 GLNBMGCXXBBMNB-UHFFFAOYSA-N 405.911 2.953 0 1 HFAF NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)ccc3[C@H]2c2ccccc2)cc1 1772618425 DBLFHVJPOMZCBH-OAQYLSRUSA-N 408.479 2.828 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCC4(CNC4)C3)n2)n1 1772632942 UMPRJLHPSRTEEA-UHFFFAOYSA-N 412.501 2.771 0 1 HFAF CCCN1CCC(Nc2nc(N3CCOCC3)nc3cc(OC)c(OC)cc23)CC1 1772636810 CHOFEGBVNPOIOH-UHFFFAOYSA-N 415.538 2.770 0 1 HFAF O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccccc2Br)c1 1857561227 BFAAZUZJIOIIRB-UHFFFAOYSA-N 408.279 2.938 0 1 HFAF CC(=O)O[C@H](CC=C[C@@H]1CC=CC(=O)O1)C[C@@H](O)C[C@H](O)CCc1ccccc1 2356581341 SOKKATKOQDZRTL-CIAFKFPVSA-N 402.487 2.871 0 1 HFAF CCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1OCC 932041 CEQCMKPUCSJEON-UHFFFAOYSA-N 410.430 2.792 0 3 HFAF Cc1cc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)ccc1O 3972999 KZNUTTVPLNHFID-ZVAONMGWSA-N 422.543 2.714 0 1 HFAF CN(CCNC(=O)CN1C(=O)[C@H](c2ccccc2)Oc2cccnc21)C1CCCCC1 6796429 HNRPAPJCEMOJTH-QFIPXVFZSA-N 422.529 2.929 0 1 HFAF Cc1cccc(Cl)c1Nc1nc2ccc(N3C[C@@H](O)[C@H](O)C3)nc2n2cncc12 13582068 AWDCXENFERYKQU-HZPDHXFCSA-N 410.865 2.525 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1O)C[C@@H](O)C(C)(C)O2 14658531 QVZMXQYIIGURQW-MRXNPFEDSA-N 400.383 2.660 0 1 HFAF biogenic COc1ccc(C(=O)N2CCC[C@H]2C(=O)N[C@H](CSCC(=O)O)CC(C)C)cc1 28115272 BGUXUXBXEYIEGA-WMZOPIPTSA-N 422.547 2.649 0 1 HFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3ccccc3)ccc2S1(=O)=O 95732737 VRPITXDQEALDAT-WWMYMODYSA-N 418.559 2.684 0 1 HFAF COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=O)[C@@H]1c1ccc(O)cc1 95785838 RYHLQSVMWLBCJO-GBXCKJPGSA-N 424.449 2.971 0 1 HFAF CC(C)NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95795339 ZXHLHOGBZBVYND-ISEXOWIKSA-N 419.525 2.946 0 1 HFAF Cc1ccc(CN2CC(=O)N3[C@@H](CO)[C@@H](c4ccc(Br)cc4)[C@@H]3C2)cc1 95866924 DVENCZWMURGYSR-ZJOUEHCJSA-N 415.331 2.929 0 1 HFAF O=C1CN(Cc2ccc(F)cc2)C[C@@H]2[C@H](c3ccc(Br)cc3)[C@H](CO)N12 95866936 HBIHNORSJXROMV-HBFSDRIKSA-N 419.294 2.759 0 1 HFAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@H]1CO 95903302 OPBBSHJETOYELU-LZQZEXGQSA-N 407.486 2.552 0 1 HFAF C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)CC=C(CO)C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12 299806773 RIXONVTVUDLKIW-IISZOMECSA-N 406.475 2.633 0 1 HFAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1c(C)nn(C)c1C)CC2=O 587474968 IULHGUJLOOEXNG-JOCHJYFZSA-N 414.458 2.688 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(CN3CCCC3)OCC2=O)N1 587764326 DKYGUSGJKALFKB-BLVKFPJESA-N 409.299 2.897 0 1 HFAF COC(=O)c1cnn(CC(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)c1 587863237 VUKJLVZMSDWQTC-UHFFFAOYSA-N 408.336 2.901 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)cc(N3CC4CC3C4)n2)cc1OC(F)F 653753060 TVGVQIIUAXYHBA-FQWOSJGLSA-N 415.444 2.903 0 1 HFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(Cl)nc2N2CCOCC2)N1 963219587 HSLLOQRFMLRLGK-AZUAARDMSA-N 424.888 2.808 0 1 HFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3C[C@H]4C[C@H]3CO4)c2cn1)c1ccccc1 1772656925 JQNRABKTCUOYQB-KHYOSLBOSA-N 422.489 2.569 0 1 HFAF CC1(C)CN(C(=O)NCc2ccccc2)C[C@H]2CN(C(=O)c3ccccc3)CCN21 2356672480 LJCVKTIOYJPJEE-OAQYLSRUSA-N 406.530 2.817 0 1 HFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CCc2ccccc2)c1 61926289 CVJLCHKXTJUBEO-NRFANRHFSA-N 418.490 2.563 0 3 HFAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCOCCO 4206639 MLPJSTCUXSHLLD-QUCCMNQESA-N 418.877 2.566 0 1 HFAF CNC(=O)c1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1 13797421 KYFGCOJIFAOPLH-UHFFFAOYSA-N 404.430 2.594 0 1 HFAF Cc1nnsc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(C(C)C)cc3)C(=O)[C@H]2C1 25184919 KZKPTZYAKDAZHB-GOEBONIOSA-N 413.503 2.700 0 1 HFAF biogenic O=C1[C@@H](c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C2CC2)[C@H]1O5 26835504 GRFBESCMCTYYFL-VRLWAYGVSA-N 403.478 2.672 0 1 HFAF CC1(C)Oc2ccc(OC(F)(F)F)cc2[C@@H](NS(=O)(=O)c2cccnc2)[C@@H]1O 27862001 VXSCGLNLBRCKQH-CABCVRRESA-N 418.393 2.532 0 1 HFAF CC(=O)NC[C@H]1CN(c2ccn(-c3ccc(N4CCSCC4)c(F)c3)c2)C(=O)O1 29325283 PZFZQNLORYXVEG-KRWDZBQOSA-N 418.494 2.631 0 1 HFAF COCCNCCOc1cccc(-n2cc(-c3cccc(O)c3)c3c(N)ncnc32)c1 40899718 ZCBZLGIMUDCCMQ-UHFFFAOYSA-N 419.485 2.990 0 1 HFAF COC(=O)Nc1coc(C(=O)Nc2coc(C(=O)NCCc3ccc(O)cc3)c2)c1 43078506 BZMYFWODEQYLTK-UHFFFAOYSA-N 413.386 2.981 0 1 HFAF biogenic COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1CN 66263823 RCBRFMINFWOSAA-UHFFFAOYSA-N 417.414 2.667 0 1 HFAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCN1C(=O)Nc1ccc(F)cc1 69058762 FJGMWZKJSRMYLX-MRXNPFEDSA-N 406.458 2.851 0 1 HFAF COC1=C(c2ccc(C)cc2)C(=O)O[C@H]1[C@H](O)c1ccc(N2CCOCC2)c(F)c1 95595335 KNYCVSBYWCZZDH-IRLDBZIGSA-N 413.445 2.987 0 1 HFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@@H](CO)O1)c1ccc(F)cc1 95676215 UXWKWPDPCRHNPI-HSALFYBXSA-N 406.498 2.551 0 1 HFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O2 95712850 TVGOSNOHOGGIBP-WHSLLNHNSA-N 413.518 2.539 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(C(=O)c2ccccc2)CC1 95796072 MLHWRJKJDKOQQL-HXUWFJFHSA-N 419.525 2.998 0 1 HFAF O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95797363 LKCDYCQBCWISJY-GIWBLDEGSA-N 408.473 2.790 0 1 HFAF Cc1nc(N)cc(Br)c1CNC(=O)c1cnn(Cc2ccccc2)c1 114078920 YOKRBWLNEMLPSA-UHFFFAOYSA-N 400.280 2.910 0 1 HFAF Cc1ccc(-c2cnc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1 139645932 PKDPVKUZBYKFKI-IRXDYDNUSA-N 420.517 2.845 0 1 HFAF COc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2 144870216 WIMIQKULKCAFMS-LLVKDONJSA-N 411.437 2.938 0 1 HFAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(CC(F)(F)F)C[C@H]43)n(C3COC3)n2)cc1Cl 148067077 HFDDEJOYHQNTHS-ATCWAGBWSA-N 413.831 2.960 0 1 HFAF CC(=O)O[C@H](CCc1ccccc1)C[C@H](O)C[C@H](O)C/C=C\[C@@H]1CC=CC(=O)O1 205916966 COTKLINVGAXUGW-ODQZZCMDSA-N 402.487 2.871 0 1 HFAF COc1cc(Cl)ccc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587065964 BASLPTWPGWLLKJ-UHFFFAOYSA-N 414.893 2.642 0 1 HFAF CCS(=O)(=O)c1ccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2c1 587193543 LHEDJJDWCNIDDQ-UHFFFAOYSA-N 415.515 2.876 0 1 HFAF O=C1C[C@@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)Oc2c1ccc1c2CCCC1 587529702 BFOGDBOAXZCQEH-IFMALSPDSA-N 403.544 2.942 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@]13Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1)N2C 587588212 PSJPSLWVBKYKTP-JOTITMJUSA-N 409.438 2.748 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc([C@H]3CCOC3)n2)cc1OC(F)F 653671254 BNGNTPJNPGDBAC-DRZSPHRISA-N 421.473 2.920 0 1 HFAF O=c1oc2ccc(F)cc2c(=O)n1-c1ccc(I)cc1F 653830090 DXXCIDIQQJAYHM-UHFFFAOYSA-N 401.106 2.827 0 1 HFAF Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc(O)c2scnc2n1 1857597370 FKWJYBBUFMPOSO-UHFFFAOYSA-N 412.397 2.701 0 1 HFAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356818253 DSBBWSIDXWGUHJ-IJJFJUKRSA-N 409.621 2.820 0 1 HFAF CCCC(C)(C)C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cccc(Cl)c1 61907309 HLGLLBSLUYLGTA-GOSISDBHSA-N 400.928 2.962 0 3 HFAF C[C@H]1CCC[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)[C@@H]1C 5068267 DTQUCTWURJPBAS-NHIYQJMISA-N 422.576 2.785 0 1 HFAF COC(=O)c1cc2c(cc1O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 5884027 VOKPQOKKNBHZIX-INIZCTEOSA-N 415.442 2.995 0 1 HFAF Cc1c(Sc2ccccc2)n(COCCOC(=O)c2ccccc2)c(=O)[nH]c1=O 6520200 ZAXNOBIIBBSWSJ-UHFFFAOYSA-N 412.467 2.827 0 1 HFAF N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NC1CC1)c1ccc(-c2ccc(F)cc2)cc1 14947772 DCLVRTPRACNKED-JBACZVJFSA-N 413.468 2.753 0 1 HFAF COc1ccc([C@H]2[C@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 26166831 FBLHBVJDUNNPQN-ICSRJNTNSA-N 401.415 2.741 0 1 HFAF CON(C)C(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C 27303241 LRUKRYSFUMBIKG-ZJIFWQFVSA-N 414.287 2.877 0 1 HFAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCN(C(=O)Cc2ccccc2)C3)C(=O)O1 27423038 SPWJAZDFUBJHCD-QFIPXVFZSA-N 421.497 2.665 0 1 HFAF O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1 40874654 XNHTXTLINNESCS-QFIPXVFZSA-N 405.498 2.835 0 1 HFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)C1CC1 43074564 XSRMEJQKUDKZRF-DEOSSOPVSA-N 416.433 2.672 0 1 HFAF NS(=O)(=O)c1ccc(-n2cc(C(=O)O)c(-c3ccc(Br)cc3)n2)cc1 71316348 CTTQODZDHMXCHO-UHFFFAOYSA-N 422.260 2.647 0 1 HFAF NS(=O)(=O)c1ccc(N2C(=O)CS[C@H]2c2cccc(Br)c2)cc1 96917043 XBZFCFJWCTVVAN-HNNXBMFYSA-N 413.318 2.875 0 1 HFAF COc1ccc(C2=NN(C(=O)NS(=O)(=O)c3ccc(C)cc3)C[C@H]2C)c(OC)c1 103213115 WYZBHWZMFMQTMX-CQSZACIVSA-N 417.487 2.767 0 1 HFAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](O)[C@@H]4O)[C@@H]3[C@@H](OC(C)=O)C[C@H]2C1 118917861 UOLLWPKEKVQFPK-GFTBDEITSA-N 408.535 2.834 0 1 HFAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)c2ccc(N)cc2)CC(=O)O1 169315690 VCLOPZLUZIRWJP-JSSLMKNESA-N 421.559 2.555 0 1 HFAF COC(=O)[C@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@@H]2CC[C@@H]1N2C 169982285 HYKXLRZDWPQUMD-NSSFINSJSA-N 422.157 2.971 0 1 HFAF CC[C@@H](C)CNC(=O)c1cncc(-c2ccc(CNC[C@H]3CNCCCO3)cc2)c1 206767310 GTLMNTYJZMMITI-WZONZLPQSA-N 410.562 2.993 0 1 HFAF CCOC(=O)Cc1ccc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2c1 587024262 RQYYDKYUIPYQCO-UHFFFAOYSA-N 417.491 3.458 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587744481 BSVGMKUSJBDPJC-NTCNTBNZSA-N 408.271 2.894 0 1 HFAF CCOC(=O)[C@H](CC(C)=O)[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967625 OBMVUHBQDRNFJH-PCJJGOFDSA-N 403.809 2.591 0 1 HFAF Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3cccnc3)CC2)c1C 1857750958 IBNOGVYRMREYKT-UHFFFAOYSA-N 406.494 2.679 0 1 HFAF COc1cc(=O)oc(C=CC=CC=C[C@]2(C)O[C@@]3(C)[C@H](C)O[C@@](C)([C@H]2O)[C@H]3O)c1C 2356476133 BHMIDMOHWXULQB-XVNXDBTMSA-N 418.486 2.529 0 1 HFAF COc1ccc2nc(CNC(=O)[C@H]3CCC(=O)N(CCc4ccccc4)C3)[nH]c2c1 12301539 BNYHONVSYOAPNK-KRWDZBQOSA-N 406.486 2.669 0 3 HFAF COc1cccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccc(OC)cc23)c1 15935898 XEKWJWYQHKAODR-UHFFFAOYSA-N 409.471 2.932 0 3 HFAF CCCCO[C@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)c2ccco2)C1 4547309 SKDOMLFPFVMSJC-OALUTQOASA-N 400.475 2.875 0 1 HFAF C/C(=C1\CC(=O)N(c2ccc(C(=O)N3CCCC3)cc2)C1=O)c1cccc(C(=N)N)c1 12355173 YBUJQSNTDFNXDV-HKWRFOASSA-N 416.481 2.944 0 1 HFAF Cc1ccc(-c2n[nH]c(CC3CCCCC3)n2)cc1S(=O)(=O)N1CCOCC1 40980290 UEQVMIBOGYALNW-UHFFFAOYSA-N 404.536 2.924 0 1 HFAF O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 58583609 JPGAOJPEVJFAIQ-UHFFFAOYSA-N 419.529 2.800 0 1 HFAF O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)CCN2 82204543 LCTBILXJBHMMDD-UHFFFAOYSA-N 407.257 2.996 0 1 HFAF Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccccn4)CC3)ccc2n1 96928380 NUVWJJJYEPWITJ-UHFFFAOYSA-N 411.560 2.530 0 1 HFAF CCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1cc(F)ccc1-n1nccn1 143658095 HDVWCYWVISLIKH-UHFFFAOYSA-N 423.427 2.966 0 1 HFAF NC(=O)c1ccc(N[C@@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c2)c2cncnc12 143718919 SFFJZCPGYSFVNX-RHSMWYFYSA-N 401.392 2.915 0 1 HFAF CCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(OC)cn3)cc2=O)c(C)c1 169711482 PXYXUNWOZLEZKR-UHFFFAOYSA-N 422.485 2.527 0 1 HFAF O=C(NCCN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)c1ccc(F)cc1 198375115 BPCQYJWHRHUHQC-HXUWFJFHSA-N 413.468 2.690 0 1 HFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Oc3ccccc3)cc21 205479253 QSUMXZDTSNYFJY-QZTJIDSGSA-N 424.545 2.807 0 1 HFAF O=C1Cc2cc(-c3noc([C@@H]4[C@H]5C[C@@H]5CN4C(=O)COc4ccccc4)n3)ccc2N1 299856900 KTASILKHUVMXBQ-KUDFPVQQSA-N 416.437 2.830 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc(CCNC(=O)Cc3ccccc3)[nH]c2c1 587227913 BIYPYQDMCBOABI-UHFFFAOYSA-N 414.531 2.543 0 1 HFAF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587234713 IDYGSNGASCITFV-KBPBESRZSA-N 404.879 2.867 0 1 HFAF CCOc1nc(N2CCOCC2)sc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587449039 DCZHVWUBIDKYFK-DYVFJYSZSA-N 402.472 2.876 0 1 HFAF CC1CCN(S(=O)(=O)c2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)CC1 587563668 VHWZLKLAWFUDQB-UHFFFAOYSA-N 400.460 2.524 0 1 HFAF COC(=O)C[C@]1(C(C)(OC)OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595058 MKYAEIPOFHIYAM-UTKZUKDTSA-N 402.399 2.665 0 1 HFAF CC1=C[C@]2(CC(=O)N1CCC(=O)O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587762048 WVOCMGDBCPVFBU-XTZNXHDOSA-N 411.271 2.929 0 1 HFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)NS(C)(=O)=O 587866501 MAADXQBIHVTQGW-JTQLQIEISA-N 405.398 2.546 0 1 HFAF NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1 1772637067 TYXKVUMFJJEHMH-AWEZNQCLSA-N 412.849 2.992 0 1 HFAF CCOC(=O)[C@@H]1CN(CCn2c(O)nc3ccccc3c2=O)CC[C@@H]1c1ccccc1 1857762638 GDQOEEGYQOGYPN-UYAOXDASSA-N 421.497 2.771 0 1 HFAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C(=O)[C@@](C)(O)[C@H](C)C2 2356628465 URCZSBOZRLIBSS-STFLBKPXSA-N 416.426 2.940 0 1 HFAF CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@]23C)CO1 2356657350 BYAFYCNUPVUHNU-FLAFDVRKSA-N 424.534 2.765 0 1 HFAF O=C(c1cc(F)ccc1F)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1 12584163 PZPCKAYDAVHAIW-UHFFFAOYSA-N 405.489 2.904 0 3 HFAF COc1ccc(NC(=O)[C@]2(C)Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cn1 61896890 IZHKERXUMRUTBK-QFIPXVFZSA-N 404.426 2.583 0 3 HFAF O=C1Nc2ccccc2NC(c2ccc3c(c2)OCO3)=C1NC(=O)c1ccncc1 205860478 AZNCOOGQKIEOER-UHFFFAOYSA-N 400.394 2.973 0 3 HFAF C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C=O)c1O2 3813292 LCFWKXRKWQLVPO-UIWGWDGISA-N 402.487 2.895 0 1 HFAF O=C(Cc1ccccc1)N1CCc2nc(O)n3nc(-c4ccccc4F)nc3c2C1 13824534 IDIYPIJJQMXNMU-UHFFFAOYSA-N 403.417 2.763 0 1 HFAF O=c1[nH]c2ccccc2n(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)c1=O 13864301 VPZVRDLFBIYDOY-UHFFFAOYSA-N 413.861 2.909 0 1 HFAF CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2 14637224 PVDAIAFYZUISNF-XFQAVAEZSA-N 412.394 2.780 0 1 HFAF COCCNC(=O)[C@H](C)[C@H]1CCc2c(C)cc(OCCN3CCOCC3)c(C)c2C1 25206266 LEEPZCBISGCSAK-QUCCMNQESA-N 418.578 2.518 0 1 HFAF biogenic COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CCC[C@@H](O)C3)cc2)cc1 26145621 SMIPFSAKTAQFJC-SQGPQFPESA-N 419.499 2.645 0 1 HFAF COc1cc(C[C@H]2CCOC2=O)c(-c2cc3c(cc2CO)OCO3)c(OC)c1OC 27629734 AKCNECMQGAEHCP-GFCCVEGCSA-N 416.426 2.706 0 1 HFAF NCC(Cl)=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 34545140 SPBOWKGLVVBEIX-UHFFFAOYSA-N 406.845 2.621 0 1 HFAF CC(C)[C@@H](NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@H](CCC(=O)O)C(=O)O 96902265 AAVPYXIRAZRMOV-HOCLYGCPSA-N 415.379 2.731 0 1 HFAF CCCCNc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 96934197 PEGXCTXREVCYMY-UHFFFAOYSA-N 409.538 2.825 0 1 HFAF O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CCC1 101584519 ITWJZICNFXKTSL-XZLNFQBRSA-N 412.534 2.614 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4c(c3[nH]2)CCCC4)[C@H](C)O)cc1 586936053 NNSUJXKRJQGUCG-DJJJIMSYSA-N 415.515 2.851 0 1 HFAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421699 ABSXBIOCRJAHSD-CGSMKXTHSA-N 423.437 2.607 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CC[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587438054 MVKZVXCMQDXKFC-PXIJXODZSA-N 403.431 2.666 0 1 HFAF CCOc1cccc(-c2nc(C(N)=O)c3nc(O)n(-c4ccccc4OC)c3n2)c1 1857547159 HAAKFAZMHKGCQI-UHFFFAOYSA-N 405.414 2.694 0 1 HFAF COc1ccc(C2=NN=C3C(F)=Cc4c(n(C5CC5)cc(C(=O)O)c4=O)N3C2)cc1 1911571410 PIFZIQYCDLUKBE-UHFFFAOYSA-N 408.389 2.837 0 1 HFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCC3)[C@H](O)[C@H]2[C@H]1C 2356317157 TWHLXRJLKWGXNJ-QAUZABKQSA-N 408.583 2.636 0 1 HFAF O=C(NCc1ccccc1Cl)C1CCN(c2nnc(N3CCCC3=O)s2)CC1 9287517 UOYXWUHTMGCWSV-UHFFFAOYSA-N 419.938 2.851 0 3 HFAF COc1cncc(-c2cnn(C(C)(C)C(=O)NCc3ccc4c(c3)OCCO4)c2)c1 206056589 QJFLHLDXFCWQEX-UHFFFAOYSA-N 408.458 2.776 0 3 HFAF CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](O)C2)CC1 3979210 SCFOSBYRXXJTEX-SSPYTLHUSA-N 400.563 2.972 0 1 HFAF O=C(O)Cc1ccc(OCCN2C(=O)COc3ccsc32)c(Br)c1 12358224 HOLNONPPKIAWHL-UHFFFAOYSA-N 412.261 2.942 0 1 HFAF Cc1c(C(=O)NCCCN2CCOCC2)sc2ncnc(N3CCCC[C@@H]3C)c12 20757048 OPFIAGQTFLFJNL-HNNXBMFYSA-N 417.579 2.831 0 1 HFAF CCCCn1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1 34803416 FSNVWNQXKNFHPF-JOCHJYFZSA-N 406.465 2.915 0 1 HFAF O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95894250 CZBDICILEXOUQM-GPXNEJASSA-N 413.477 2.640 0 1 HFAF CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(C)c2NC1=O 103298340 SIRRIKDYRHMZQE-LJQANCHMSA-N 423.441 2.925 0 1 HFAF CC(C)(C)OCc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O 142880908 WMUHITDTZXIXDX-QGZVFWFLSA-N 400.475 2.576 0 1 HFAF CN1CCCN(C[C@@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 148543789 YEHDXMJMCHWFFT-HXUWFJFHSA-N 423.485 2.706 0 1 HFAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1cccc(OCc2nonc2C)c1 169715887 HKISFMGXOIVCQX-MJGOQNOKSA-N 413.430 2.751 0 1 HFAF CC[C@@H]1O[C@@H]2O[C@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@H](O)[C@@]2(C)[C@]1(C)O 257427938 GPXPJKFETRLRAS-JEGXNRSHSA-N 418.486 2.734 0 1 HFAF endogenous,in-man CCn1nccc1Oc1cc(C[C@@H]2CCO[C@@H](COC)C2)cnc1NC(=O)NC 299838735 QXNHYYXUTCYDNJ-GOEBONIOSA-N 403.483 2.826 0 1 HFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 299884181 SPIWZHUDETYEFH-NWSQWKLXSA-N 421.497 2.914 0 1 HFAF CNC(=O)[C@H]1Cc2cc(-c3ccncc3)ccc2N1C(=O)COc1ccc(F)cc1 473136753 URKFNSOJTMQGLY-OAQYLSRUSA-N 405.429 2.970 0 1 HFAF NC(=O)c1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1 587119457 WJSLPJWTZUBNDE-UHFFFAOYSA-N 402.174 2.882 0 1 HFAF Brc1ccnc2[nH]c(-c3nccnc3I)nc12 587186845 WRMOHEYYJGLSRK-UHFFFAOYSA-N 401.993 2.782 0 1 HFAF C[C@]1(COC(=O)c2ccccc2N)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962660447 HLRVCFXPGLZRGQ-ZEQRLZLVSA-N 419.481 2.988 0 1 HFAF COC1(OC)CCOC[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188379 MKRFBBXNUUAVSB-ZFWWWQNUSA-N 409.788 2.562 0 1 HFAF CC[C@H](O)C[C@@H]1CC[C@H](O)[C@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@@H](O2)[C@H](C)C(=O)O1 2356407791 LCVDIZRTXONOQH-AOOVSPCUSA-N 414.539 2.746 0 1 HFAF COc1cc(CCC(=O)C[C@H](O)CCc2ccc(O)c3c2CC[C@H](O)O3)ccc1O 2356741277 ZBMPEHDDSMHNHD-VGOFRKELSA-N 416.470 2.635 0 1 HFAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)cc(C)cc4c3=O)C[C@@H]21 3825820 DZVKSRJUFFUHHJ-LAUBAEHRSA-N 419.525 2.977 0 1 HFAF CCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O 3991690 JZYWURDDTHXMTI-WIRSXHRWSA-N 420.531 2.500 0 1 HFAF Oc1nncc(N2CCN(C[C@H](O)c3ccc(Cl)c(Cl)c3)CC2)c1Cl 26644444 KCJDLPXAUNPUFK-AWEZNQCLSA-N 403.697 2.998 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@@]3(O)[C@@H]1C5 36286762 XNYCDEFYMIFVLX-YZKDDNBGSA-N 417.505 2.530 0 1 HFAF CCCCCNC(=O)[C@H]1N(CCCN(C)C)C(=O)C2=C(CCCC)[C@H]3C=C[C@]21O3 71333266 ZZWANHAQISWLLX-XQFWAAQXSA-N 403.567 2.650 0 1 HFAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccccc3)n2)C1 82133404 CVFYMZUCIHHQNW-LJQANCHMSA-N 415.497 2.775 0 1 HFAF COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccccc2)cc1F 95554719 PVAHXGIIQXJYRL-GOSISDBHSA-N 408.495 2.925 0 1 HFAF O=C1CN(Cc2ccccc2)C[C@H]2[C@@H](c3ccc(Br)cc3)[C@@H](CO)N12 95795389 ACSAQYGTITWZNF-NLWGTHIKSA-N 401.304 2.620 0 1 HFAF CC1(C)OC(=O)c2c1ccn(-c1ccc(S(=O)(=O)Nc3nccs3)cc1)c2=O 96909503 LJZWMYDAYURWPV-UHFFFAOYSA-N 417.468 2.500 0 1 HFAF CCn1c(=O)/c(=C2\Sc3cccc(Cl)c3N2C)s/c1=C\c1cccc[n+]1C 103247361 WJCNQDMNSOFNHN-CZIZESTLSA-N 416.979 2.544 0 1 HFAF O=C(Nc1ccc(O[C@@H]2CCN(C(=O)[C@H]3CCOC3)C2)cc1)N1Cc2ccncc2C1 166795378 XQIXTAPBSTXEEA-LAUBAEHRSA-N 422.485 2.646 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccnc(F)c3)nc2n1 168722297 QHPFLQXAOFFRIO-GJZGRUSLSA-N 424.480 2.676 0 1 HFAF Cn1ncc(NC(=O)c2nc(C3=CCCC3)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1 216888383 SIBVIIMSGDHMIW-SCRDCRAPSA-N 420.514 2.795 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ccc(C)cn3)c(=O)n(C)n2)nc1 218538306 PTCXZDUATNJJQP-QAPCUYQASA-N 407.474 2.682 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c12 587117498 SWCDQELMDHJLTD-UHFFFAOYSA-N 407.805 2.886 0 1 HFAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c[nH]c(=N)[nH]c-2n1 587141278 NQAXFWDHYVVNOQ-LBPRGKRZSA-N 412.878 2.575 0 1 HFAF Oc1nc(O)c2ccc(-c3ccc(N4CCOCC4)c(Br)c3)nc2n1 587365594 FLHNIFBQJDGDSC-UHFFFAOYSA-N 403.236 2.702 0 1 HFAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438060 MWJYUYSBNPEELD-IMWIBFENSA-N 407.466 2.877 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@@H](C)C(=O)O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584362 XCKPJBXDOHDJCY-PFDOBSCMSA-N 409.394 2.702 0 1 HFAF COC(=O)c1ccc2c(c1)NC(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591296 CCNWLLQNZSWPTF-WZONZLPQSA-N 417.373 2.988 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(Oc4ccc(C)cc4)C3)n2)c1 1772633468 HLMSGPOFFKOEQT-UHFFFAOYSA-N 404.474 2.941 0 1 HFAF Cc1c(C(=O)N2CCCC[C@@H]2c2cccnc2)cnn1-c1nc(O)c2c(n1)CCC2 1857584521 RBAICXNNIGRGNL-LJQANCHMSA-N 404.474 2.927 0 1 HFAF COc1ccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)O)=C(Br)C3=N2)cc1 13122715 OHPLTZVHODGGGV-ZJUUUORDSA-N 420.185 2.981 0 3 HFAF Cc1cccn2c(CNCCSc3nccn3C)c(C(=O)N3CCCCC3)nc12 13636768 DJLMZUZFYQMILW-UHFFFAOYSA-N 412.563 2.884 0 3 HFAF CC(C)OC(=O)[C@H]1C[C@](C)(O)C(=O)[C@H](C(=O)OC(C)C)[C@@H]1c1ccc(N(C)C)cc1 1097707 NCBVHAIPGVVKHY-LVBDUCALSA-N 419.518 2.696 0 1 HFAF COC(=O)C[C@H](CCc1ccc(NS(C)(=O)=O)cc1)c1cccc(C(=N)N)c1 13776594 JRVSMBQXSSFFJC-INIZCTEOSA-N 403.504 2.622 0 1 HFAF O=C(CCc1ccc(F)cc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 28878959 ZKGUYHJLNJUYHR-UHFFFAOYSA-N 410.493 2.855 0 1 HFAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@@H](c2cccc(F)c2)O1 28974436 QDHMZMNQVWKHMU-POXGOYDTSA-N 407.342 2.893 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@]2(=O)OCc3ccccc3O2)C[C@@H]1F 32017125 RGTPCJQKGORYNJ-MLUZWEMLSA-N 421.325 2.768 0 1 HFAF COc1ccc(S(=O)(=O)NCc2ccccc2)cc1N(C)C1CCN(C)CC1 58602564 IUUMRJFAVHWUQJ-UHFFFAOYSA-N 403.548 2.704 0 1 HFAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccccc1 95676057 FRHMAPNXHVZDAK-AYBZRNKSSA-N 417.412 2.800 0 1 HFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C3=CCCC3)ccc2S1(=O)=O 95716867 LLMNQPSCMWCCMN-GQIGUUNPSA-N 408.564 2.584 0 1 HFAF COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95873986 VVOBTDJNQAGNFJ-ZDXQCDESSA-N 412.505 2.890 0 1 HFAF O=C(O)[C@]1(OCc2cccc(-c3ccc4ccccc4c3)c2)C[C@@H](O)[C@@H](O)[C@H](O)C1 101023739 RTJIBKAWYCZJFL-AZKZNFPZSA-N 408.450 2.723 0 1 HFAF Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2 102387297 KSYMPXAPVHFASU-HZMVEIRTSA-N 422.547 2.942 0 1 HFAF CC(C)(CNC(=O)c1nc(C#N)c2cc(Oc3cccnc3)ccc2c1O)C(=O)O 146751282 ZRYWQKACQNWRCC-UHFFFAOYSA-N 406.398 2.840 0 1 HFAF CNC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(C2CC2)c(OC[C@@H]2CCCO2)n1 150092780 NLSYUGWDLJLVGG-YJBOKZPZSA-N 403.523 2.797 0 1 HFAF CCOC(=O)[C@H]1C(C)=NC(SC(C)=O)=N[C@H]1c1ccc(OC(C)=O)c(OC)c1 169687161 HGBPMSKCPDVISE-IRXDYDNUSA-N 406.460 2.951 0 1 HFAF C[C@]12CC[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1[C@@H](O)C[C@@H]2O 587560815 KZLBCUHVMTVUPY-WYXJUIDHSA-N 423.513 2.950 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2C(=O)OC(C)(C)OC2=O)N1 587835649 XDCVAVXQAMVXGD-CQLKUDPESA-N 400.244 2.790 0 1 HFAF Cc1c2c(nn1C)[C@](C)(c1c[nH]c3c(Br)cccc13)N[C@@H](C(=O)O)C2 962720128 ZAVSXFYXXJJLPB-KDOFPFPSSA-N 403.280 2.835 0 1 HFAF Cn1nc(C(F)(F)F)c([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1O 962957749 CNHUZVOCVUDKOV-HQJQHLMTSA-N 411.714 2.764 0 1 HFAF CCOC(=O)[C@H]1CN(Cc2cccs2)C(=O)[C@]12NCCc1c2sc(C)c1C 963016981 DHIZQAAPJFRZBF-UZLBHIALSA-N 404.557 2.989 0 1 HFAF COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCOCC4)nc32)cc1 4238994 YIMSSNYBGQLBLO-UHFFFAOYSA-N 415.453 2.688 0 1 HFAF CSCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 4612067 AXUZAFPETNVTND-QZTJIDSGSA-N 402.516 2.949 0 1 HFAF CCCCN1C=CN2c3nc4cc(C)c(C)cc4n3C(C(=O)OC)=C(C(=O)OC)[C@@H]12 5499215 IIIJHNJPKYLORH-IBGZPJMESA-N 410.474 2.943 0 1 HFAF COc1cc(C[C@@H]2CN(C(C)=O)[C@H](Cc3ccccc3)CN2C(C)=O)cc2c1OCO2 13379061 LGVCEIBVKNARBM-NHCUHLMSSA-N 424.497 2.657 0 1 HFAF biogenic COc1cc2c(c(CC=C(C)C)c1O)O[C@H]1Oc3cc(O)cc(O)c3C(=O)[C@@]21O 14658559 YYJMHKGPLXBIAH-RTWAWAEBSA-N 400.383 2.502 0 1 HFAF biogenic COc1ccc2c(C(=O)N[C@H](CCC(=O)O)C(=O)O)cccc2c1Br 28368721 HHLFXUREZGMZAC-GFCCVEGCSA-N 410.220 2.659 0 1 HFAF CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(C)=O)s1 29246007 XOVHMOJWLJDNSP-MRCUWXFGSA-N 405.487 2.850 0 1 HFAF CC[C@H](C)CNC(=O)c1cccc(-c2cccc(CNC[C@@H]3CNCCCO3)c2)n1 45323622 PMFMKHDINNAZQZ-RXVVDRJESA-N 410.562 2.993 0 1 HFAF CN1CCc2nc(NCCc3ccccc3)nc(NS(=O)(=O)c3ccccc3)c2C1 64512966 ODXCFRNRWZCXFH-UHFFFAOYSA-N 423.542 2.920 0 1 HFAF CCCCN1CCN(c2ncc(C(=O)NCc3ccccc3)c(NC3CC3)n2)CC1 72142450 ZCSJFRUGABZPGH-UHFFFAOYSA-N 408.550 2.903 0 1 HFAF Cc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)c(=O)[nH]1 96175502 BXJRXMRVGZUBJB-UHFFFAOYSA-N 401.430 2.638 0 1 HFAF CN1C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@]12C(=O)Nc1ccc(Cl)cc12 254120952 VBNFXJIUPYMOSA-ZSOFBXJNSA-N 416.264 2.892 0 1 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)C1 299885145 UZVDRFJFMMHXJD-ZHALLVOQSA-N 401.850 2.762 0 1 HFAF O=C(O)c1nn(Cc2nc3ccc4ncccc4c3[nH]2)cc1I 587185837 OZFWLLPRLPTAHO-UHFFFAOYSA-N 419.182 2.659 0 1 HFAF COC(=O)[C@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587397473 AUHGOJCEXAQBRF-XOTWJMMUSA-N 416.474 2.852 0 1 HFAF C=CC(=O)N[C@@H]1CNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn2C1 1772571435 UWFNGLSCUBGPFE-OAHLLOKOSA-N 403.442 2.538 0 1 HFAF CCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 1772613919 JUOIIUMSDKEDQZ-UHFFFAOYSA-N 408.437 2.772 0 1 HFAF NC(=O)N1CCCc2cc(-c3cncc(COCC(=O)N4CCCCC4)c3)cnc21 1772648938 BEGHLINLDHGXQR-UHFFFAOYSA-N 409.490 2.504 0 1 HFAF Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCC[C@@H]2O 1772655976 FPVHORFNDSKMPV-FQEVSTJZSA-N 424.570 2.958 0 1 HFAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCN(c3ccccn3)CC2)cc1 2356290430 SESCDEAYBPRZBK-OAHLLOKOSA-N 408.458 2.761 0 1 HFAF Cc1ccc(CN2C[C@@H]3CN(Cc4ccc(S(C)(=O)=O)cc4)CCN3C2=O)cc1 2356299795 OJTZBGUNCUXYOQ-FQEVSTJZSA-N 413.543 2.521 0 1 HFAF COc1cc2c(c(OC)c1OC)N[C@@H]1CC[C@]34CCCN5CC[C@@]21[C@@]53OC(=O)C4 2356529901 VWICKHXMCOAZGP-WWGKXEARSA-N 400.475 2.667 0 1 HFAF COC1=CC=C([C@]2(O)COc3cc(O)cc(O)c3C2=O)[C@@H](OC)[C@@H]1CC=C(C)C 2356732607 ZSKWYAYSTFDBSF-VQUVXCFPSA-N 402.443 2.862 0 1 HFAF COc1c(OC)c([S@@](C)=S)c2c(c1N(C)C)CCS[C@]2(OC)C(C)=O 2356791283 INKHOLVHNFIWGJ-CRICUBBOSA-N 403.591 2.516 0 1 HFAF COc1cccc(CN2CCN3C=C(C(=O)NCCc4ccccc4)OC3=NC2=O)c1 205224753 GGBFTOFKCBYZTM-UHFFFAOYSA-N 420.469 2.519 0 3 HFAF Cc1cc(OCCN(C)C)c(C)c2c1CC[C@@H]([C@H](C)C(=O)N1CCC(O)CC1)C2 4222633 VMKHOQWCZNURCW-PKOBYXMFSA-N 402.579 2.968 0 1 HFAF biogenic CCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 4533690 ACXBYDRZQQFNCR-PZJWPPBQSA-N 410.518 2.625 0 1 HFAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4oc(C(C)=O)cc4c3O[C@@H]1CO2 13434429 FWTDRWPXOUFZKQ-DENIHFKCSA-N 410.378 2.877 0 1 HFAF biogenic COc1cc2c(cc1OC)C1=N[C@@H](CN3CCN(c4ccccc4)CC3)CN1C(=O)N2 22940679 UEYZRWUFROWLDW-INIZCTEOSA-N 421.501 2.502 0 1 HFAF CO[C@@H](/C=C/c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 26178338 ARACYKGMNZDXDF-YOCVDRLZSA-N 401.507 2.738 0 1 HFAF COc1ccc(S(=O)(=O)N2c3ccccc3CC2(C)C)cc1N1CCNCC1 27646095 GPNQOWVKLVCLRT-UHFFFAOYSA-N 401.532 2.635 0 1 HFAF O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 28359536 JYJRDXWLEFJOEY-UHFFFAOYSA-N 414.849 2.518 0 1 HFAF Cc1cc(NC(=O)[C@@H](C)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O 28396500 XFAZCCFEUBGDTE-GFCCVEGCSA-N 421.906 2.830 0 1 HFAF COc1ccc(OC)c([C@@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)c1 40568126 HSOQBDLBZPKDHO-NRFANRHFSA-N 416.430 2.969 0 1 HFAF COc1cccc(NC(=O)N2CC3(C2)[C@H](c2ccccc2)[C@H](CO)N3C(=O)C2CC2)c1 95798471 KLAIXVDEDYYJPI-LEWJYISDSA-N 421.497 2.678 0 1 HFAF COCC(=O)N1[C@@H]2CN(C(=O)Nc3ccccc3Cl)c3ccccc3[C@@H]2[C@@H]1CO 95893598 AHKKRHXQGCOZQV-HBFSDRIKSA-N 415.877 2.694 0 1 HFAF COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95904183 ORCQCPFPPURYAF-UFYCRDLUSA-N 413.474 2.754 0 1 HFAF CCCCN1C(=O)C[S@](=O)[C@H]1c1ccc(OCCN(C)c2ccccn2)cc1 96906206 SESCKDDVRGQGAD-RBTNQOKQSA-N 401.532 2.986 0 1 HFAF COc1ccccc1N1CCN(C(=O)Cn2ncc3c4ccccc4nc-3c2O)CC1 101878982 YQCDNPQTPNFVCX-UHFFFAOYSA-N 417.469 2.599 0 1 HFAF C[C@@H]1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O 103240857 BBFGUZXGQBPQCG-LLVKDONJSA-N 421.906 2.852 0 1 HFAF O=C(NCCN1CCC(c2nc3ccccc3o2)CC1)[C@H]1COc2ccccc2O1 169312191 BZVFQPWQPGERNH-OAQYLSRUSA-N 407.470 2.963 0 1 HFAF Cc1cn2cc(-c3cc4ccc(N5C[C@@H]6CNC[C@@H]6C5)cc4oc3=O)nc2c(C)n1 221266408 SZTOJJHZIDWOSC-CALCHBBNSA-N 401.470 2.775 0 1 HFAF O=[n+]1[nH]c2c(I)cnn2c2cc(NCc3ccccc3)ccc21 377845198 WWDHUTJSMSHZKH-UHFFFAOYSA-N 418.218 2.947 0 1 HFAF COC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438052 MVDVVJMBVFSQMF-HLFMIMNKSA-N 417.458 2.754 0 1 HFAF CN1C(=O)C[C@H]2CN[C@](C(=O)O)(c3ccc(Br)s3)c3cccc1c32 963027520 OJFZRETVBSRPSQ-XYZCENFISA-N 407.289 2.892 0 1 HFAF CC1=C[C@@]2(C=C(C(=O)O)N1C)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177326 NLPPRIRHYGFDCE-GUYCJALGSA-N 416.783 2.971 0 1 HFAF N[C@H]1C[C@H]1c1ccc(NC(=O)CCCNC(=O)c2ccc(O)c3ncccc23)cc1 1857563445 OMBZNTKMLFHSGX-OALUTQOASA-N 404.470 2.904 0 1 HFAF COc1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(OC)cc2OC)cc1 13661344 RSBVRVXJLUSBFF-SFHVURJKSA-N 401.459 2.799 0 3 HFAF CC(C)CNC(=O)C(C)(C)n1cc(NC(=O)c2cncc(Br)c2)cn1 205228594 QNHUXLIHTQMINX-UHFFFAOYSA-N 408.300 2.800 0 3 HFAF CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)C=C[C@@H]2O[C@@]21COC(=O)c1ccccc1 14658416 KKUDXVSPSDPLGM-AWWSKVOZSA-N 408.406 2.708 0 1 HFAF biogenic COc1cccc(-c2cn(-c3ccc(OCCNCCO)cc3)c3ncnc(N)c23)c1 40913635 RFITULQKTDMTCO-UHFFFAOYSA-N 419.485 2.639 0 1 HFAF COc1cc2nc(NCCCn3ccnc3)nc(NC[C@@H]3CCCO3)c2cc1OC 82125023 AYPUYEIPMHDZPM-HNNXBMFYSA-N 412.494 2.937 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(C(=O)Cc2ccccc2)CC1 95864880 CNMMRWYLAANRFC-NRFANRHFSA-N 419.525 2.916 0 1 HFAF O=C(Cc1cccnc1)N1CC[C@H]2N=Cc3c([nH]n(-c4ccc(Cl)cc4)c3=O)[C@H]2C1 140083652 JXUDSFIVAUVTDY-RBUKOAKNSA-N 421.888 2.574 0 1 HFAF N[C@H]1CCCN(c2ncncc2Nc2ncc3ccc(-c4ccccc4F)nn23)C1 142899002 IGHMJKWWOGRBRK-AWEZNQCLSA-N 404.453 2.997 0 1 HFAF CCOC(=O)[C@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(C)c1ccccc12 169688109 AGUHMFDEKANFTP-HXOBKFHXSA-N 418.405 2.604 0 1 HFAF O=C(NC[C@@H]1N=Cc2cncnc21)[C@@H](c1ccccc1)N1C(=O)C[C@H]1c1ccccc1 195129896 NGFGSRCDWIVFJU-SXWKCWPCSA-N 411.465 2.781 0 1 HFAF c1ccc([C@H](CN2CCC(N3CCCCC3)CC2)NCCN2CCOCC2)cc1 198326682 JZKIDIRXUUAQHR-DEOSSOPVSA-N 400.611 2.600 0 1 HFAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)C[C@H]1CCCCO1 223900244 GOFQKQGRVMBJPM-ZWKOTPCHSA-N 416.543 2.986 0 1 HFAF NS(=O)(=O)c1c[nH]c(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)c1 586930467 UISRPSNRPFESCG-UHFFFAOYSA-N 409.187 2.987 0 1 HFAF COC(=O)[C@@H]1c2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C[C@H]1C(=O)OC 586993722 ZQUGXODVMMZFEZ-PXAZEXFGSA-N 403.390 2.754 0 1 HFAF Oc1nc(O)c2cc3c(nc2n1)-c1cc(I)ccc1OCC3 587370179 VCSQMLLAGXRAHT-UHFFFAOYSA-N 407.167 2.643 0 1 HFAF CCOC(=O)c1coc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)n1 962699995 FEFDEQQHFSSLBL-WCQYABFASA-N 402.300 2.698 0 1 HFAF CCOc1ccc2sc(S(C)(=O)=O)nc2c1S(=O)(=O)NC(CC)CC 1772588794 MPMOTFPFRCTXNT-UHFFFAOYSA-N 406.551 2.565 0 1 HFAF C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3ccn(C4CC4)n3)cs2)CO1 1772628939 HZGLGJXZLAZTTP-LDLUMPKVSA-N 418.548 2.818 0 1 HFAF COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1 1857551085 XGTJWUIMMWSYOY-UHFFFAOYSA-N 406.957 2.788 0 1 HFAF COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3C[C@@H](O)C3)c(=O)n2C)cn1 1857643562 KQVBMIJXOAYEIU-GASCZTMLSA-N 408.433 2.932 0 1 HFAF CO[C@]12OC(=O)C(C)=C1C[C@@H]1[C@H](C)CCC[C@]1(C)CCC(=O)[C@H](COC(C)=O)[C@H]2O 2356798031 OUJHZWGONRQLRT-QEHAQCIISA-N 422.518 2.938 0 1 HFAF O=C(Nc1ccccc1)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccco2)n1 2356873216 YFODNBPCLHUVSW-RWQQGDIJSA-N 407.430 2.505 0 1 HFAF O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccc(Cl)cc1 13659687 UNELXFWDGNDOSW-UHFFFAOYSA-N 422.934 2.780 0 3 HFAF CC[C@H](C)NC(=O)C1=CNN2C1=N[C@@H](c1ccc3c(c1)OCO3)C[C@H]2C(F)(F)F 263592342 DNFAXSOUWOPUQM-WNMQOVRZSA-N 410.396 2.808 0 3 HFAF c1ccc(Cn2c(NC3CCN(CCN4CCOCC4)CC3)nc3cccnc32)cc1 29568236 HDRJLEDJINJHHV-UHFFFAOYSA-N 420.561 2.688 0 1 HFAF CN(CCNc1ccc2c(c1)CCS2(=O)=O)C1CCN(C(=O)OC(C)(C)C)CC1 84690794 ZEIDCFZOIAXCTI-UHFFFAOYSA-N 423.579 2.760 0 1 HFAF CCCNC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95894467 JWYYYKBCBIPHLZ-DXIQSLLYSA-N 409.486 2.684 0 1 HFAF COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(=O)NC(C)C)cc1 95894742 ZFSASZLDLYDYGX-NJYVYQBISA-N 409.486 2.602 0 1 HFAF OCCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168745 XUVCZLMHKUZASK-UHFFFAOYSA-N 405.502 2.891 0 1 HFAF CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(OC)cc4)C3)n2)c1 118594115 KLPDEUWGEFCBEU-UHFFFAOYSA-N 405.458 2.856 0 1 HFAF O=C(O)CCC/C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccc(F)cc1 169692176 CVJGVCBPOYDYKS-UOMJNOCESA-N 408.466 2.681 0 1 HFAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccccc2)[C@H]1c1ccc(O)cc1 299811090 WJJPDKPQZZEXIW-GMAHTHKFSA-N 410.470 2.989 0 1 HFAF C[C@H](O)Cc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586889828 HFOPGZMJGNTLHC-KRWDZBQOSA-N 421.545 2.528 0 1 HFAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435695 IFSOYIQBPYGCEK-IMWIBFENSA-N 407.466 2.877 0 1 HFAF CCOC(=O)C1=NNc2cc(-c3ccccc3)nn2[C@]1(O)C(F)(F)C(F)(F)F 1772571812 GAZZRWWBGNGNAM-CQSZACIVSA-N 404.295 2.737 0 1 HFAF C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1 36388160 OOCRIJFZUQRVCB-KRWDZBQOSA-N 403.486 2.863 0 3 HFAF Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)C(C)(C)c1ccccc1 61903871 CSQQBRXKUBZJGK-QFIPXVFZSA-N 414.527 2.769 0 3 HFAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4cc(C(C)(C)C)oc2c34)CC1 598776 FGFAHVLOQQKLNI-UHFFFAOYSA-N 401.438 2.932 0 1 HFAF CN1C(=O)N[C@@H](c2ccc(O)cc2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139957 QFDNUFFOHGSKGW-DVOMOZLQSA-N 400.378 2.900 0 1 HFAF COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)C[C@H]2O)CC1 13820871 MNMXGKPOXVZOEM-OAQYLSRUSA-N 417.550 2.640 0 1 HFAF Nc1ccc(S(=O)(=O)Nc2ncc(Br)cc2Br)cc1 27656353 UXBMZUKVRBRQPV-UHFFFAOYSA-N 407.087 2.990 0 1 HFAF C[C@H](N)[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 28459727 YWNBVZDTKJSSKM-QWHCGFSZSA-N 411.433 2.707 0 1 HFAF CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OC[C@@H]3CCOC3)nc2s1 69063309 GVEJQEIIQCQRCC-LLVKDONJSA-N 400.464 2.705 0 1 HFAF in-vitro COCc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSCCCC(=O)O)c1 73199322 CERPXAWHPJKQQI-QOEWUMFVSA-N 421.559 2.882 0 1 HFAF O=C(NCc1ccc(C(=O)N2CCNCC2)cc1)c1csc(-c2ccccc2)n1 82069781 JWIHFYSSQFLNQU-UHFFFAOYSA-N 406.511 2.786 0 1 HFAF CCOC(=O)/C(=C/c1ccc(Cl)cc1)Cn1nnn(-c2ccc(OC)cc2)c1=O 98083098 ZEMNBLKDQSDBMP-NTCAYCPXSA-N 414.849 2.738 0 1 HFAF COc1ccc(OC)c([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)c1 100281448 QINFRPOTGONOAI-WOJBJXKFSA-N 420.421 2.844 0 1 HFAF O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1)NCCc1ccccc1 101924165 XNTCCZSEOBWWSD-UHFFFAOYSA-N 405.483 2.924 0 1 HFAF CC(C)(CNC(=O)c1c(O)c2ccc(Oc3ccccc3)cc2c(C#N)[n+]1[O-])C(=O)O 146707188 TWYMKHJONDBQBE-UHFFFAOYSA-N 421.409 2.683 0 1 HFAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(N)ncc2[nH]1 586956927 ZUTRLZHYDGFRBZ-UHFFFAOYSA-N 421.482 2.967 0 1 HFAF O=C1CCCN1c1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1 653698602 HMCRZUGLEHFNAK-UHFFFAOYSA-N 410.293 2.881 0 1 HFAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3cc4ccccc4o3)(C(O)O)N12 962667444 NYIJHXGGYBNVBB-BJKOFHAPSA-N 418.449 2.634 0 1 HFAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCC[C@H]4CC(C(=O)O)=C(C1)[C@@]342 2356853377 RGAREFSRENSGTO-JYAQHJJYSA-N 400.567 2.670 0 1 HFAF CCCCCC(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O 13478871 BSGVIAOMGSBTHB-PGRDOPGGSA-N 414.506 2.565 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2C(F)(F)F)C1 61898142 RPASUFYDXQHMBP-KRWDZBQOSA-N 420.453 2.804 0 3 HFAF COc1ccc(-c2noc(-c3ccc(F)cc3Cl)c2C(=O)NC[C@H](O)CO)cc1 774469 ZCVBJWXSDYEWNB-ZDUSSCGKSA-N 420.824 2.893 0 1 HFAF Cc1ccc(S(=O)(=O)NCCN[C@@]2(c3ccccc3)OC(=O)c3ccccc32)cc1 29329432 DAJOKVSLVAAJLL-QHCPKHFHSA-N 422.506 2.935 0 1 HFAF CN(CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1no[n+]([O-])c1C(N)=O 35919532 LGVRQYHRALDQEH-UHFFFAOYSA-N 418.538 2.772 0 1 HFAF CC(C)[C@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82224295 ONTCRQDDINXSCW-LJQANCHMSA-N 424.476 2.965 0 1 HFAF O=C1NCC[C@@H]2c3ccccc3C=CC(=O)N2CCCCN[C@H](c2ccccc2)[C@H]1O 85776297 SIQVIAKJJUTAEQ-GMKZXUHWSA-N 419.525 2.575 0 1 HFAF O=C(COc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CCC[C@@H]1CO 144828138 OKLFYTBLIURGGP-XCLFUZPHSA-N 407.388 2.827 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nnc(-c2ccccc2F)o1 221666682 OTBFEAOWNAZLKM-MISXGVKJSA-N 414.397 2.545 0 1 HFAF Cc1ccccc1-c1nnc([C@@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)o1 221667203 CCYGBRQOYRJHRW-UMVBOHGHSA-N 410.434 2.714 0 1 HFAF COCCCS(=O)(=O)c1ncccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224702591 MWOOTSIOLJVIGK-UHFFFAOYSA-N 402.451 2.737 0 1 HFAF COc1cccc2c1O[C@@H]1C=C(OC[C@]3(C)CO3)C=C(OC[C@@]3(C)CO3)[C@H]1C2=O 299806825 WWHGMIKCBTWRIH-YHBROIRLSA-N 400.427 2.648 0 1 HFAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ncc[nH]c-2n1 586978598 YFQLSHGXJZDINI-VIFPVBQESA-N 413.073 2.778 0 1 HFAF CN(C)C(=O)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1 587112132 ITNHLAYSSYUHHM-UHFFFAOYSA-N 415.379 2.985 0 1 HFAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1nnnn1C 587389417 AVJWQSMDGBYAJL-GOSISDBHSA-N 409.446 2.785 0 1 HFAF CCOC(=O)Cn1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nn1 587762400 YIBLETQSEWVTHP-BMLIUANNSA-N 411.275 2.541 0 1 HFAF CCOC(=O)c1ccc(-n2c(N3CC[C@@H](N(C)C)C3)nc3c(F)cccc3c2=O)cc1 1857553230 WNZMIVQWFAEOQR-QGZVFWFLSA-N 424.476 2.842 0 1 HFAF CC(C)CCC[C@@H](C)CCC[n+]1ccn(CC(P(=O)(O)O)P(=O)(O)O)c1 1857583606 VMLZGKQQWVVWHD-OAHLLOKOSA-O 411.396 2.700 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@@H]1O 2356297214 QAVBEMXBQJJXGA-NNIGNNQHSA-N 414.849 2.537 0 1 HFAF CC(C)(C)CCN[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(COc2ccccc2)n1 2356339367 JNQMGNUNFNWSLT-YSFYHYPLSA-N 413.562 2.982 0 1 HFAF COc1c(O)cc2c(c1OC)-c1c(cc3c(c1OC)OCO3)C(=O)[C@](C)(O)[C@@H](C)C2 2356639243 IXNUVJXELYIQPE-MLMJSJRWSA-N 416.426 2.940 0 1 HFAF C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cn2)C[C@@H](C)N1 1645208 VOYCIUPMLCDDCP-TXEJJXNPSA-N 414.412 2.549 0 1 HFAF COCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F 4799124 PQYXHKOTYBUDBT-VQTJNVASSA-N 416.449 2.516 0 1 HFAF CCNC(=O)Nc1nc2cc(-c3cnn(C)c3)c(OC[C@H]3CCOC3)nc2s1 69063340 XWWLYYMGIBRVJY-NSHDSACASA-N 402.480 2.649 0 1 HFAF COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4ccccc4)CC[C@H]3O)CC2)cc1 84741370 MPELXGYYSPZGGO-DHIUTWEWSA-N 422.525 2.866 0 1 HFAF CCC(=O)N1c2c(ccc(OC)c2O)[C@]23CCN4CCC[C@]5(CC[C@@H]12)CC(=O)O[C@]453 85948042 HVTPIQKJZSQSLM-OVSDDOEQSA-N 412.486 2.687 0 1 HFAF O=C(C1CCCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccn1 95893424 NRWPFAPAEMLRBB-QNWVGRARSA-N 405.498 2.516 0 1 HFAF COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nc2ccccc21 118333197 UGDFYGPIWKIVNH-MOPGFXCFSA-N 416.566 2.532 0 1 HFAF CCN(CC)C1CCN(C[C@H](c2ccccc2)N2CCN(CCOC)CC2)CC1 198330962 BWSHIPXBSXIXGQ-XMMPIXPASA-N 402.627 2.798 0 1 HFAF O=c1c2c(Cl)ccn2nc([C@@H]2CCN2c2ncnc3nc[nH]c23)n1-c1ccccc1 208097725 LSDUTBYQWKVMQR-AWEZNQCLSA-N 418.848 2.756 0 1 HFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(Cl)cnc(Cl)c4[nH]3)c2N)C1 586956054 ZDBCBGDJRDOERW-UHFFFAOYSA-N 412.302 2.832 0 1 HFAF NS(=O)(=O)c1cccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c12 586997412 BYMJLMSLRREMGX-SNAWJCMRSA-N 422.260 2.872 0 1 HFAF NC(=O)NCCC[C@H](N)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587259210 HSGBWZKGPQYUNE-ZETCQYMHSA-N 410.194 2.672 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)O2 587389587 LMRJLRQWWLVMNF-ASSNKEHSSA-N 406.479 2.957 0 1 HFAF Cc1ccc([C@@]2(CNCCCC(=O)O)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962921287 GRXVTEQSSPETJB-XMMPIXPASA-N 409.530 2.541 0 1 HFAF COc1cc2c(cc1OC)C1(CCN(C(C)=O)CC1)N(C(=O)c1ccccc1N)CC2 963160079 VNSOVSFDMBZTAQ-UHFFFAOYSA-N 423.513 2.822 0 1 HFAF O=C(c1cc2n(n1)[C@H](O)CN(Cc1ccc(Cl)c(Cl)c1)C2=O)N1CCCCC1 1772612219 UOVBHNPHLNGUPI-QGZVFWFLSA-N 423.300 2.963 0 1 HFAF Cc1c(C(=O)N2CC[C@H](C(F)(F)F)C[C@@H]2C)cnn1-c1nc(O)c2c(n1)CCC2 1857603536 DWMVSSFXSVJUOK-JQWIXIFHSA-N 409.412 2.968 0 1 HFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCC3)[C@H](O)[C@@H]2[C@@H]1C 2356321983 LJXAILDTKAXIEE-CFWJVTLTSA-N 408.583 2.590 0 1 HFAF CC(C)(O)[C@H]1Cc2c(cc3oc(CO)c(CCCO)c(=O)c3c2OC2CCCC2)O1 2356742375 NTKIRBAUZOMNNZ-LJQANCHMSA-N 418.486 2.606 0 1 HFAF O[C@@H]1[C@@H](NCc2ccc(OC(F)(F)F)cc2)[C@H]2CO[C@@H](O2)[C@@H]1Oc1ccccc1 2356826407 HWZKNAMCTMDLTH-ZRSRNVLSSA-N 411.376 2.607 0 1 HFAF O=C(NCCN1CCOCC1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1 4054672 PPZNLLMXWQTCFE-CTNGQTDRSA-N 413.905 2.880 0 1 HFAF COc1ccc(CCCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N 13559766 YVCCSPPDNARUOV-UHFFFAOYSA-N 408.458 2.950 0 1 HFAF COc1cccc(S(=O)(=O)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)cc2)c1 13760159 WSNUQMQZFVEAAU-INIZCTEOSA-N 403.378 2.780 0 1 HFAF O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)[C@@](O)(c1ccccc1)C1CCC1 22940396 KRGPOQLBUHXBHB-RUZDIDTESA-N 422.525 2.790 0 1 HFAF CCOC(=O)N1CC[C@H]2c3c(nc(-c4cccc5c4COCO5)[nH]c3=O)S[C@@H]2C1 28524489 AFUNLNDYNHXVMA-IUODEOHRSA-N 415.471 2.724 0 1 HFAF O=Cc1ccc(OCc2cn(CCCCN3C(=O)C(=O)c4ccccc43)nn2)cc1 103265193 LPPWWJDCGAXSQC-UHFFFAOYSA-N 404.426 2.679 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ccc(C)nc3C)c(=O)n(C)n2)nc1 218490158 IQQMNILXIXRJMP-MJGOQNOKSA-N 421.501 2.990 0 1 HFAF CC(C)(C(N)=O)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224823917 ACUXEELYFHTRNA-UHFFFAOYSA-N 414.462 2.570 0 1 HFAF CC(C)(C)S(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(-c3ccc(F)cn3)no2)CC1 261190169 YVMZUHMQKYRJHD-MQMHXKEQSA-N 411.503 2.959 0 1 HFAF O=C1C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ncc(Cl)cn3)c2N1 299855991 BKUXDXULWILVMJ-GOSISDBHSA-N 415.240 2.609 0 1 HFAF COC(=O)c1ccc2nc(C[C@@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2n1 586983942 AZFBMPDZERAKBS-OAHLLOKOSA-N 417.263 2.927 0 1 HFAF COC(=O)c1ccc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2c1 587127833 GMHKOVSCVPMGPA-UHFFFAOYSA-N 419.363 2.773 0 1 HFAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1c[nH]c(C(=O)NCCCN(C)C)c1 963610337 OWSOXYHFJLIQRB-IQMFZBJNSA-N 414.550 2.511 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(CCc2ccccc2)no1 1772584753 LXDWPRMFMLFXHK-FMKPAKJESA-N 424.461 2.524 0 1 HFAF C[C@H](C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1)n1cnc2c(N)ncnc21 1857575514 LBIWHPFCTHZQKZ-CYBMUJFWSA-N 419.470 2.909 0 1 HFAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 1857585704 KBOAFTHSMBXFNL-MUGJNUQGSA-N 422.916 2.945 0 1 HFAF COCc1ccc(-c2ccc3nnc(C(N)=O)c(N[C@@H](C)c4ccn(C)n4)c3c2)cn1 1857639392 FFLPHYLMSTVSOK-ZDUSSCGKSA-N 417.473 2.844 0 1 HFAF Cc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1 8593046 WOHNZUKWDTUBBO-UHFFFAOYSA-N 416.462 2.579 0 3 HFAF COc1cc(-c2noc(C)c2C(=O)NCC[C@@H]2CCCN2C)cc(OC)c1OC 61969114 ADCKIWCVWKGATK-HNNXBMFYSA-N 403.479 2.890 0 3 HFAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 768061 CPKJPZNRGYHMFV-PKOBYXMFSA-N 419.934 2.942 0 1 HFAF CCOC(=O)Nc1cc(N)c2nc(CN(C)c3ccc(C(=O)OC)cc3)cnc2n1 1722577 KNHCWKSVPFGWJG-UHFFFAOYSA-N 410.434 2.598 0 1 HFAF CS(=O)(=O)c1nc(-c2cc3c(c(S(C)(=O)=O)n2)CCC3)cc2c1CCCCC2 5582922 AJTSQQMDVGVWAK-UHFFFAOYSA-N 420.556 2.708 0 1 HFAF Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccncc4)no3)C[C@@H]2C)c1 29043012 AKPOETSCZOWHEI-SFHVURJKSA-N 420.517 2.771 0 1 HFAF N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)OCc1ccccc1)Cc1cc(F)c(F)cc1F 40845749 UJUJMICUTPQOHM-BEFAXECRSA-N 419.403 2.694 0 1 HFAF O=C1C[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(Cc2ccccc2)CC1 64503849 MLVKGZMGWVIIOG-VWLOTQADSA-N 403.526 2.696 0 1 HFAF CCC(=O)c1c(O)cc(CCCC(=O)Nc2c3sscc-3[nH]c2=O)oc1=O 95582727 HKRMAIIVKOITTC-UHFFFAOYSA-N 408.457 2.816 0 1 HFAF O=C(c1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccn1 95894186 JLBUVBJQAYLFSF-FDFHNCONSA-N 417.440 2.850 0 1 HFAF O=C(c1ccc2ncccc2c1)N1C[C@@H]2C[C@H](NS(=O)(=O)c3cccs3)[C@H]1C2 96095750 UOEUYEAUOFUZRQ-JEBQAFNWSA-N 413.524 2.878 0 1 HFAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ncccc3N2)c(O)c2ccccc21 101835754 LYECOKUXYUEGBC-UHFFFAOYSA-N 412.471 2.709 0 1 HFAF O=S1(=O)CCC[C@@H]2Nc3ccnn3[C@H](c3ccc(F)c(Br)c3)[C@@H]21 169306434 LDODHLJYKDEZAM-NWANDNLSSA-N 400.273 2.745 0 1 HFAF O=C([C@@H]1CCCO1)N1CCN(C[C@@H](NCc2ccccc2)c2ccc(F)cc2)CC1 198329036 YGAVYVPHWNYWGB-PKTZIBPZSA-N 411.521 2.980 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(C(=O)O)cc4[nH]3)cccc12 586942576 XKKIEXXXYVRQBI-UHFFFAOYSA-N 424.482 2.959 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)OC)nc3)[nH]c2c1 587245425 RKWXLHFGBXKXOE-UHFFFAOYSA-N 403.464 2.882 0 1 HFAF CC1=C[C@@]2(CC(=O)N1CC(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587340338 HDCOXAPKBWBYIK-UNMCSNQZSA-N 411.385 2.850 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H](C(=O)O)[C@H](C(=O)O)C2)N1 587826870 JOXXLUGRYABCHM-RLMIQPIMSA-N 400.244 2.903 0 1 HFAF O=C(O)COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962706869 JTESRVRDUJZXAA-NVXWUHKLSA-N 413.323 2.996 0 1 HFAF CCOC(=O)[C@]1(c2ccc3c(c2)OCCO3)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963586401 VIYCBDVWJPLPFV-LFVRLGFBSA-N 413.470 2.816 0 1 HFAF COc1ccc(CN=c2[nH]c3c(s2)C(=O)N(C)CC(=O)N3Cc2ccccc2)cc1 1857599159 VMQOPFBTQZFHML-UHFFFAOYSA-N 422.510 2.805 0 1 HFAF Cn1cnnc1SCCc1nnc(SCC(=O)Nc2ccc(Cl)cc2)o1 1857771138 HXIZLMBQJVYTSA-UHFFFAOYSA-N 410.912 2.917 0 1 HFAF CNC(=N)NC[C@]1(C)[C@H]2CC3=C(C(=O)O)[C@H](O)C[C@]31[C@@H](C)C[C@@H]2Cc1ccccc1 2356368807 AGPHWDLCBJODIM-VSVSRESTSA-N 411.546 2.787 0 1 HFAF Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)cc1 198623531 KKBVZQDCQXFCHL-FCHUYYIVSA-N 419.525 2.907 0 3 HFAF O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1 12354963 KLGDIFUIQLJAAR-HNNXBMFYSA-N 421.906 2.993 0 1 HFAF COc1ccc(CCNC[C@H](O)COc2ccc(-c3nccn3C)cc2)cc1OC 26014623 KSCDHELJWUZESV-IBGZPJMESA-N 411.502 2.676 0 1 HFAF O=C(CCNC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2=O)cc1 34059722 ZAKACSMWGGBPNE-UHFFFAOYSA-N 407.879 2.523 0 1 HFAF CN[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 36221624 CUUMKKLQAZHRPL-VOVNARLJSA-N 403.475 2.656 0 1 HFAF CNC(=N)c1ccc(OCCCOc2ccc(C(=N)NC)cc2OC)c(OC)c1 40953576 KJPAYQJDULKIHB-UHFFFAOYSA-N 400.479 2.641 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95679861 MGHCISXFIZHWHF-ZMPRRUGASA-N 417.550 2.861 0 1 HFAF O=C(C[C@@H]1SC(=O)NC1=O)Nc1nnc(-c2ccc(Br)cc2)s1 103284961 RQYHLDDFHBNWEH-QMMMGPOBSA-N 413.278 2.648 0 1 HFAF O=C1NC[C@@H](c2ccccc2OCCN2CCOCC2)N1c1ccc2[nH]cnc2c1 116195222 XSPFROIVDYNUKL-FQEVSTJZSA-N 407.474 2.545 0 1 HFAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1 586929992 FPLISDHUHLLGFR-UHFFFAOYSA-N 400.504 2.962 0 1 HFAF COc1cc(N)c(I)cc1-c1nc2ccc(C(N)=O)cc2[nH]1 587179377 VWMGHDZLYVMIHE-UHFFFAOYSA-N 408.199 2.524 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(C)nc1CN1C(=O)c3ccccc3C1=O)O2 587392006 QCEWIECLEOOILP-FQEVSTJZSA-N 416.437 2.813 0 1 HFAF CC/N=c1\c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c(O)oc2ccccc12 617997523 XUEPPBXXADSKEF-JZJYNLBNSA-N 404.444 2.877 0 1 HFAF CCOC(=O)[C@H](Sc1ncnc2c1nnn2Cc1ccccc1Cl)C(C)=O 957848315 HXMYIODDDLKXNV-CQSZACIVSA-N 405.867 2.536 0 1 HFAF CCOc1ccc([C@@]2(CC3OCCO3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962914113 RTBFIXNWVKEKQT-SIKLNZKXSA-N 401.434 2.830 0 1 HFAF COC[C@@]1(c2ccnn2C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192027 XVJIUBNBNUCEAK-CZUORRHYSA-N 403.788 2.581 0 1 HFAF COC(=O)c1cccnc1N[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1 1772616154 XJPXAOVFVWBQMW-HZPDHXFCSA-N 420.473 2.554 0 1 HFAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCC3)C3CCC3)nc(Cl)nc21 1857570272 BJGMUJOSNVRDQV-GHVWTTSJSA-N 403.914 2.773 0 1 HFAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@H]2O)cc1 2356286641 JRHAGGYWQIYFKV-ONCXSQPRSA-N 409.404 2.651 0 1 HFAF C[C@@H](NC(=O)CCCn1ncn2c(cc3occc32)c1=O)c1ccc2c(c1)OCCO2 8965135 AZZCDKTWKMGFEI-CQSZACIVSA-N 422.441 2.671 0 1 HFAF COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3ccc4oc(C(C)=O)cc4c3O[C@@H]1CO2 13434432 FWTDRWPXOUFZKQ-KNQAVFIVSA-N 410.378 2.877 0 1 HFAF biogenic O=C1NC(=O)[C@@H](Cc2ccc(OC[C@H]3COc4cc5c(cc4O3)OCO5)cc2)S1 28714348 HUHTWEJFVKPVSQ-SCLBCKFNSA-N 415.423 2.528 0 1 HFAF COc1cccc(C2(O)CCN([C@H](C)[C@H](O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 28952133 XOZYJPDXACCQDE-MWTRTKDXSA-N 410.514 2.985 0 1 HFAF COc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1 29129222 CQCZOPXBPSUYCC-QGZVFWFLSA-N 423.922 2.603 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1CC[C@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 38146335 KBLRFWMWWKRZIA-SIJNZQJQSA-N 418.346 2.840 0 1 HFAF Cc1cccc(Cn2cc(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)c1 84588081 DLLCELWRDLFOPF-NRFANRHFSA-N 410.428 2.635 0 1 HFAF COc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cc1 95575267 RHYNVXDLIQWYAD-FOIQADDNSA-N 423.517 2.715 0 1 HFAF CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Cl)s1 95605850 ZOLPUEOXQAILTM-UHFFFAOYSA-N 410.912 2.995 0 1 HFAF O=C(Nc1ccc(Cl)cc1Cl)C(=O)Nn1c(S)nc2ccccc2c1=O 102938650 VEUWLYMTMCJJEX-UHFFFAOYSA-N 409.254 2.701 0 1 HFAF COc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c1 116828710 ZXRYYYFEJZOTBI-UWJYYQICSA-N 418.501 2.639 0 1 HFAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)c2cccc(N)c2)CC(=O)O1 169318129 SNQFDHZTBOVQLH-DKSDNHEOSA-N 421.559 2.555 0 1 HFAF COc1cncc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c1 220242750 WITQAGJGFYQCSH-UHFFFAOYSA-N 404.473 2.878 0 1 HFAF Cc1nc(C[C@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)no1 224861089 QYMXFRIVGZZMAD-INIZCTEOSA-N 401.430 2.636 0 1 HFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)[C@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 299886945 YBKFQMSWLKTWKU-VELGLUOQSA-N 414.502 2.918 0 1 HFAF C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@@H]2O 587560426 HSTDXUXVZDBNNB-AGPFASIESA-N 423.513 2.950 0 1 HFAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(N)=O 587576521 HEWGSGFVJCTWPF-NFBKMPQASA-N 421.405 2.968 0 1 HFAF COc1cc2c(cc1F)[C@@]1(C(=O)N2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962662640 ITBDLVDMXFROCX-XZOQPEGZSA-N 421.428 2.677 0 1 HFAF CNC(=N)NC[C@]1(C)[C@H]2CC3=C(C(=O)O)[C@H](O)C[C@]31[C@@H](C)C[C@H]2Cc1ccccc1 2356368805 AGPHWDLCBJODIM-GGAXVFRPSA-N 411.546 2.787 0 1 HFAF CCOC(=O)CNC(=O)N1Cc2cc(-c3cccc(F)c3)ccc2-n2nncc2C1 95601267 KKMQESLFYHUZEB-UHFFFAOYSA-N 409.421 2.662 0 3 HFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccccc1F 198623752 ZCYUCBXDNQGZAD-LEWJYISDSA-N 423.488 2.738 0 3 HFAF O=C(NC1CCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12 2464782 WWUFRACCKVVAAR-UHFFFAOYSA-N 417.531 2.765 0 1 HFAF Cc1c(C(=O)N2CCCC2)sc2ncn(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c(=O)c12 2926674 WEEOBLMPCTWXSC-ZIAGYGMSSA-N 416.547 2.507 0 1 HFAF COc1ccc(NC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1N1CCN(C)CC1 13806244 FHMGXDNSPPUJTF-UHFFFAOYSA-N 423.517 2.998 0 1 HFAF COc1ccc2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O 26025747 HTXZXSFUUKMNIE-UHFFFAOYSA-N 416.238 2.961 0 1 HFAF CN1[C@H](Cc2ccccc2)C(=O)N(CSc2nc3ccccc3o2)S1(=O)=O 26281111 WSAAYFWBLYUOAZ-OAHLLOKOSA-N 403.485 2.508 0 1 HFAF CN1CCN(C[C@@H](O)COc2ccc(F)cc2C(=O)CCc2ccc(F)cc2)CC1 73161235 VYKFCOVHZGANIG-HXUWFJFHSA-N 418.484 2.767 0 1 HFAF O=C(Cc1ccccc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO 95795765 WKNRSKCRZLYZPQ-UMFSSWHCSA-N 416.521 2.994 0 1 HFAF CC(C)(C)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CO)nc12 150026297 RBUKDNPGCFVSTN-QGZVFWFLSA-N 412.469 2.626 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(F)nc3)nc2n1 168741365 YLPQBZSXIRICEB-GJZGRUSLSA-N 424.480 2.676 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@@H](n3cnc4c(N)ncnc43)O1)OC2 169371887 SLENKANPYVXVAP-MZICGWGFSA-N 415.346 2.904 0 1 HFAF COCCNC(=O)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12 169704242 CWZWSPLRRXTDRE-KRWDZBQOSA-N 401.417 2.725 0 1 HFAF C[C@H](NC(=O)CO)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709535 LLVFXHKPCXNPON-HRAATJIYSA-N 411.502 2.698 0 1 HFAF COCCCn1cc(Cl)c2cnc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 216068028 SVDOVHHPIHAJKQ-JLTOFOAXSA-N 420.941 2.767 0 1 HFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(Br)c(F)c2[nH]1 586959098 OPAVDFZACGMRMS-OAHLLOKOSA-N 414.256 2.933 0 1 HFAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3ccc(N)nc3)[nH]c2c1 587254809 PMWZKTVUZKXQII-UHFFFAOYSA-N 409.471 2.940 0 1 HFAF CCOC(=O)C[C@@]1(C(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798988 QQPBLQPQCPROKP-DYZYQPBXSA-N 402.260 2.834 0 1 HFAF COc1cccc2cc3c(nc12)[C@@](c1ccc(OCCO)cc1)(C(C)(C)O)NCC3 963041553 XVBVZQMJSWAJRM-DEOSSOPVSA-N 408.498 2.775 0 1 HFAF CS(=O)(=O)c1nc(-c2ccc(=O)n(Cc3ccccc3)c2)cc(C(F)(F)F)n1 1772578123 BZESVUWWUFOGJG-UHFFFAOYSA-N 409.389 2.776 0 1 HFAF Cc1cc(CC(=O)Nc2ccc(-c3cnccn3)cn2)cnc1-c1ccnc(CO)c1 1857619891 YIPOQZJLJYLPFB-UHFFFAOYSA-N 412.453 2.978 0 1 HFAF CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@H]2CN(Cc3ccc(F)cc3)CCN21 2356633241 QSWWQWAJVKHROM-HXUWFJFHSA-N 417.550 2.795 0 1 HFAF CC1=C(C(=O)O[C@H](C)CO[N+](=O)[O-])[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26578110 RTJPXVZBHNNZJP-ABAIWWIYSA-N 418.362 2.717 0 1 HFAF CC[C@@H](C)[C@@H](N)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1 29211876 KPTOIJVYPGCLGZ-FOIQADDNSA-N 403.958 2.818 0 1 HFAF CN1C(=O)N(C[C@@H](COc2ccc(-c3cccs3)cc2)N(O)C=O)C(=O)C1(C)C 29325946 ZFNITODUSPHELT-HNNXBMFYSA-N 417.487 2.683 0 1 HFAF c1csc(CCNc2ncc(-c3nnn[nH]3)c(Nc3ccc4c(c3)OCCO4)n2)c1 40405449 BBTKUDMPZSPCOV-UHFFFAOYSA-N 422.474 2.888 0 1 HFAF CC1=NN(c2ccc(OCCCOc3no[n+]([O-])c3-c3ccccc3)cc2)C(=O)C1 40430060 XRHZMCSALOKASD-UHFFFAOYSA-N 408.414 2.936 0 1 HFAF CCOc1c(N2CCC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 40466568 AOXRLVMOENHRNV-LBPRGKRZSA-N 403.454 2.748 0 1 HFAF Cc1ncsc1CCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82209335 FZSUGEAZJRDJIN-QGZVFWFLSA-N 423.542 2.854 0 1 HFAF O=S(=O)(N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)c1ccc(Cl)cc1 95785272 WJDABEOCWGFFLO-GOSISDBHSA-N 424.950 2.654 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95904179 ORCQCPFPPURYAF-ZCNNSNEGSA-N 413.474 2.754 0 1 HFAF O=C(Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1)c1ccc(Br)cc1 103199640 RQSZXBCQXOUFMI-CQSZACIVSA-N 405.273 2.584 0 1 HFAF Cc1cc2c(cc1C)[n+](=O)c(C(=O)CC(=O)C(=O)Nc1ccccc1C)c(C)n2O 138310032 BAQMWDCGZVGCEV-UHFFFAOYSA-O 408.434 2.807 0 1 HFAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4ccncc4c3)CC1)C2 167289092 RZESKAYUIYZXNK-UHFFFAOYSA-N 403.486 2.973 0 1 HFAF CCOC(=O)c1ccc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1 587201901 DAOURXOQLCWPLY-QGZVFWFLSA-N 411.414 2.662 0 1 HFAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(S)nc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239852 OVUUMLJQVTXTKZ-KKRWKGTOSA-N 421.523 2.902 0 1 HFAF CCN(CC)c1ccc(-c2nn(-c3nnc(C)c(O)n3)c(=O)c3ccccc23)c(O)c1 587665453 PDLZSNQBOLNCRR-UHFFFAOYSA-N 418.457 2.804 0 1 HFAF COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CC=C[C@]([C@@H](C)OC(C)=O)(C1)[C@@H]23 2356439263 KOBBJYSJVBQNKE-VBLLFZBCSA-N 424.497 2.771 0 1 HFAF COc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)NCc3ccccn3)[C@H]3C=C[C@H]2C3)c(OC)c1 101903686 LEZRGZQBGYDUTI-PBFVBANWSA-N 407.470 2.792 0 3 HFAF Cn1cc(C2=C(c3c([S@@](C)=O)n(C)c4ccccc34)C(=O)NC2=O)c2ccccc21 13447818 BEWICDRUAXGGBV-PMERELPUSA-N 417.490 2.975 0 1 HFAF COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2O)cc1OC 15271785 DXVIBUVPWYGAJO-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic,in-vitro COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)CCO5)CC3)OC2=O)cc1 29412001 HMABRGPFRMSJIN-NRFANRHFSA-N 424.497 2.939 0 1 HFAF CC(=O)O[C@H]1C[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@](C)(CCC2=C[C@@H](O)OC2=O)[C@H]1C 34104997 XOELCTLRLVAXKX-IGQBNRADSA-N 406.475 2.973 0 1 HFAF CN(C)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C 64539928 WBILXYYUMRUDBZ-UHFFFAOYSA-N 417.579 2.920 0 1 HFAF CC(C)CN(C)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccccc1F 82151054 MQMDRCMIIYYJDU-HNNXBMFYSA-N 413.497 2.712 0 1 HFAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO 95677480 HBSXUOUHADHDTK-QOKNQOGYSA-N 421.448 2.554 0 1 HFAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1 95874936 DQONZGXXCUBKLF-ZRBLBEILSA-N 414.571 2.846 0 1 HFAF O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc12 114872155 FRAQPZUFJJIURS-UHFFFAOYSA-N 423.299 2.879 0 1 HFAF Cc1cc(C)c2c(c1)CO[P@](=O)(OC[C@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 169304914 JYKKHTPNZTYTKR-HDBFXVAESA-N 420.358 2.649 0 1 HFAF CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC(OC)C5)c34)cnn2C)cc1 169706110 PKEUSYAXAXEPBM-UHFFFAOYSA-N 403.490 2.828 0 1 HFAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3ccncc3)ccc1-2 209703085 RCYHIHHLAVJHHV-LJQANCHMSA-N 405.454 2.998 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ccc(C)nc3)c(=O)n(C)n2)nc1 218526008 RQJHWSATPKUMNA-AEFFLSMTSA-N 407.474 2.682 0 1 HFAF C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H](CF)[C@@H]1F 219151242 WGFFOASKSASUPL-TXPKVOOTSA-N 403.364 2.581 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(=O)O)cc2[nH]1 586946649 SQSUNFHAXCHPSD-AWEZNQCLSA-N 415.471 2.694 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cccc(C(=O)O)c2[nH]1 586946852 UBMUATYGKYTLHP-CYBMUJFWSA-N 415.471 2.694 0 1 HFAF NC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1 586947150 XEJZXJRLLWROSI-UHFFFAOYSA-N 418.525 2.930 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc([C@@H](N)N=O)cc2[nH]1 586965621 TZLLCBVTKMBEBO-KRWDZBQOSA-N 411.495 2.744 0 1 HFAF CC1=C([C@@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)Cn2nnnc2N1C 962700718 KGXYOZCJOQJMGQ-VBKZILBWSA-N 400.527 2.815 0 1 HFAF Cc1ccc([C@]2(c3cncn3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cn1 962970240 FWZFUHQBCLKKLZ-MGPUTAFESA-N 418.831 2.946 0 1 HFAF C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(C)c(OC)c4)nn32)CC1 1772634344 QZDSOTDQGJAATE-KRWDZBQOSA-N 423.517 2.747 0 1 HFAF CS(=O)(=O)c1cc(-c2ccncc2)cc(S(=O)(=O)c2ccc(CN)s2)c1 1857559758 RWIQPJMRFMSPLU-UHFFFAOYSA-N 408.526 2.505 0 1 HFAF NCCCC[C@@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O 13805049 NQDCPVUCQXGBIN-LPHOPBHVSA-N 420.402 2.804 0 1 HFAF CC[C@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC 14688540 GOOQGTUGASFJCR-BBWISLEPSA-N 414.502 2.709 0 1 HFAF O=C1O[C@@H](Cn2ccccc2=O)CN1c1ccc(N2Cc3cccnc3C2)c(F)c1 40567908 JUWFRAAUTJWOEL-KRWDZBQOSA-N 406.417 2.928 0 1 HFAF CO[C@H]1O[C@H](OC)[C@]2(O)[C@]1(O)CC[C@@H]1[C@@]3(C)CCC[C@](C)(C(=O)O)[C@@H]3CC[C@]12C 40846307 SAZREVKRZBBRGR-GAGQYOGGSA-N 412.523 2.531 0 1 HFAF CN(C)C[C@@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1 103204147 YVFBQZGRRRFSFD-HNNXBMFYSA-N 400.482 2.855 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1 114078956 OINOKQVNBGAIMA-UHFFFAOYSA-N 415.501 2.700 0 1 HFAF C[C@H]1CN(Cc2ccc(Cl)o2)C[C@@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1 142639491 ZSTHLCRVPMHGFU-WFASDCNBSA-N 417.897 2.794 0 1 HFAF Cn1cc(-c2ccc(C3(c4nnc5n4CCS[C@@](C)(CO)C5)CC3)c(F)c2)cn1 148302428 JHTNCJQJLDQSEO-HXUWFJFHSA-N 413.522 2.938 0 1 HFAF O=c1cccc2n1C[C@H]1C[C@@H]2CN([C@H](c2ccccc2)c2sc3ncnn3c2O)C1 169297745 MEXONNBSHNPWOD-ZSZQSSIHSA-N 419.510 2.867 0 1 HFAF CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C1 169340866 LBFCHIWHUQGVMJ-OALUTQOASA-N 415.534 2.941 0 1 HFAF COc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1cccnc1 169349806 IWSXGMLOOSSPEP-UHFFFAOYSA-N 400.442 2.720 0 1 HFAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3c(O)ncnc3[nH]2)CC1 586954681 NDRYUOFVBQHHES-UHFFFAOYSA-N 409.471 2.780 0 1 HFAF O=C(O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587585272 CXHVYRAYDZXYER-WMZHIEFXSA-N 417.373 2.681 0 1 HFAF COC(=O)C[C@H](C(=O)OC)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587809095 QJINXAFPHDUESW-CINOJJQCSA-N 402.260 2.690 0 1 HFAF CCCN1C[C@@H]2C[C@H](C1)C21c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963142855 LMYCTTDQLCMCGP-WIYUPFLASA-N 407.536 2.947 0 1 HFAF CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)CCC[C@@H](C)O 2356432242 UVABTQPHQCPDLH-LKUPVBHCSA-N 423.550 2.689 0 1 HFAF CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C 2138766 SPIVOPLBPNOFTQ-QFYOJZMNSA-N 414.498 2.727 0 1 HFAF biogenic CN(C)[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1(C)C 27420116 LHZQHQURBOUCTI-HNNXBMFYSA-N 404.486 2.765 0 1 HFAF COc1cc2nc(N3CCC(N4Cc5ccccc5C4=O)CC3)nc(N)c2cc1OC 34802024 OSRRPTBTPCDISS-UHFFFAOYSA-N 419.485 2.854 0 1 HFAF COc1ccc([C@@H]2SCC(=O)N2NC(=O)CSc2nc3ccccc3[nH]2)cc1 49116028 JVZTWRFUCMBFMR-SFHVURJKSA-N 414.512 2.969 0 1 HFAF CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1coc2ccc(Br)cc2c1=O 71416602 HPZJPVJJNHPNIX-AWEZNQCLSA-N 407.220 2.747 0 1 HFAF CC(=O)N1CCN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(F)cc2)CC1 82140366 OIPHXVUKXLQWOY-UHFFFAOYSA-N 411.481 2.942 0 1 HFAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cccc(C(N)=O)c3)cc21 95561594 ONWRGTJSQKORAO-KRWDZBQOSA-N 424.453 2.615 0 1 HFAF CCCNC(=O)N1CC2(CN(CC3CC3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95666155 WDNLCLORCPVUIT-IBGZPJMESA-N 412.534 2.609 0 1 HFAF CCC(=O)N1CC2(C1)[C@H](c1ccc(-c3cccc(OC)c3)cc1)[C@H](CO)N2C(C)=O 95794628 BBYUHGUIIBEALQ-JTHBVZDNSA-N 408.498 2.660 0 1 HFAF O=C(c1cccnc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCCC1 95894325 RGFKRLBPNNQSNH-BHDDXSALSA-N 405.498 2.978 0 1 HFAF C[C@H]1Cc2c(Cl)cccc2N1C(=O)Cc1nc(N2CCOCC2)sc1C(=O)O 103240859 BBFGUZXGQBPQCG-NSHDSACASA-N 421.906 2.852 0 1 HFAF COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(CO)CC3)nc12 113276276 MOYYBEGTRKBZRW-UHFFFAOYSA-N 407.257 2.889 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1 195435362 XVVQTXOUNBDUSY-NNLJWKLDSA-N 417.509 2.701 0 1 HFAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3cccnc3)ccc1-2 209697596 WEULXIXWTYFKLI-LJQANCHMSA-N 405.454 2.998 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nnc(-c2ccc(F)cc2)o1 221665954 PAHVPGBAKFTYHR-MISXGVKJSA-N 414.397 2.545 0 1 HFAF O=C(O)CN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1ccccc1Br 473083698 DCAUXUWYCCKZMP-UHFFFAOYSA-N 422.231 2.932 0 1 HFAF O=S(=O)(NCCc1nc2ccc(CCO)cc2[nH]1)c1c(Cl)cccc1Cl 586942264 CBOKHFYLQOJBMQ-UHFFFAOYSA-N 414.314 2.926 0 1 HFAF CSc1ccc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2c1 587181000 KXNSTBCORVUOSI-UHFFFAOYSA-N 414.228 2.988 0 1 HFAF CC(C)(C)OC(=O)NC1(c2nc3cc4c(cc3[nH]2)OCC(=O)N4)CCC(=O)CC1 587234815 XCWXEAVDVVYHCL-UHFFFAOYSA-N 400.435 2.757 0 1 HFAF O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)ccc1F 3024146 IZFQCXXBWBEXNA-UHFFFAOYSA-N 424.425 2.702 0 3 HFAF CC(C)Cc1ccc(CN2CCC[C@H](NC(=O)CSc3nncn3C)C2)cc1 12200851 RNQWQXGMUJKBBD-IBGZPJMESA-N 401.580 2.887 0 3 HFAF O=C(C1CC1)N1CCC(Oc2cccc(C(=O)N3CCCC[C@@H]3CCO)c2)CC1 12710525 FRFVMRSRZJSUBC-LJQANCHMSA-N 400.519 2.844 0 3 HFAF CC(C)c1nc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(F)c2F)cs1 15063876 YBVIRTANQHUUAY-MRXNPFEDSA-N 422.501 2.552 0 3 HFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccs1 198622761 QCTBMCHJYCJCJD-ZWKOTPCHSA-N 411.527 2.660 0 3 HFAF O=S(=O)(NCCNCCOCc1ccc(Cl)cc1)c1cccc2cnccc12 3986659 AUHWQSZMVMMRLM-UHFFFAOYSA-N 419.934 2.973 0 1 HFAF in-vivo CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)/C(=C/C=C4\CCCC(C)(C)C4)[C@@H]3[C@@H]2[C@H]1OC(C)=O 5166461 LJWUZALDGBNRAU-MOCGONKTSA-N 420.458 2.762 0 1 HFAF COc1ccccc1CC(=O)Nc1cnn(CC(=O)NCc2cc(C(C)C)no2)c1 12452560 RSXKXCVLQAILNW-UHFFFAOYSA-N 411.462 2.501 0 1 HFAF COc1cc(C[C@@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14437795 SPICWNPCROOQRU-HUUCEWRRSA-N 414.410 2.736 0 1 HFAF biogenic COc1cccc(CS(=O)(=O)c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1 28649020 BYHBFNRCHQUOFX-UHFFFAOYSA-N 420.443 2.745 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](C)CCN2CCN(c3ccccc3)CC2)cc1 40955018 VNZGWPVLIRALKO-SFHVURJKSA-N 403.548 2.574 0 1 HFAF CN1CCN(CCCOc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)CC1 40973480 CCZUODJSOHJXIY-UHFFFAOYSA-N 410.470 2.888 0 1 HFAF CCOC(=O)c1nc2cc(C)nc(C)n2c1CN1CCN(c2ccccc2OC)CC1 43018300 UQXMUZSMYXSDMF-UHFFFAOYSA-N 423.517 2.854 0 1 HFAF CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(CO)cc(C)nc12 299854394 XWKKOXKPHNQLLO-UHFFFAOYSA-N 414.481 2.956 0 1 HFAF NS(=O)(=O)c1cccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c12 586914467 PDBMPCJRTJICLZ-UHFFFAOYSA-N 409.423 2.979 0 1 HFAF Cc1c(I)cnn1[C@@H](C)c1nc2c(S)nc(S)nc2[nH]1 587183332 XIMTZBKWDVAFLQ-YFKPBYRVSA-N 418.289 2.649 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC[C@](C)(CO)O4 1911573742 IFWMHYWPSRNHEC-ZRCGQRJVSA-N 412.438 2.900 0 1 HFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@H](CO)[C@@H]2Cc2ccnc(-c3ccccc3)n2)cc1 2356288967 NKXDZKQXSLQPAD-KEZOAJOQSA-N 419.525 2.842 0 1 HFAF CNC(=O)[C@H](c1ccccc1)N1CCC[C@@H]1C(=O)NCCc1c[nH]c2ccccc12 2356294904 SDNPWIAWXYDWFO-YADHBBJMSA-N 404.514 2.778 0 1 HFAF CSCC[C@@H](NC(=O)COc1ccc2c(oc(=O)c3ccccc32)c1C)C(=O)O 8300016 WMFMKGCLHZWUHW-MRXNPFEDSA-N 415.467 2.956 0 1 HFAF biogenic COc1cccc2c1CCC[C@H]2C(=O)NCCCN1CCN(c2ccccn2)CC1 12356345 GECKXGAYBCMYGN-OAQYLSRUSA-N 408.546 2.839 0 1 HFAF CN(C)[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)CC1(C)C 27420113 LHZQHQURBOUCTI-OAHLLOKOSA-N 404.486 2.765 0 1 HFAF COc1cc2nc(N3CCC(C(=O)N4[C@@H](C)CC[C@@H]4C)CC3)nc(N)c2cc1OC 29222540 VFEMSFLKRDXIDD-KBPBESRZSA-N 413.522 2.845 0 1 HFAF COC(=O)c1[nH]c2ccc(OC)cc2c1S(=O)(=O)c1cc(O)c(OC)c(OC)c1 45319806 QUTVDQYASFNGSQ-UHFFFAOYSA-N 421.427 2.519 0 1 HFAF CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)c(F)c4)n[nH]c3C2(C)C)CC1 45391933 UOSAKCKTUUCAQF-UHFFFAOYSA-N 417.460 2.859 0 1 HFAF CCCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205701 NIYCPHMIPYCCIJ-QZTJIDSGSA-N 411.506 2.900 0 1 HFAF Cc1cc(Cl)cc2c(N3CCCN(S(C)(=O)=O)CC3)c3c(C)n[nH]c3nc12 95573882 DQPCLLVBGRSNRR-UHFFFAOYSA-N 407.927 2.853 0 1 HFAF CNC(=O)c1c(O)c2c(c3c1O[C@@]1(C)OC[C@H](C)[C@H]1C3)O[C@@]1(C)OC[C@H](C)[C@H]1C2 96900513 OEJKOJFJDJCAAF-IZESQNHTSA-N 403.475 2.619 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1ccn(S(=O)(=O)c2ccc(Cl)s2)c1 114078173 DOSCTASBPDFRET-UHFFFAOYSA-N 424.935 2.964 0 1 HFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)c3)C(C)(C)C2=O)cn1 115730742 XQKWOHNWLKRKNA-UHFFFAOYSA-N 409.446 2.989 0 1 HFAF COCCS(=O)(=O)N1CCN(c2cc(-c3ncc(C)cc3C)c(Cl)cn2)CC1 142585918 QAWRTWPWWKAFRL-UHFFFAOYSA-N 424.954 2.512 0 1 HFAF NC(=O)CCn1cc(-c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2cccc(CO)c2-3)cn1 144905834 XHYKBOAZSMMFQW-HXUWFJFHSA-N 417.387 2.696 0 1 HFAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(CCC(=O)C(N)=O)C2=O)cc1 473240689 HDBIFHFLUQHSSK-UHFFFAOYSA-N 412.486 2.645 0 1 HFAF CN1CCN(c2ccc3nc(-c4cnn5cc(Br)cnc45)[nH]c3c2)CC1 587007581 AQKTVBXABYATBV-UHFFFAOYSA-N 412.295 2.787 0 1 HFAF COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587396728 VXQWLRMYASIEBN-SPLOXXLWSA-N 404.463 2.711 0 1 HFAF Cc1[nH]c2c(C)cc(Cl)cc2c1CCCN1C(=O)[C@H]2[C@H](N=CN2C)N(C)C1=O 587626807 IBBFCSPVFMQNGA-QZTJIDSGSA-N 401.898 2.933 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(C(F)(F)F)N1 587704732 JRWDUNHFWQAUDS-MADCSZMMSA-N 404.223 2.925 0 1 HFAF O=C(O)COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962706872 JTESRVRDUJZXAA-WBVHZDCISA-N 413.323 2.996 0 1 HFAF O=C(COc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(-c3ccccc3)on2)CC[C@@H]1O 2356414011 DHYOQBIXTSLBIF-GIWBLDEGSA-N 422.481 2.988 0 1 HFAF CC[C@](C)(O)C=C(C)C=CC1=CC2=C[C@@H]3[C@H](C(C)=O)C(=O)O[C@]3(C)[C@H](O)C2=CO1 2356541770 YRXFYJLGTKETDE-IXTNQLDESA-N 400.471 2.886 0 1 HFAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(C)=O)CC(C)(C)O2 2487224 RYZHXKWTVKCWLR-LJQANCHMSA-N 406.523 2.940 0 1 HFAF COc1ccc(C(=O)Cc2cc3c(cc2CCN(C)C)OCO3)c(C(=O)O)c1OC 4336476 UZMCBNLWPFVFFI-UHFFFAOYSA-N 415.442 2.660 0 1 HFAF biogenic CNC(=O)N(CCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 5663199 HCSFVQIFIQJOFV-JOCHJYFZSA-N 424.545 2.819 0 1 HFAF O=C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 28771252 MRHRSZKSCAAXNV-UHFFFAOYSA-N 417.343 2.671 0 1 HFAF CCC(=O)c1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1 72183325 QKCQMQCRKHZUPK-NRFANRHFSA-N 405.483 2.828 0 1 HFAF C[C@@H]1CCC/C=C/[C@@H]2O[C@H](C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1)[C@H]2O 82156791 YWWAYEWLZVNRNN-CUHPGSETSA-N 418.530 2.903 0 1 HFAF CCN(C)C(=O)c1cnc(N2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82216701 QNKHXASAKYTZCW-UHFFFAOYSA-N 400.479 2.862 0 1 HFAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1 88260728 YJDHDQCMIJFMCA-PKTZIBPZSA-N 414.571 2.995 0 1 HFAF CCC(=O)N1[C@@H](CO)[C@@H](c2ccc(-c3cccc(OC)c3)cc2)C12CN(C(C)=O)C2 95668123 DDKHNZWSMXLGNZ-JTHBVZDNSA-N 408.498 2.660 0 1 HFAF CCn1ncc2c(N3C[C@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21 101313169 DPFONBIFXAOZIL-HZPDHXFCSA-N 407.478 2.632 0 1 HFAF CCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2 209557989 KMEFNZHCZHNNGO-VOTSOKGWSA-N 411.457 2.863 0 1 HFAF COCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cc(F)cnc21 216046239 UNHCNDUKSOZJAR-MGPUTAFESA-N 418.513 2.642 0 1 HFAF CC(=O)OCn1nnc(-c2ccnc(-c3cn(Cc4ccccc4Cl)cn3)c2)n1 225939224 NPCGMBQJXHGUQX-UHFFFAOYSA-N 409.837 2.821 0 1 HFAF COC(=O)c1ccc2nc([C@H](Cc3ccc(Br)cc3)NC(C)=O)[nH]c2n1 586984108 HTKKZDBAMNGHAO-HNNXBMFYSA-N 417.263 2.927 0 1 HFAF O=C(N[C@@H](Cc1nc2c(Br)ccnc2[nH]1)C(=O)O)OCc1ccccc1 587204192 VQVPXSGGWRYSNS-LBPRGKRZSA-N 419.235 2.643 0 1 HFAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2cccnc2)(c2cnccn2)N1 962722475 XLQLVGGVXXFPNG-QFBILLFUSA-N 418.350 2.920 0 1 HFAF CCNCCCNCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O 1857536472 KFSCGEXHECXAFP-UHFFFAOYSA-N 410.562 2.785 0 1 HFAF CC(=O)Nc1ccc2nc(O)n(C3CCN(C(=O)c4ccccc4)CC3)c(=O)c2c1 1857611983 MAMFAJFGPWCOHR-UHFFFAOYSA-N 406.442 2.538 0 1 HFAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857616143 IITGMICIVDIGOW-UHFFFAOYSA-N 417.560 2.630 0 1 HFAF Cc1c(-c2cnc(N3CCCNCC3)nc2)ccc2c(N=c3cncc[nH]3)ccnc12 1857617451 CTKGGUASKZGEDZ-UHFFFAOYSA-N 412.501 2.755 0 1 HFAF COC(=O)[C@@]12CO[C@H](O)[C@]3(CC[C@@H]1OC(C)=O)[C@@H]2CC[C@@H]1[C@@H](C)c2ccoc2C[C@H]13 2356486825 FPDAFBQOLXOEHH-HGAXPNMLSA-N 418.486 2.802 0 1 HFAF CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1 198838213 RLEHQGVAWUPPSO-VXKWHMMOSA-N 419.525 2.941 0 3 HFAF COC(=O)N(CC(N)=O)C(=O)c1c(F)ccc2c(C(F)(F)F)c(OC)ccc12 595968 DHPBETKSQLFHAG-UHFFFAOYSA-N 402.300 2.700 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1CC[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 3637091 OZZXOUBEEJVMRP-COEMCCDRSA-N 408.347 2.565 0 1 HFAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3cc(F)ccc3F)ccc21 4971596 OPGNISZVPKVTPL-UHFFFAOYSA-N 408.426 2.676 0 1 HFAF O=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12)Oc1ccc(Br)cc1 13153439 YXLOWKBVOAIKOB-IGCPOSHWSA-N 416.271 2.798 0 1 HFAF COCc1ccc(COC(C)=O)c2c1C(=O)[C@@H](OC(C)=O)[C@H](C(C)(C)OC(C)=O)C2 15151119 FJOPARPZJSUZSY-NQIIRXRSSA-N 420.458 2.525 0 1 HFAF biogenic Cc1cccc(CCNC(=O)Cn2cnc3onc(-c4ccc(F)cc4)c3c2=O)c1 20574377 BNBUYZBOIFABKH-UHFFFAOYSA-N 406.417 2.858 0 1 HFAF Cc1cc2n(c(=O)c1C(N)=O)Cc1cc3cc(OCCN4CCCCC4)ccc3nc1-2 27655871 YXATZJIUZUURPK-UHFFFAOYSA-N 418.497 2.697 0 1 HFAF Cc1ccc(C(=O)N[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1S(=O)(=O)N1CCOCC1 29045523 SAJLLMGPNQDUBM-LQBOVUBWSA-N 420.575 2.961 0 1 HFAF CN(C)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081058 DOZLOIUBFLOCMU-INIZCTEOSA-N 413.499 2.849 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccco1 82142814 PDCWISPYJDJOOE-UHFFFAOYSA-N 413.865 2.868 0 1 HFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95711091 XAOCIXPYQVKKOC-QEEYODRMSA-N 401.482 2.669 0 1 HFAF COc1ccc2c(c1)O[C@]13CCN(C)C[C@H]1[C@@H]2[C@@H](C(=O)c1ccc(F)cc1)C(=O)N3 150338620 OCELDCZZMPZZKW-JBYGMCGMSA-N 410.445 2.587 0 1 HFAF CN(C)C(=O)c1cc(F)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701908 BKOJPVUATKKYKQ-UHFFFAOYSA-N 421.436 2.981 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N4CC[C@](C)(O)C4)n3)C2)cc1 261117219 IZCAYEQDZYOKAU-UQJUWTFNSA-N 424.545 2.898 0 1 HFAF CCOC(=O)CCc1nc2nc(N(C)[C@@H](C)[C@@H](O)c3ccccc3)ccc2nc1O 299880834 MYODWVNQQRBIFM-VBKZILBWSA-N 410.474 2.784 0 1 HFAF COc1ccc2[nH]c(-c3ccccc3)c(C(=O)CN(C)CC(=O)N3CCOCC3)c2c1 473154810 LYIHJKGXTOKLHM-UHFFFAOYSA-N 421.497 2.817 0 1 HFAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1 586908922 CURCUTGQVMXFMU-GFCCVEGCSA-N 407.879 2.975 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@]14CCNC4)[C@@H](C2)C3=O 587440475 ABHRQHILPGIHNK-PBNUPURSSA-N 414.502 2.802 0 1 HFAF CN1CCN(c2ncc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CC1 587597413 UZFLWHXLXQKYGN-SIKLNZKXSA-N 418.453 2.637 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1c2cnn1C 587760718 QCOMQDURXSIEIJ-NIVTXAMTSA-N 421.270 2.518 0 1 HFAF COc1ccc([C@]2(CCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963017519 CTISOFMSUGAFHB-FATZIPQQSA-N 410.470 2.866 0 1 HFAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cnc(C4CC4)nc3)CC2)N1 1857548926 XOQJVNRIOQOFPL-SFHVURJKSA-N 422.411 2.553 0 1 HFAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@H](c2ccccc2)[C@@H]1NC(=O)C1CC1 2356298206 BQUGNFVHJMNPGW-DPLHUUCSSA-N 407.514 2.989 0 1 HFAF COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(OC)cc1)N(Cc1ccc(OC)cc1)[CH]N2 2356871720 XBWDDAOQZRSKHK-QFIPXVFZSA-N 422.505 2.887 0 1 HFAF O=C(O)CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCC2)C1 27203108 KVYAMGXZFZSPFH-INIZCTEOSA-N 407.898 2.601 0 1 HFAF COC(=O)[C@@H]1C[C@@H](N(C)C)C(=O)[C@@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 28524652 QFWDZXVIJNCCSH-OCZWQPKMSA-N 417.502 2.999 0 1 HFAF Cn1cnc(NCc2ccncc2)c1-c1nnc(NCc2ccc3c(c2)OCO3)o1 28571498 UQKIMTZGDDFLIL-UHFFFAOYSA-N 405.418 2.818 0 1 HFAF O=C1OC2(CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)CN1Cc1ccccc1 28760219 LJYIAFIZJRUNCW-SIKLNZKXSA-N 424.497 2.674 0 1 HFAF O=C1Nc2ccc3ncccc3c2/C1=C/Nc1ccc(N2CCN(CCO)CC2)cc1 45325065 XYYBFMZFLRBOMF-SILNSSARSA-N 415.497 2.754 0 1 HFAF O=C(Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)[C@H](c1ccccc1)CN2)C1CC1 82210211 COIOGDNSMKHKDP-SFHVURJKSA-N 408.502 2.954 0 1 HFAF O=C(O)Cc1sc(/C=C2\NC(=O)CS2)nc1-c1ccc(Br)cn1 95603946 BFSPDMQTMAIVRR-NYYWCZLTSA-N 412.290 2.756 0 1 HFAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95677558 ABKGFAHRWOKBSI-AHRSYUTCSA-N 421.513 2.942 0 1 HFAF COCC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccc(OC)cc3)cc1)[C@@H]2CO 95874006 DBAXGKQCDLOEIZ-CUYJMHBOSA-N 424.541 2.760 0 1 HFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3ccc(F)cc32)CC1 101500648 COXAVLPZGJLXOV-RHNCMZPLSA-N 409.527 2.783 0 1 HFAF O=C(Cc1ccc(/C=C/CN2Cc3cc4ccccc4nc3C2=O)cc1)NCCO 103179337 JEADBADDQPRRMF-ONEGZZNKSA-N 401.466 2.555 0 1 HFAF C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)cc2)C1 116977835 ZLQVCNYZYNKHFY-CQSZACIVSA-N 404.474 2.931 0 1 HFAF COc1cc(-c2cc3ncccc3c(OC[C@H]3CC(=O)NO3)n2)cc(OC)c1OC 141868670 HCNHJMCOTOMFJM-CYBMUJFWSA-N 411.414 2.522 0 1 HFAF COC(=O)CCCC(=O)O[C@H]1C[C@H]2/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H](O)[C@@H]2C1 169354489 DQTOEHRRZHWKST-QHTLITKCSA-N 408.491 2.857 0 1 HFAF COc1ccc(CN2C[C@@H](C)[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205438713 KURKKPDBLFUIGX-BEFAXECRSA-N 423.517 2.556 0 1 HFAF COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CCN2CCN(C)CC2)cc1 206067767 ZSNUNHRDYBRQSE-UHFFFAOYSA-N 423.966 2.939 0 1 HFAF COc1ccc2[nH]cc([C@]3(O)C(=O)Nc4ccc(I)cc43)c2c1 299825901 CTJUTNOSUMPPGS-KRWDZBQOSA-N 420.206 2.969 0 1 HFAF CCOC(=O)C[C@]1(CNC(=O)OC(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426671 APEIFYRUXCUFMQ-SPLOXXLWSA-N 405.447 2.659 0 1 HFAF COC(=O)C[C@]1(CCNC(=O)OC(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429157 OALDUNCRHFYIRR-SZNDQCEHSA-N 405.447 2.659 0 1 HFAF CCOC(=O)C[C@H](C(=O)OCC)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599772 ZWIMDVYNNBGDKG-FIKMYACPSA-N 414.410 2.855 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(C(F)(F)F)N1 587708205 ZYMICFISQCRUGI-MADCSZMMSA-N 404.223 2.925 0 1 HFAF N=C1NC(=N)N(OCCCOc2ccc(Cl)cc2Cl)C2(CCOCC2)N1 1772599187 HZQMNBWAFWRIFS-UHFFFAOYSA-N 402.282 2.565 0 1 HFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1 1857646038 LGAPOOHXNBODQQ-QGZVFWFLSA-N 401.463 2.794 0 1 HFAF CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](C)(O)[C@H](O)C[C@H](O)C=CC=C[C@H]1CCC[C@@H](O)C1 2356325430 XNMHAPGNSVZRGY-WIFLLDKFSA-N 420.546 2.577 0 1 HFAF COc1ccc([C@@H]2[C@H](C(=O)N(C)C[C@H]3CCCN4CCCC[C@@H]34)CC(=O)N2C)cc1 2356619317 BABDFVCADQDSRG-WRHDZBKDSA-N 413.562 2.938 0 1 HFAF Cc1cccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)C/C=C/c2ccccc2)c1 61903711 RKRLZRBQTLLAMR-ICKBMGCOSA-N 412.511 2.894 0 3 HFAF O[C@@H]1CS[C@@H](n2cnc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]1O 28656131 XUIYCLQDMOOVSQ-IXPVHAAZSA-N 412.302 2.712 0 1 HFAF CN(C(=O)Cc1ccccc1)C1CCN(CCCN2C(=O)COc3ccccc32)CC1 64564387 JRLRPPKTYBXZTF-UHFFFAOYSA-N 421.541 2.968 0 1 HFAF CC(=O)NCCn1c(-c2cccnc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179543 OBJJFWCQSWRSEF-UHFFFAOYSA-N 419.464 2.818 0 1 HFAF O=C(Nc1cccnc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1 96269615 VVIQCBKAZPYKRJ-UHFFFAOYSA-N 407.499 2.802 0 1 HFAF Cc1onc([C@H]2CC[C@H](F)CN2)c1COc1ccc(C(=O)NC2CCOCC2)cn1 169685423 FPIAHNKGLMTZIN-MAUKXSAKSA-N 418.469 2.628 0 1 HFAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4c(S)nc(S)nc4[nH]3)cc12 587037349 HZFWGFCRJVRSNH-LURJTMIESA-N 405.534 2.678 0 1 HFAF CCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587392766 CZXNEVBZFWYAFO-DYESRHJHSA-N 404.463 2.854 0 1 HFAF Cn1nc(N)c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc21 653842122 LLNFBSQVFXOHIC-UHFFFAOYSA-N 410.909 2.977 0 1 HFAF O=C(CC1CCOCC1)N1CCC2(CC1)C[C@@H]2CNC(=O)N1Cc2ccncc2C1 1772628082 DKTPAFWDLCSEAW-HXUWFJFHSA-N 412.534 2.552 0 1 HFAF COc1cc([C@@H](O)[C@@H]2C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 5395971 UNWCWBJEKCTIML-JSNMRZPZSA-N 416.426 2.506 0 1 HFAF CC(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)OCc1ccc(S(C)(=O)=O)cc1 49113679 RLLKYDIQAAEVAE-JOCHJYFZSA-N 415.511 2.757 0 1 HFAF O=C(Nc1ccccc1)N1CC[C@]2(OCCN2S(=O)(=O)c2ccccc2)[C@@H](F)C1 73385897 JSJWQXSSQJPVPR-ICSRJNTNSA-N 419.478 2.680 0 1 HFAF O=C(c1cccc(S(=O)(=O)Nc2c(F)cccc2F)c1)N1CCN2CCC[C@@H]2C1 113740390 CQXJKNXBJWCGEY-OAHLLOKOSA-N 421.469 2.686 0 1 HFAF COc1cc2c(cc1OC)[C@@]1(O)[C@@H](CO2)Oc2c(ccc3c2C=CC(C)(C)O3)[C@H]1O 196193600 GTTYWSVJHDDLOD-KJXAQDMKSA-N 412.438 2.963 0 1 HFAF CCc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCC[C@H](N)C3)n2)n1 217959652 PVWAGDPUHOTXMR-INIZCTEOSA-N 400.490 2.762 0 1 HFAF Cc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cnnc2)cc1)C3 263620462 GHULVZIKWFGNRE-JOCHJYFZSA-N 402.458 2.606 0 1 HFAF in-vitro COc1cc2nc(Sc3nnc(N)s3)n(-c3ccccc3)c(=O)c2cc1OC 299825561 CSPJIOQBZBNMEQ-UHFFFAOYSA-N 413.484 2.988 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1 586960343 BBUMIIUVGPPDKJ-JTQLQIEISA-N 422.536 2.525 0 1 HFAF O=S(=O)(c1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1)N1CCOCC1 587017089 HVAMKOONXCOTMN-MRXNPFEDSA-N 420.516 2.559 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2ccc(CC(=O)OCC)cc2[nH]1 587567696 JDMNVAXZSCHZNL-UHFFFAOYSA-N 406.479 2.588 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c(c(C(=O)O)nn3C)C2)N1 587765364 SYPWFBBFJSSPJO-LZVRBXCZSA-N 408.271 2.938 0 1 HFAF Cc1c(C(=O)CSCCNC(=O)C2CCCCC2)[n+](=O)c2ccccc2n1O 653823162 PUUZRKYZYUTMRV-UHFFFAOYSA-O 404.512 2.714 0 1 HFAF O=C([C@@H]1CCCN(c2ccc3nc(C4(c5ccon5)CC4)[nH]c3n2)C1)N1CCCC1 1772574083 BEWFPMSODMCNHY-OAHLLOKOSA-N 406.490 2.865 0 1 HFAF Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21 1857606296 LVEUPFUJRKZPEN-UHFFFAOYSA-N 411.824 2.835 0 1 HFAF COC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)NC(=O)CO4)c(F)c2)C(=O)O1 1857637769 ATJIKVIQZJEANP-ZDUSSCGKSA-N 415.377 2.505 0 1 HFAF CC1(C)CN(C(=O)NCc2ccccc2)C[C@H]2CN(C(=O)c3ccc(F)cc3)CCN21 2356303237 OONDASOIKAAQLW-OAQYLSRUSA-N 424.520 2.956 0 1 HFAF COc1cc(C)c2c(c1CO)Oc1c(c(C)c(O)c3c1[C@@H](OC)OC3=O)OC2=O 2356334640 KVGZEQUGCRWFIX-FQEVSTJZSA-N 402.355 2.650 0 1 HFAF COc1ccccc1N1CCN(C[C@@H]2CSc3nc4ccccc4c(=O)n32)CC1 13780714 CCITXUSEXHWNOM-MRXNPFEDSA-N 408.527 2.874 0 1 HFAF CC(C)NCC(=O)Nc1nc2cc3nc(NC(=O)CNC(C)C)sc3cc2s1 27109800 XIHLKYTYBGXOGT-UHFFFAOYSA-N 420.564 2.779 0 1 HFAF O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCNCC1 45338504 HVKGBUOWSSCKRD-UHFFFAOYSA-N 423.275 2.710 0 1 HFAF C[C@H]1C(=O)N(c2ccc(S(C)(=O)=O)cc2)C(=O)N1Cc1ccnc2ccccc12 71329319 JWDCBJLGCVILNA-AWEZNQCLSA-N 409.467 2.996 0 1 HFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95904561 CHRDAOUUFIVDBE-ULQDDVLXSA-N 415.317 2.548 0 1 HFAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-n2cc(CN3CC(O)C3)cn2)cc1 144146680 SXYVCAXWIMZRRE-UHFFFAOYSA-N 416.529 2.862 0 1 HFAF O=C1CC[C@@H](CO)N1CCOc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144854585 LDSBVRBLWIEJQK-RBZFPXEDSA-N 407.388 2.827 0 1 HFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@H]4CN(C(=O)c5ncco5)C[C@H]4C3)nc21 145091063 IOSGOHFTBLNTCF-JKSUJKDBSA-N 421.501 2.945 0 1 HFAF COc1ccc(-n2c(C)nc3ccc(C(=O)c4c(C)nn(C)c4O)cc3c2=O)cc1 299839909 ZXSWLJADRKCNGB-UHFFFAOYSA-N 404.426 2.681 0 1 HFAF O=C1Cc2cc(-c3noc([C@@H]4[C@@H]5C[C@H]5CN4C(=O)COc4ccccc4)n3)ccc2N1 299856904 KTASILKHUVMXBQ-XPIZARPCSA-N 416.437 2.830 0 1 HFAF COC(=O)c1ccnc2[nH]c([C@@H](CCSC)NS(=O)(=O)c3ccccc3)nc12 586934993 FJTFOSNJQOZTBM-CQSZACIVSA-N 420.516 2.517 0 1 HFAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587223331 CCQRBUHIRGYVBV-CQSZACIVSA-N 418.457 2.706 0 1 HFAF CCC12CN3CCN(CC(C3)[C@@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)C2 587792550 OTRUSCXDAULZMJ-HSKMESGMSA-N 408.359 2.975 0 1 HFAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4ccc(S(=O)(=O)N(C)C)cc4[nH]1)(C3)C2 587950841 OKMSRPBNTVOBTM-XFKLWTPLSA-N 417.531 2.967 0 1 HFAF CC(=O)c1ccc2c(c1)C1(CCN(C=O)CC1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637860 YNKIORVSNHYIFZ-SFHVURJKSA-N 416.474 2.583 0 1 HFAF CON[C@@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 1772582305 BHSGEHCPSALEAZ-DYBQJKRYSA-N 419.562 2.734 0 1 HFAF COc1ccc2[nH]c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2c1 1857540268 LAJQOYKQJPCJIP-OAHLLOKOSA-N 405.454 2.732 0 1 HFAF COC(=O)[C@@]1(Cc2ccc3c(c2)C[C@@H](O)C(C)(C)O3)OC(=O)C(O)=C1c1ccccc1 2356800130 PSCBKXCZUOOZDC-KOSHJBKYSA-N 424.449 2.741 0 1 HFAF CN(Cc1ccccc1F)C(=O)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C[C@@]23C=C[C@H]1O3 263590769 PEZKTWLGMLPVLO-CTVDGRRTSA-N 406.457 2.766 0 3 HFAF O=C(c1cn(C(=O)N2CCOCC2)c2ccccc12)[C@@H]1CS[C@H](c2cccnc2)N1 13737481 RIEFLJGWNXEMSW-GHTZIAJQSA-N 422.510 2.923 0 1 HFAF COc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(N)c2cc1OC 25963804 DCOWFYLEXDOVAM-UHFFFAOYSA-N 421.501 2.511 0 1 HFAF N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccc(F)cc1)Cc1ccccc1F 42966682 BEJASTAEGYTGDG-MOPGFXCFSA-N 401.457 2.646 0 1 HFAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO 95677482 HBSXUOUHADHDTK-SIXWZSSISA-N 421.448 2.554 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95904186 ORCQCPFPPURYAF-XUVXKRRUSA-N 413.474 2.754 0 1 HFAF CN(C)C(=O)[C@@H]1C[C@@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1 117659970 NXZWFFIZPRXGPO-WMZOPIPTSA-N 416.485 2.532 0 1 HFAF Cn1nnnc1[C@@](C)(CC1CC1)NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1 146186766 SMTYGFJYRTUBLQ-GOSISDBHSA-N 424.427 2.869 0 1 HFAF Cc1nn(-c2ccccc2)c2nc(C3CCN(C(=O)C4CCNCC4)CC3)nc(O)c12 147360439 KMSKWFLZRPJVRC-UHFFFAOYSA-N 420.517 2.535 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCN[C@@H](C)CC3)n2)n1 211053422 ATMQYZNWXYJUNO-HNNXBMFYSA-N 400.490 2.769 0 1 HFAF COC(=O)c1cc2[nH]c([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)nc2cc1OC 587194138 MHVYVQRGFGXKTD-CYBMUJFWSA-N 406.483 2.876 0 1 HFAF CCN=c1nc(-n2nc(-c3ccc(C(F)(F)F)cc3)cc2OCC)[nH]c(=NCC)[nH]1 587865756 HTVSCRXTNBFNJP-UHFFFAOYSA-N 421.427 2.849 0 1 HFAF C[C@]1(c2ccc(-n3cnnn3)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697122 LGWCJUNUYWYEBN-SJLPKXTDSA-N 421.354 2.683 0 1 HFAF CC(C)(C)[C@]1(CC(=O)c2ccccc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963218845 JKLNPUBQCBPPKA-XFAGBWLFSA-N 420.513 2.682 0 1 HFAF COc1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)ccn1 1772621961 GZRWSOZXUNJKDO-VGSWGCGISA-N 408.506 2.822 0 1 HFAF O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCC[C@H]1c1nccs1 1772628294 ZMTPEIQAERZMKN-KRWDZBQOSA-N 414.535 2.839 0 1 HFAF O=S(=O)(c1ccc2c(c1)c(=NC1CCCCC1)[nH]n2C1CC1)N1CCC(O)CC1 1911580923 RVMOUMLHVUNOAA-UHFFFAOYSA-N 418.563 2.683 0 1 HFAF Cc1ccccc1CN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356305678 WKZDZAHNYDFFLS-AFXVXQJMSA-N 404.514 2.537 0 1 HFAF O=C(NCc1c(F)cccc1F)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C[C@@]23C=C[C@H]1O3 263590881 WYJZLRPZVQEAQV-URFJDIBFSA-N 410.420 2.563 0 3 HFAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCO 4049489 PKZSRMDYUDOTCI-FUHWJXTLSA-N 419.275 2.658 0 1 HFAF CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N32)cc1OC 6595923 QTUWSKMSFWZRMM-WZONZLPQSA-N 419.481 2.890 0 1 HFAF biogenic COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)CCC3)cc1 10894986 SOZVMQYBZHHSQC-FQEVSTJZSA-N 400.500 2.976 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1CC[C@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 32017118 KBLRFWMWWKRZIA-LEHFNCSKSA-N 418.346 2.840 0 1 HFAF C[C@@H](Oc1ccccc1C(=O)N(C)C)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45255663 KCEBLUVNIZSTSZ-QZTJIDSGSA-N 423.513 2.529 0 1 HFAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H](C)F)o1 101176611 WWSNTFDUUVNWIC-XHDPSFHLSA-N 415.421 2.846 0 1 HFAF Cc1cccc(S(=O)(=O)NCCN2CCN(c3nsc4ccccc34)CC2)c1 114599389 IHUSAUOGQDOBGQ-UHFFFAOYSA-N 416.572 2.705 0 1 HFAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccc5c(c4)CNC5=O)ncc23)ccn1 261187959 YCJQAJLNMBONMT-UHFFFAOYSA-N 413.441 2.893 0 1 HFAF NS(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2c1 587019199 KAMZGQRTDQEHDT-UHFFFAOYSA-N 419.513 2.571 0 1 HFAF COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]1)C2 587247629 VIDCBKWKQNIVIB-HSZRJFAPSA-N 403.486 2.670 0 1 HFAF Cc1cc2c(cc1O)[C@H](c1cn3cccc(Br)c3n1)N[C@H](C(=O)O)C2 963493103 VKDQFXQEYLAFQI-XJKSGUPXSA-N 402.248 2.799 0 1 HFAF C[C@@H](NC(=O)COC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)C12CC3CC(CC(C3)C1)C2 6051682 ILJIYSCFNJXAKN-VOVQRCPQSA-N 420.575 2.705 0 1 HFAF O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)Nc1ccccc1 6739113 SOFPBSYIJKPHBD-IAGOWNOFSA-N 401.513 2.548 0 1 HFAF COc1ccc(C(=O)c2c(NC(C)=O)sc3c2CCN(C(C)=O)C3)cc1OC 13442774 YAUPRRUFHGKXLW-UHFFFAOYSA-N 402.472 2.859 0 1 HFAF O=C(OCc1ccc2nsnc2c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 13864308 XEUPJBNLRVRJEF-UHFFFAOYSA-N 423.498 2.756 0 1 HFAF COc1cc(CC(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1 28457817 SSTLYRBIKZIHDI-UHFFFAOYSA-N 412.486 2.756 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95693066 IMTXHMNNEPVREU-QYWGDWMGSA-N 417.550 2.861 0 1 HFAF CCC(C)(C)[C@@H]1CCc2n[nH]c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2C1 95921180 CPRLKIUEXBBIHS-CQSZACIVSA-N 404.536 2.528 0 1 HFAF in-vitro Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCNCC3)n2)n[nH]1 96269744 DLAKFNPHZDVWQL-LBPRGKRZSA-N 415.452 2.508 0 1 HFAF O=S(=O)(CC1CC1)NCCOc1cccc([C@]2(Cc3ccccc3)CCNC2)c1 114246196 KOMIOKKXRGKQFZ-QHCPKHFHSA-N 414.571 2.869 0 1 HFAF Cc1c(Cl)cc(OC(F)F)c2nc(CCc3nc(N4CCCC4)n(C)n3)nn12 210590000 OIPXBXSLJFMURI-UHFFFAOYSA-N 411.844 2.806 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(Br)ncc3[nH]2)cc1 586932272 ZBBQQJCKZLXXDR-UHFFFAOYSA-N 411.281 2.550 0 1 HFAF CCn1cc(Br)c(Cc2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)n1 587001368 WUFCIDLZQPRKDE-UHFFFAOYSA-N 415.295 2.888 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1ccccc1OCC(=O)N1CCC(O)CC1)[C@@H](C2)C3=O 587443698 LZFCENGFJIBWHK-UUOWRZLLSA-N 423.465 2.546 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(F)c(F)c1)C(O)O 587558800 UREUTWFMHMQYST-DYESRHJHSA-N 400.333 2.838 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N(CCO)CCO)cc1 587568805 DUMGTDIIIDXDSM-QPPBQGQZSA-N 421.449 2.886 0 1 HFAF NS(=O)(=O)c1ccc(-n2nc(C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)cc1 1857576921 UUJZOTWBQLKMRK-UHFFFAOYSA-N 411.361 2.904 0 1 HFAF O=S(=O)(c1ccc(F)cc1)N1CCOC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1 2356288110 WRPZMJIGHPCWCQ-AWEZNQCLSA-N 420.384 2.708 0 1 HFAF CC(C)(C)CCN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356339364 JNQMGNUNFNWSLT-CBPXPLCBSA-N 413.562 2.982 0 1 HFAF COC(=O)CC[C@@H]1C(=O)CC[C@]2(C)[C@H]([C@H](C)CCC(=O)N[C@H](C)C(=O)O)CC[C@H]12 2356534784 JEZJXAGKBYFVTH-FPEZAISTSA-N 409.523 2.957 0 1 HFAF O=C(Nc1ccc(F)cc1F)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1 6877477 QNEIXOTYICXKGY-IBGZPJMESA-N 413.424 2.940 0 1 HFAF O=C(c1noc2ncnc(N3CCCC3)c12)N1CCN(c2cccc(Cl)c2)CC1 9687985 ODLLEZWCHVGQLW-UHFFFAOYSA-N 412.881 2.834 0 1 HFAF COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4N(C)C(=O)N32)CC1 11688776 WWUYCMFIAYLODE-QGZVFWFLSA-N 405.502 2.518 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)[nH]c3=O)cccc12 13761370 QGWCWMMDAPXEJF-UHFFFAOYSA-N 423.292 2.552 0 1 HFAF OC[C@H]1O[C@H](c2ccc(OCc3ccccc3)cc2OCc2ccccc2)[C@@H](O)[C@@H]1O 17104332 KBACUDVPRKZJBA-ZKGSSEMHSA-N 422.477 2.999 0 1 HFAF c1ccc(-n2cnnn2)c(Cc2nc3c(NCC[C@H]4CCCCN4)nccc3o2)c1 28526016 NEEBGCAKJPDPFV-MRXNPFEDSA-N 404.478 2.733 0 1 HFAF CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3cccc(N(C)S(C)(=O)=O)c3)cc2C1 38216277 KJGGJMVDQRUQSH-LJQANCHMSA-N 422.572 2.544 0 1 HFAF C[C@@H](Oc1cccc2c(=O)[nH]ccc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45318064 YGOXZGSCGTYEBU-IAGOWNOFSA-N 419.481 2.669 0 1 HFAF COC(=O)N1C[C@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1 72178747 LDEGTNAWHNANQW-WOJBJXKFSA-N 419.497 2.501 0 1 HFAF O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCO[N+](=O)[O-])cc(O)c12 96273311 BUNRKGHMULWETB-UHFFFAOYSA-N 401.327 2.524 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccccc4-c4ncccn4)C[C@H]32)n1 145516578 IYMMQDYNDIQIHJ-FXAWDEMLSA-N 400.486 2.901 0 1 HFAF COc1cnc(C(=O)Nc2cccc([C@@]3(C(F)(F)F)CCSC(N)=N3)c2)cn1 147082641 PGXPQOXTAQHLQV-MRXNPFEDSA-N 411.409 2.947 0 1 HFAF O=C(Nc1ccc(N2CCN(C(=O)c3ccn[nH]3)CC2)cc1)N1Cc2ccccc2C1 165836183 HLYKDSVCZGPRLG-UHFFFAOYSA-N 416.485 2.920 0 1 HFAF CC(CN)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)CC1 166590477 KYHJQOZWEAFWOB-GFCCVEGCSA-N 401.438 2.668 0 1 HFAF CCOCC(=O)N1CC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 167486420 HSCJVTUSXBJZHN-HXUWFJFHSA-N 410.474 2.646 0 1 HFAF NC1=N[C@](c2cc(NC(=O)c3ccc(Cl)cn3)cnc2F)(C(F)F)[C@@H]2C[C@@H]2O1 220649957 XDYFJQHDPPAKQP-CIBPLQMKSA-N 411.771 2.715 0 1 HFAF COC(=O)[C@]1(C)C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)OC(C)(C)C 587401646 VCMFXXFQRIMBNC-SFTDATJTSA-N 404.463 2.854 0 1 HFAF C[C@H](CN1CCOCC1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656186 HEVCDEYQVNKBBS-CQSZACIVSA-N 413.424 2.950 0 1 HFAF CCOC(=O)c1c(NC(=O)C[C@@H]2SC(=N)NC2=O)sc2c1CCC(F)(F)C2 653779520 KCUPVQFZDAERQK-QMMMGPOBSA-N 417.459 2.544 0 1 HFAF NS(=O)(=O)Cc1nnc(C(=O)c2nc3c(F)cc(-c4ccccc4)cc3s2)o1 1772619171 FYZRWCWZAOFGEA-UHFFFAOYSA-N 418.431 2.505 0 1 HFAF CC(C)=CCCC(C)=CCn1cc(CC(C)(P(=O)(O)O)P(=O)(O)O)nn1 1857538171 GYDWCQXCCIWZQO-UHFFFAOYSA-N 407.344 2.585 0 1 HFAF CNC(=O)c1ccc(Nc2nc3[nH]ccc3c(=Nc3ccccc3C(=O)NC)[nH]2)cc1 1857546412 GMBBMDZUANYPAE-UHFFFAOYSA-N 415.457 2.586 0 1 HFAF CC[C@H](C)[C@]1(OC)NC(=O)[C@@H](Cc2ccccc2)n2c1nc1c(c2=O)C=CC=CO1 2356862799 UNKBGIGJMVVZES-TUVUNVSASA-N 407.470 2.922 0 1 HFAF CCc1ccccc1OCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2[nH]1 8580932 OLZRVCSTFARURN-UHFFFAOYSA-N 401.488 2.725 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61908799 QJMYCRJJIJTKSQ-QFIPXVFZSA-N 414.527 2.743 0 3 HFAF O=C(C1CCCCC1)N1CCC[C@@H](c2nc3n(Cc4ccccc4)[nH]nc-3c(=O)n2)C1 103955329 GBSMQEXSXLEWCK-GOSISDBHSA-N 420.517 2.801 0 3 HFAF CCOC(=O)[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N(C(=O)NC)C1=O 1846187 PUJLIQLPZOZCOP-KRWDZBQOSA-N 417.824 2.934 0 1 HFAF in-man CN(CC(=O)N1CCC(Cc2ccccc2)CC1)c1nnc(N2CCCC2=O)s1 6798739 VMCDLMZIPSBEEJ-UHFFFAOYSA-N 413.547 2.582 0 1 HFAF O=C(O)CCNC(=O)[C@@H](Cc1ccccc1)C[P@](=O)(O)OCCc1ccccc1 13734460 LTGXFYBDMIBQLQ-IBGZPJMESA-N 419.414 2.881 0 1 HFAF CCOC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@@H](O)CNC(C)C 25978270 AINRQOUXWHLLIM-HNNXBMFYSA-N 406.504 2.915 0 1 HFAF CC[C@@H](NC1=NS(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1 29037937 BGHMYZUFTBKLKU-RNHBAAACSA-N 417.491 2.538 0 1 HFAF CSC[C@@H](NC(=O)COc1ccc2c(oc(=O)c3ccccc32)c1C)C(=O)O 33928583 JSBFDBUIYKGMFX-OAHLLOKOSA-N 401.440 2.566 0 1 HFAF biogenic CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(F)cc4)c3)nc2n(CCC)c1=O 36124056 XTKLYAIJKXTSJD-UHFFFAOYSA-N 410.453 2.757 0 1 HFAF C[S@](=O)c1ccc(-c2nc3n(c2-c2ccc([S@](C)=O)cc2)CC[S@]3=O)cc1 40505749 DSORYYVYFDTNKN-PFBJBMPXSA-N 418.565 2.813 0 1 HFAF O=c1oc2cc3ncnc(Nc4ccccc4O)c3cc2n1CCCN1CCOCC1 84726290 VMIQKNBDZRNRNG-UHFFFAOYSA-N 421.457 2.709 0 1 HFAF O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccc(I)c(Cl)c1 101159971 NLRIPPAWGHYSJW-KKOKHZNYSA-N 403.603 2.611 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)(C(F)F)COC1 113658040 MORMZRVYZMOYHE-SFHVURJKSA-N 412.343 2.627 0 1 HFAF CNC(=O)N1CCC[C@H](c2nc(-c3cnc(-c4ccccc4)nc3)cn2C(=O)NC)C1 118727090 GPFBOVGVJLHTRH-INIZCTEOSA-N 419.489 2.713 0 1 HFAF CN(Cc1cccc(-c2cnc(N3CCC(c4cccnc4)CC3)nc2)c1)C(=O)CN 142799185 RAJBHCBHSBOWCA-UHFFFAOYSA-N 416.529 2.840 0 1 HFAF CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cccc1OC 169701815 AEHFKBRKXWYRJQ-UHFFFAOYSA-N 419.445 2.508 0 1 HFAF Cc1noc([C@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5F)c34)CCO2)n1 224870681 GTPYPGWTKZAMCX-OAHLLOKOSA-N 405.393 2.905 0 1 HFAF CC(=O)O[C@@H]1C#CC=CC#CC[C@H]2C(=O)N(C(=O)NCc3cccc4ccccc34)[C@H]12 299806569 YYBFIBDYRICYTJ-ZLNRFVROSA-N 412.445 2.775 0 1 HFAF Cc1cc([C@H](C)Nc2cccc(C(=O)O)c2)c2nc(N3CCOCC3)cc(=O)n2c1 299835493 WTQMKBLUNYCUPV-HNNXBMFYSA-N 408.458 2.711 0 1 HFAF CNS(=O)(=O)c1cc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)n(C)c1 586946551 AEYWAOBXDDCKIT-UHFFFAOYSA-N 409.340 2.526 0 1 HFAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@@H]2CCCO[C@@H]2C1(C)C 587239678 NCVWJWNRIFKFFW-OKAXRFMISA-N 422.917 2.925 0 1 HFAF COC(=O)[C@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587436217 OFBQLZGYKYDJDF-GBSMKCJWSA-N 417.458 2.754 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(c1sc(NCCCC(=O)O)nc1C)[C@@H](C2)C3=O 587448974 CUKJUHMASJTKPL-RNODOKPDSA-N 402.472 3.400 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(N2CCOCC2)nc1 587593531 KDEOOYRJLOMLEN-NQIIRXRSSA-N 405.410 2.722 0 1 HFAF Cc1cn2cc(-c3cc4ccc(N5CC[C@H]6CNC[C@H]65)cc4oc3=O)nc2c(C)n1 1857595105 QMVXWTYGGHBGER-OXJNMPFZSA-N 401.470 2.918 0 1 HFAF NCc1ccc(-c2ccc(N3C[C@H](CNC(=O)C(F)(F)F)OC3=O)cc2F)cc1 1857762980 DOQCQEOFSKXLNZ-AWEZNQCLSA-N 411.355 2.955 0 1 HFAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC(=O)[C@H]23)ccc1O 2356431202 GVZDMHMTKCLEIO-NQIVQMERSA-N 402.399 2.725 0 1 HFAF C[C@H](CCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356753469 AHNZPQNYGMNACV-VQZQOVJRSA-N 405.447 2.849 0 1 HFAF Cc1cc(=O)nc2c3ccccc3n(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)n12 2947760 ONIPSXUZWFHOPF-OAHLLOKOSA-N 418.453 2.606 0 3 HFAF CCOC(=O)[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2N(C(=O)NC)C1=O 607856 PUJLIQLPZOZCOP-QGZVFWFLSA-N 417.824 2.934 0 1 HFAF in-man O=C(c1noc2ncnc(N3CCCC3)c12)N1CCN(c2ccc(Cl)cc2)CC1 9688017 ZTJWWHNOINDNIS-UHFFFAOYSA-N 412.881 2.834 0 1 HFAF Cn1ncc(C=C(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1=O 28825826 AZDXHSWFZVOXFY-UHFFFAOYSA-N 404.422 2.651 0 1 HFAF CCNC(=O)[C@@H](N)Cc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1 28950798 PPTMHEJDLKABRA-HNNXBMFYSA-N 408.531 2.967 0 1 HFAF COc1ccc2nc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)ccc2c1 33820061 MWOOYFPOFNSWFP-MRXNPFEDSA-N 417.465 2.799 0 1 HFAF NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(OC(F)(F)F)c3F)c2)n1 66258455 GQXMBNZPGIEYQG-UHFFFAOYSA-N 408.311 2.775 0 1 HFAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCCC4)c3)c2s1 73198215 QWWLVVDOGURJDF-IBGZPJMESA-N 413.543 2.757 0 1 HFAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95889108 DMNSWAHRYSFPCK-IMFGXOCKSA-N 424.453 2.794 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N4CC[C@@](C)(O)C4)n3)C2)cc1 169709924 IZCAYEQDZYOKAU-XVWGUNQUSA-N 424.545 2.898 0 1 HFAF COc1ccc(-c2ccc3ncc4c(c3n2)N(C2CCNCC2)C(=O)N(C)C4)cn1 203338286 MAGROAXLRFHEQM-UHFFFAOYSA-N 404.474 2.824 0 1 HFAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2cnccn2)C1 225983636 XTUDFOWLPCNSOG-UHFFFAOYSA-N 408.771 2.928 0 1 HFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Cl)c(Cl)nc4[nH]3)c2N)C1 586956008 YJKGWCIHZLJHAW-UHFFFAOYSA-N 412.302 2.832 0 1 HFAF CCOC(=O)CNc1ncc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587754471 JTJYIZFOCBNMBC-BMLIUANNSA-N 423.286 2.977 0 1 HFAF COC(=O)C[C@H](C(=O)OC)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587809093 QJINXAFPHDUESW-BHOZQUNFSA-N 402.260 2.690 0 1 HFAF CCOc1ccc([C@]2(CN)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962677214 ZMLRFLFWVICSNF-DNQXCXABSA-N 405.498 2.934 0 1 HFAF CC=C1CN2CO[C@]3(c4ccnc5cc(OC)c(OC)cc45)[C@@H](C(=O)OC)[C@H]1C[C@@H]23 2356559002 TUICENXFLOTBCM-NGIHCALXSA-N 410.470 2.875 0 1 HFAF CC=CC=CC(=O)O[C@@H]1CCC=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CCC)OC1=O 2356723095 YIEDBQBSGKLDQQ-HDAAZOAOSA-N 422.474 2.956 0 1 HFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=Nc3cccnc3)[nH]c1[C@H]2CC(=O)O 2356865700 WLSBLMHUJHEDMZ-CXLGFMNNSA-N 417.531 2.594 0 1 HFAF COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 806154 CTVIZFMMPPQZAS-UHFFFAOYSA-N 418.471 2.820 0 3 HFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)CCc1ccccc1 61906477 AVEQLYYEZIXCNE-HXUWFJFHSA-N 420.918 2.769 0 3 HFAF COc1ccccc1NC(=O)CSc1nc(=O)cc(O)n1-c1ccccc1OC 100449263 OUMBLVUNWYDOEW-UHFFFAOYSA-N 413.455 2.686 0 3 HFAF O=C(O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C/C=C/[C@H](O)COc1ccc(F)cc1 26282553 KAHDNLAXIZAOPT-DJLAMLQXSA-N 406.450 2.767 0 1 HFAF CN1C(=O)[C@](c2cccc(-c3cncnc3)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N 72183226 AMYWYRFRJYJRAM-QHCPKHFHSA-N 417.517 2.807 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCCN)C2)cs1 82069545 CHJPPOMIHXSPQC-CQSZACIVSA-N 403.504 2.563 0 1 HFAF Cc1ccccc1N1CCN(CCC(=O)N2c3ccccc3C[C@@H]2C(=O)N(C)C)CC1 84670902 NEUIUBALDWWPHC-HSZRJFAPSA-N 420.557 2.553 0 1 HFAF CN(C)[C@H]1CCCN(c2ccnc(-c3c[nH]c4ccc(-c5nnc(N)o5)cc34)n2)C1 145417505 RJYKOWGBWXBBBA-AWEZNQCLSA-N 404.478 2.788 0 1 HFAF CNC(=O)c1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1F 473119457 AXBANCDWRYXEBP-UHFFFAOYSA-N 413.416 2.824 0 1 HFAF COc1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2n1 586951481 OYHIZSIBMYZQID-UHFFFAOYSA-N 423.292 2.837 0 1 HFAF O=C(O)Cn1cc(I)c(-c2nc3c(F)cc(Cl)cc3[nH]2)n1 587185331 KVYXBYYNBHKRKO-UHFFFAOYSA-N 420.569 2.908 0 1 HFAF CCOC(=O)[C@H](NC(C)=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337120 NLIPZYFJEVUUHN-RCZSKKKRSA-N 415.417 2.717 0 1 HFAF CC1(C)NC(=O)N(CCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1=O 587661302 NMFNQLQYWUGVTH-UHFFFAOYSA-N 422.416 2.563 0 1 HFAF O=C(NCC1CC1)C1=CN2CCN(Cc3ccccc3C(F)(F)F)C(=O)N=C2O1 205212210 OLTVKPRYTGUKKX-UHFFFAOYSA-N 408.380 2.697 0 3 HFAF O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)[C@H]1Cc2ccccc2O1 26992079 AUEOMLCYRULVAZ-RRRLQCIGSA-N 400.471 2.675 0 1 HFAF CC1(C)S[C@H]2[C@@H](NC(=O)N/C=C/c3ccc4ccccc4c3)C(=O)N2[C@H]1C(=O)O 28250553 ZKFSAQDFJQGJHU-YRNPXXISSA-N 411.483 2.625 0 1 HFAF CCOP(=O)(OCC)OCCCCCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 72181395 MABVYLYTESUKHR-GEEKYZPCSA-N 403.412 2.907 0 1 HFAF Cc1c(Cn2c(C)nn3c(=O)cc(N4CCO[C@@H](C)C4)nc23)cccc1C(F)(F)F 84596610 PWCCAWLTAYDKPM-LBPRGKRZSA-N 421.423 2.800 0 1 HFAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1[C@@H]1CCOC1 96272673 UMJFDLYATACWKW-IAGOWNOFSA-N 404.474 2.680 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1CC[C@@H]2CN(c3cnc4ccccc4n3)[C@@H]2C1 145657644 NULXWPZWUYBRCG-IIBYNOLFSA-N 411.469 2.561 0 1 HFAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(N2CCCC2)n1 169705151 LHBFARVRLSPLOD-UHFFFAOYSA-N 417.897 2.955 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4cccc(F)c4F)nc23)N1 205041655 SXRSDJLSTQLFSM-MLPAPPSSSA-N 411.372 2.506 0 1 HFAF CC(=O)Oc1cc(CCOC(=O)CCc2ccc(O)c(OC(C)=O)c2)ccc1O 299839621 SSENTOGTTWNGFO-UHFFFAOYSA-N 402.399 2.667 0 1 HFAF Cc1nn2c(COCc3cn(CC(=O)O)nn3)c(-c3ccc(Cl)cc3)nc2s1 473249739 YJQGEMVACYZOSK-UHFFFAOYSA-N 418.866 2.813 0 1 HFAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 587204447 VDZBBGUQDFOPME-UHFFFAOYSA-N 415.475 2.727 0 1 HFAF COC(=O)CC[C@@]1(C(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349449 IMGNVPONTFNBGW-GHTZIAJQSA-N 402.374 2.755 0 1 HFAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)CC(=O)c2cc(C)cc(N)c2O3)C1 587397317 ZTKLLNHQWOGBPX-NRFANRHFSA-N 401.507 2.998 0 1 HFAF O=C([C@@H]1CN2CCC[C@@H]2CO1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658419 PUUWLXFTUYJUMK-KUHUBIRLSA-N 411.408 2.845 0 1 HFAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@@H](N)C4)nc3n2)cc1Br 1857592477 QQOYEQYHCSTECP-LLVKDONJSA-N 418.295 2.713 0 1 HFAF CC(=O)OCC(C)=CCC[C@@]12O[C@@H](CCC(C)=CCO)[C@@](C)(CC[C@H]1O)OC2=O 2356472007 IHQAYDFBMPISCI-NPDDRXJXSA-N 410.507 2.589 0 1 HFAF O=C(C[C@@H](C(=O)N1CCc2ccccc21)n1ccnc1)N1CCc2ccccc2C1 3046918 IHKBKXDYLIOHHT-QFIPXVFZSA-N 400.482 2.989 0 3 HFAF C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@](C)(OC(=O)C(C)C)[C@@H]21 13338336 GYWVIXDUFGOYTH-VXXLCZORSA-N 416.470 2.839 0 1 HFAF biogenic CC(=O)NN1Cc2c(cc3ccc4c(c3c2-c2ccc3c(c2)OCO3)OCO4)C1=O 28118568 HZUKHCVYFDBJDJ-UHFFFAOYSA-N 404.378 2.971 0 1 HFAF COc1ccc(-c2cc3ncc(C)n3c(Nc3ncccc3C(N)=O)n2)cc1OC 36382613 INTRBKZBDWMHHQ-UHFFFAOYSA-N 404.430 2.959 0 1 HFAF CN1CCC(C(=O)n2nc(N)c3cc(-c4cn(Cc5ccccc5)nn4)ccc32)CC1 63298322 HWGZXYUOXGVACR-UHFFFAOYSA-N 415.501 2.907 0 1 HFAF COc1ccc(CCNc2nc(N3CCN(c4ncccn4)CC3)ncc2C)cc1 82204142 NRVYXIQIPPPEGY-UHFFFAOYSA-N 405.506 2.565 0 1 HFAF COC(=O)CNc1nc(NS(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2n1 95872233 UPDPSWSNWKPMBW-UHFFFAOYSA-N 414.487 2.941 0 1 HFAF CC(=O)NCc1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 113063962 OSQBVNRIDCZDCS-AWEZNQCLSA-N 407.879 2.793 0 1 HFAF COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@H](C)C2)c(C)c1 218638093 ONBMVXFPPPIHMK-GFCCVEGCSA-N 413.507 2.728 0 1 HFAF O=C1Nc2c(F)cccc2[C@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12 299859220 FMUFRJDXYNCDNW-NRFANRHFSA-N 416.372 2.761 0 1 HFAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3cccn4c(Br)cnc34)nc12 587008334 TXNNLXCXGBUFRW-UHFFFAOYSA-N 420.292 2.890 0 1 HFAF CC[C@@H](c1nc2cccc(C(N)=O)c2[nH]1)n1cc(I)c(C)n1 587185380 SJNFLUXFUCYMRG-LBPRGKRZSA-N 409.231 2.771 0 1 HFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(Cl)nc(Cl)c2[nH]1 587226682 DVUHBDSOTYIILK-UHFFFAOYSA-N 408.245 2.807 0 1 HFAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587396814 WIRLSUNSBJXHOD-RDPSFJRHSA-N 422.481 2.893 0 1 HFAF CC(=O)Nc1ccc([C@@]2(C(O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575147 BIEIIJMPQMVZQG-AUSIDOKSSA-N 421.405 2.518 0 1 HFAF Cc1ccc2c(c1)[C@@]1(N[C@@H](C(=O)O)Cc3c1cnc1ccccc31)C(C(=O)O)=CN2C 963235886 WEGVJXFQAUKNLE-YKSBVNFPSA-N 415.449 2.804 0 1 HFAF CN(C)CCOc1ccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 1857536855 HMICQRNOMXJMDR-UHFFFAOYSA-N 422.522 2.998 0 1 HFAF Cn1cc(-c2ccc(Cn3cc(C(=O)N4CCNCC4)c4ncccc43)cc2)cn1 1857642180 AJWWUNIBQARUMY-UHFFFAOYSA-N 400.486 2.531 0 1 HFAF C[C@@H](N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1)C(=O)Nc1ccc2c(c1)COC2 1911580041 ZQXMBQFTZBGEGG-GFCCVEGCSA-N 408.462 2.538 0 1 HFAF CN(C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1 2356850511 PQSHWCBUKBDETE-CUWPLCDZSA-N 407.514 2.992 0 1 HFAF CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(C3=CN[C](N(C)C)C=C3)no2)cc1 2356875191 NNMCOPYMDDYFAO-IBGZPJMESA-N 407.498 2.916 0 1 HFAF COc1cc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1 12131199 RQPHMCUSBWAMFX-SFHVURJKSA-N 413.522 2.759 0 1 HFAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4C)c3c2F)C1 25963339 XPYFMRJMSWBCNG-HWWQOWPSSA-N 405.445 2.995 0 1 HFAF CCS(=O)(=O)n1cc(-c2ccc(Cl)cc2)c(N2CCOCC2)c1C(=O)OC 27768527 JKDNOMWMOYLKNY-UHFFFAOYSA-N 412.895 2.630 0 1 HFAF COc1ccc(/C=C2\C[C@](CO)(COC(=O)c3ccc(N(C)C)cc3)OC2=O)cc1 40865070 MIUMXIIYGOSUSN-SJQUQUAPSA-N 411.454 2.680 0 1 HFAF CCN1CC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CCN(C)C)C1 68244530 GPTAFFHSWDOBMS-UHFFFAOYSA-N 406.596 2.664 0 1 HFAF O=C(c1csc(Nc2ccccc2)n1)N1CCC[C@H](C(=O)N2CCCNCC2)C1 82081478 XXZFMOJEEJZKLS-INIZCTEOSA-N 413.547 2.561 0 1 HFAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO 95677484 HBSXUOUHADHDTK-ALKREAHSSA-N 421.448 2.554 0 1 HFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C 95701485 GXGOFMFIUNYHNH-CSODHUTKSA-N 422.591 2.974 0 1 HFAF O=C(c1ccccc1)N1[C@H](CO)[C@H](c2ccccc2)C12CN(Cc1nccs1)C2 95796451 WWGFWYMZBQNTIO-CTNGQTDRSA-N 405.523 2.998 0 1 HFAF COc1ccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 110651615 YXQKEFIWXMKHHB-VQTJNVASSA-N 420.421 2.844 0 1 HFAF COc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)O2)C2(CCC(OC)CC2)C3)n1 142053698 FMHJEZRGCYHVJP-UVOAEELBSA-N 409.490 2.628 0 1 HFAF COc1ccc2cc([C@H](C)C(=O)OCCS(=O)(=O)CC3(C)COC3)ccc2c1 299831266 NYKUJJVPUZUBRQ-HNNXBMFYSA-N 406.500 2.946 0 1 HFAF COC(=O)c1ccnc2[nH]c(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc12 586954753 OJMWUJFQMFEIEL-UHFFFAOYSA-N 414.487 2.621 0 1 HFAF CC(=O)OCC1(COC(C)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346255 IQNMVQDDJRDPEZ-IBGZPJMESA-N 402.374 2.755 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OCC(=O)N3CCC(O)CC3)c1)O2 587393115 GFGADDQDWZWELP-OAQYLSRUSA-N 410.470 2.646 0 1 HFAF CCCc1c(O)ccc2c1O[C@@]1(CCOc3ccc(S(N)(=O)=O)cc31)CC2=O 587487381 OAYDAXYNDPQEDJ-FQEVSTJZSA-N 403.456 2.635 0 1 HFAF O=C(O)Cc1c(CC(=O)O)c(O)n(-c2cc(Cl)cc(Br)c2)c1O 587940685 NIWCZKWUBXJJIB-UHFFFAOYSA-N 404.600 2.559 0 1 HFAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@@H]12 2356458131 HXLYBWISMCTBNI-WVIWRHLESA-N 419.562 2.984 0 1 HFAF CN(C)c1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C[C@H]3CCCO3)c2n1 4238981 CNQLLASIPXKGHY-CQSZACIVSA-N 404.474 2.590 0 1 HFAF CC[C@H]1O[C@@H]2O[C@@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@@H](O)[C@@]2(C)[C@@]1(C)O 14857444 GPXPJKFETRLRAS-SPZUWDJKSA-N 418.486 2.734 0 1 HFAF endogenous,in-man N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)N1CCC1)c1ccc(-c2ccc(F)cc2)cc1 14947785 AXDYSSRQYCQELF-ACRUOGEOSA-N 413.468 2.706 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)[C@H]1Cc2ccccc2O1 26992076 AUEOMLCYRULVAZ-QLDWXEFGSA-N 400.471 2.675 0 1 HFAF NC(=O)c1[nH]c2ccc(Cc3ccc(Cl)cn3)cc2c1S(=O)(=O)N1CCCC1 29038975 QPCQJEOIPPELCB-UHFFFAOYSA-N 418.906 2.691 0 1 HFAF CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1cc(OC)c(OC)c(OC)c1)CO2 29393311 IBNHUUHELZTIDU-UHFFFAOYSA-N 402.407 2.771 0 1 HFAF Nc1nc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1 40892731 GVJATBRTOXPQPO-UHFFFAOYSA-N 415.335 2.751 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95692927 IMTXHMNNEPVREU-WHSLLNHNSA-N 417.550 2.861 0 1 HFAF Cc1noc(-c2ccccc2C(=O)N2C[C@H]3CN(c4nc(C)c(C)c(C)n4)C[C@@H]3C2)n1 116822941 UEXMLWSUGSJPRM-ROUUACIJSA-N 418.501 2.969 0 1 HFAF CCCOC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccco3)[nH]c2=O)cc1C 169326244 CBDMTFCUJBATRS-UHFFFAOYSA-N 405.432 2.940 0 1 HFAF Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3cccc(Cl)c3)s2)nn1 169698309 HOLXBQFNWZHHQP-INIZCTEOSA-N 418.910 2.801 0 1 HFAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(CCO)cc2[nH]1 586945599 JEFBLDUAPRSHJB-UHFFFAOYSA-N 403.485 2.898 0 1 HFAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C[C@@]32CC(=O)c3cc(C)cc(N)c3O2)cc1 587407959 CWINCCVMOYSGHU-QXATTWAWSA-N 412.511 2.930 0 1 HFAF CCOC(=O)[C@]1(c2csc(N)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614366 SEALTIJAUKDZHS-MGPUTAFESA-N 412.423 2.851 0 1 HFAF COc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccc(F)cn2)C3)c1 1772589724 NORCPTXRDGPWOZ-ALKREAHSSA-N 423.448 2.882 0 1 HFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21 1857574065 XJOZHTONLIVREV-AMGKQAFBSA-N 416.562 2.681 0 1 HFAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCCCC1)c1ccc(Cl)cc1 2356298487 GNIAYAYIFPSXGD-LMMKCTJWSA-N 411.999 2.815 0 1 HFAF CCCCN1C(=O)[C@H](CC(=O)NC2CCCCC2)CC(C(=O)N2CCOCC2)=C1C 95571219 RDXASMKQSJJMGF-SFHVURJKSA-N 419.566 2.607 0 3 HFAF O=C(C1CCCCC1)N1CCC[C@H](c2nc3n(Cc4ccccc4)[nH]nc-3c(=O)n2)C1 103955326 GBSMQEXSXLEWCK-SFHVURJKSA-N 420.517 2.801 0 3 HFAF O=C(O)Cc1nn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)c2ccccc12 599188 XQURPZRCXFETDO-UHFFFAOYSA-N 405.332 2.681 0 1 HFAF NC(=O)C1CCN(C(=O)c2ccc3c(=O)n(C4CCCCC4)c(=S)[nH]c3c2)CC1 3631118 JPJMMXLIGRYGJG-UHFFFAOYSA-N 414.531 2.902 0 1 HFAF COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(C)c2C)[C@H](C)C(=O)O)cc1 13440871 SBGOQSTZRRKRNE-OAHLLOKOSA-N 407.488 2.985 0 1 HFAF CCc1ccc2nc(N3CCC(C(=O)NCCCN4CCOCC4)CC3)sc2c1 20113852 JWRWROBASCKSJY-UHFFFAOYSA-N 416.591 2.914 0 1 HFAF CCCC[C@H](NC(=O)O[C@@H]1C(=O)OCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1 28525580 HYVXUIONWPXUDB-UWWQBHOKSA-N 418.490 2.670 0 1 HFAF COc1cc(C2=NN(C(C)=O)[C@H](c3cccc(OC)c3OC)O2)cc(OC)c1OC 40575383 JQLZUCLWXMIAGB-NRFANRHFSA-N 416.430 2.969 0 1 HFAF Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1 40934712 MLWGVDUADIGWKH-HNAYVOBHSA-N 408.377 2.789 0 1 HFAF CN1CCN(C[C@H](O)COc2ccc(F)cc2C(=O)CCc2ccc(F)cc2)CC1 73161232 VYKFCOVHZGANIG-FQEVSTJZSA-N 418.484 2.767 0 1 HFAF CCCCCCOc1ccc(-c2nc(C(=O)OCCN(CCN)CCO)co2)cc1 82074706 WQSGZNIQJZOPFX-UHFFFAOYSA-N 419.522 2.711 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2 95703473 AKVWJNLHFWAHRF-QOFMXCHBSA-N 424.545 2.862 0 1 HFAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C1=C[C@H]2CCC[C@@H]2N1 101280788 LLLZMXAUGGNSJN-PLMTUMEDSA-N 419.481 2.707 0 1 HFAF COc1cc(N2CCC([C@@H](O)Cn3nc(N)c4cccnc43)CC2)ccc1Cl 141144424 LKWBMIXPFYNIJQ-KRWDZBQOSA-N 401.898 2.953 0 1 HFAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)NCCF)[C@H](c1ccc(I)cc1)C2 261172289 TYMDLSGAYXMOMK-VGWMRTNUSA-N 416.278 2.943 0 1 HFAF Nc1nc([C@@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cs1 587379687 ZNTWBHFIVBSXBK-HNAYVOBHSA-N 400.387 2.909 0 1 HFAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587393296 FNOWZDNOCZPQCT-AOMKIAJQSA-N 402.491 2.881 0 1 HFAF COC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438051 MVDVVJMBVFSQMF-DOQJBMMISA-N 417.458 2.754 0 1 HFAF C[C@]1(c2cccc(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607869 OHIIEAQFEKVSOZ-WIYYLYMNSA-N 411.435 2.917 0 1 HFAF Cc1c2c(nn1C)[C@](C)(c1c[nH]c3c(Br)cccc13)N[C@H](C(=O)O)C2 962720131 ZAVSXFYXXJJLPB-KSSFIOAISA-N 403.280 2.835 0 1 HFAF CC(C)c1nn(C)c2c1[C@@](c1c[nH]c(C(=O)NC[C@H]3CCCO3)c1)(C1CC1)NCC2 962917009 KBSSCQFOIWYZCF-HXOBKFHXSA-N 411.550 2.580 0 1 HFAF CCOC(=O)CC[C@@]1(c2ccc(CN3CCOCC3)cc2)NCCc2ccc(O)cc21 963353368 RJRAPJRXFRLOPJ-VWLOTQADSA-N 424.541 2.957 0 1 HFAF O=C(CC1CCOCC1)N1CCC2(CC1)C[C@H]2CNC(=O)N1Cc2ccncc2C1 1772628081 DKTPAFWDLCSEAW-FQEVSTJZSA-N 412.534 2.552 0 1 HFAF COc1cc(Oc2ccccc2)ccc1-n1c(=O)nc(O)n(-c2ccccc2)c1=O 1857578220 SSEZYKSNHVBYTC-UHFFFAOYSA-N 403.394 2.890 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(CNc5c4ccc(OC)c5OC)[C@H]3C[C@H]12 2356652319 WMTJYGDCEAUNSW-KYCLLUPVSA-N 414.502 2.553 0 1 HFAF COC(=O)[C@@H]1CC[C@H]2[C@@]3([C@@H](OC(C)=O)C[C@H]4C(C)(C)CCC[C@]42C)[C@H]1C(=O)O[C@H]3O 2356793287 HDLVMDBVLCRDRE-YVJXYUDVSA-N 422.518 2.831 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1 61908812 XWHQXKFYWJWFBL-KRWDZBQOSA-N 418.437 2.556 0 3 HFAF O=C(c1cccs1)N1CCC[C@@H](c2nc3n(Cc4ccccc4)[nH]nc-3c(=O)n2)C1 104179373 XEANIPKBSDGCQN-OAHLLOKOSA-N 420.498 2.596 0 3 HFAF Nc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 788916 SOPDNZUJAWUVMS-TZIWHRDSSA-N 419.481 2.978 0 1 HFAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4053690 DDBZIIMKHMQMRL-KCZVDYSFSA-N 421.497 2.962 0 1 HFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153684 XJGDDBFRDQCDSW-ZEYPLWLESA-N 421.497 2.914 0 1 HFAF CC(C)c1nnc(NC(=O)CCCCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)s1 4223104 UEJABVQMXBEYNT-SDSIWUNFSA-N 402.520 2.968 0 1 HFAF NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccccc1 27413490 IDOVYCQHBMRMGX-RHSMWYFYSA-N 422.460 2.747 0 1 HFAF COc1c(-c2cc3n(c2)C[C@H](C)NC3)c(F)cc2c1N(C1CC1)C[C@@H](C(=O)O)C2=O 45245904 DRWCTHHBIPDDQX-MEDUHNTESA-N 413.449 2.660 0 1 HFAF N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3cc(F)ccc23)CC1 64539816 ZYINRHAXTWJDLL-GOSISDBHSA-N 413.884 2.641 0 1 HFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccccc1 95675735 SDPGYCOKVZGVFV-LSTHTHJFSA-N 415.465 2.562 0 1 HFAF O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccncc1 95894262 LGPPSARFXWHGGM-FDFHNCONSA-N 417.440 2.850 0 1 HFAF NC(=O)c1cc(NC2(C(N)=O)CCC2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142527702 BBOBNSBBLDOMGF-UHFFFAOYSA-N 421.432 2.994 0 1 HFAF CCCn1cc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)cn1 143061255 JUURNCDFTFERJD-IBGZPJMESA-N 422.485 2.534 0 1 HFAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3ccc4ncccc4c3)CC1)C2 167274476 GLVBZSAHNCOHRU-UHFFFAOYSA-N 403.486 2.973 0 1 HFAF O=P(O)(O)[C@@](O)(c1ccc(Br)cc1)[P@@](=O)(O)Oc1ccccc1 169309284 CZCSUQQKROWDKW-ZDUSSCGKSA-N 423.092 2.994 0 1 HFAF CCN1CCCN(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 223911133 TZGPNKUBGRYDRK-INIZCTEOSA-N 423.485 2.706 0 1 HFAF CCNC(=O)[C@@H]1CCc2[nH]c3ncnc(Nc4cc5cn[nH]c5cc4OC)c3c2C1 299837741 PJRILISDLXOIGU-LLVKDONJSA-N 405.462 2.827 0 1 HFAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587435422 FUIAZQSCUOPRKB-VBURHUQHSA-N 415.486 2.782 0 1 HFAF COc1ccc(CC(=O)N2CCN(c3cc(NCCN)c4ccccc4n3)CC2)cc1 653837855 HPJLDMWYSPXSQN-UHFFFAOYSA-N 419.529 2.505 0 1 HFAF COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)NC(C)C)no2)cc1 61928761 DQOYFLLTPGFZAH-QGZVFWFLSA-N 407.492 2.737 0 3 HFAF C[C@]12CC[C@H](OC(=O)CNC(=O)CN)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 61946812 VZOTYNLUINCWNL-CSSGXTEWSA-N 420.594 2.767 0 3 HFAF O=C(C1CCN(Cc2ccoc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 58581730 GBTHPFFWGZQZFV-UHFFFAOYSA-N 408.502 2.998 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)c1cccc(F)c1 61903429 SRTRICSRANMGEU-SFHVURJKSA-N 410.854 2.589 0 3 HFAF COc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCCC(N)=O)cc1 36383460 JGOVAHPAMWRSGM-UHFFFAOYSA-N 421.375 2.799 0 3 HFAF CCOc1c(N2CC[C@@](C)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 36443451 BEDVYILHUSADHA-NRFANRHFSA-N 403.454 2.748 0 1 HFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)cc2)cs1 82194330 NBIFQMLLDFICIO-VYDXJSESSA-N 407.923 2.698 0 1 HFAF C[C@@H](NC(=O)C(=O)Nc1ccc(Cl)cc1)[C@H](c1ccccc1)N1CCOCC1 84668786 FFMKQBWDCSPPNM-DNVCBOLYSA-N 401.894 2.857 0 1 HFAF O=C(O)c1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587598913 YWXWVPXZBUWOKV-VGSWGCGISA-N 403.346 2.900 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(O)cc3[nH]2)C(C)C)cc1 586940048 ZLALTUXHFLZCEV-LJQANCHMSA-N 416.503 2.580 0 1 HFAF COC(=O)C[C@H]1C(=O)N(C2CC2)C=C[C@@]12c1cccc(Br)c1CCN2C 963289920 RTONYHMUQTXKPT-OXJNMPFZSA-N 419.319 2.830 0 1 HFAF O=C1NN=C(c2ccc3nc(-c4ccc(CN5CCOCC5)cc4)oc3c2)[C@@H]2C[C@@H]12 168968078 FROSMLBIOBZTDT-QZTJIDSGSA-N 402.454 2.797 0 1 HFAF COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2onc(C)c12 204311218 YMDHIVKVTFZOKQ-MGPUTAFESA-N 417.506 2.592 0 1 HFAF O=C([C@@H]1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1)N1CCCCC1 205121539 QRZJPGOUSPYSHN-GOSISDBHSA-N 409.534 2.695 0 1 HFAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1cccc(F)c1F)NCC3 209528989 SJKKHHYXVUVADA-SFHVURJKSA-N 422.435 2.677 0 1 HFAF Cc1ccc2cc(Cn3cc(C(=O)N[C@@H]4CCCc5[nH]c(=N)ccc54)nn3)ccc2n1 1857751189 BFOWXSOUPPGYKF-HXUWFJFHSA-N 413.485 2.798 0 1 HFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCN1CCOCC1 4049073 FYLAJMLVYJBNAH-GMAHTHKFSA-N 423.513 2.626 0 1 HFAF COc1ccccc1N1CCN(C(=O)Cn2ncc3c(=O)oc4ccccc4c32)CC1 6745773 DUWNMUGUUAXQPS-UHFFFAOYSA-N 418.453 2.500 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1CC[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 13561130 OZZXOUBEEJVMRP-ZKDVCIDWSA-N 408.347 2.565 0 1 HFAF CONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)NC(C)C)c(C)c23)c1 14974257 MDZQSRFSMAXPDZ-UHFFFAOYSA-N 411.466 2.911 0 1 HFAF CO[C@H](CCc1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 26248735 UHLHJORQHNRXDI-GOSISDBHSA-N 403.523 2.658 0 1 HFAF COc1ccccc1N1CCN(C[C@@H](O)COc2ccc3oc(=O)cc(C)c3c2)CC1 40915773 YBCUXRAHIQKBBQ-GOSISDBHSA-N 424.497 2.672 0 1 HFAF CN1[C@@H](c2ccc(C(=N)N)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C[C@@H]2C1(C)C 70718750 LJWLOWVXIHXNKO-YYWHXJBOSA-N 420.513 2.739 0 1 HFAF CC(=O)c1cccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)c1 71332405 PNSAXRDZQXBQNB-UHFFFAOYSA-N 401.470 2.706 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)NC[C@@H]1C 95679204 OGRDIUCTTXYZOC-GCKMJXCFSA-N 417.550 2.909 0 1 HFAF COCc1ccc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2C)n1 96167428 NYKBBNJZKRWKSJ-UHFFFAOYSA-N 416.445 2.809 0 1 HFAF O=C(NC[C@@H]1CN(c2ccc(NCCCO)cc2)C(=O)O1)c1ccc(Cl)s1 113086860 HMOVJANPMNUNDK-CQSZACIVSA-N 409.895 2.951 0 1 HFAF Cn1c(OCC(=O)c2ccc(Br)cc2)nc(-c2ccncc2)cc1=O 146516943 ZSZSNFMZTDVRSQ-UHFFFAOYSA-N 400.232 2.867 0 1 HFAF COc1ccc2c(c1OC)CN(c1ncnn3c(C)nc(C4CCOCC4)c13)CC2 169711692 LCGLEAPTZNYZOI-UHFFFAOYSA-N 409.490 2.907 0 1 HFAF COCCN1CCN([C@@H](CN2CCC(NC3CCCC3)CC2)c2ccccc2)CC1 198336631 QMDDQVDUUVNTJC-VWLOTQADSA-N 414.638 2.988 0 1 HFAF Cn1cc(-c2ccc3[nH]nc(-c4cc(N5CCC(F)(CO)CC5)ncn4)c3c2)cn1 225641949 OGINRGVNFYNVIN-UHFFFAOYSA-N 407.453 2.721 0 1 HFAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(N)=O)cc2[nH]1 586937125 KPAPXPHIVFXICW-MRXNPFEDSA-N 406.895 2.991 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn([C@H]4CCS(=O)(=O)C4)c1Cl)[C@@H](C2)C3=O 587451618 KIUGVDRJYAYIAO-RRUGBERISA-N 422.890 2.702 0 1 HFAF COc1ccc2c(c1OC)[C@]1(C(=O)Nc3ccc(CCC(=O)O)cc31)N(C)[C@H](C)C2 962628298 OWVOALFDJVHLRF-JCQPUDPBSA-N 410.470 2.793 0 1 HFAF COc1ccc(C(=O)N2CCOC[C@@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 61903618 LPMWUVVSGILSRD-HXUWFJFHSA-N 421.453 2.827 0 3 HFAF N[C@@H](COCc1ccccc1)c1csc(Nc2cc(NCCCO)ncn2)n1 61926102 UJZDYKDMMPRLNJ-HNNXBMFYSA-N 400.508 2.688 0 3 HFAF O=C(c1ccccc1)N1CCC[C@@H](c2nc3n(Cc4ccccc4)[nH]nc-3c(=O)n2)C1 100433332 APVWYGCGGRQLSD-GOSISDBHSA-N 414.469 2.534 0 3 HFAF O=C(O)c1cccc(S(=O)(=O)NN2C(=O)CS[C@@H]2c2ccccc2Cl)c1 1642140 QSWJGZBNYAJQNF-OAHLLOKOSA-N 412.876 2.506 0 1 HFAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 5070238 VTWJFGDOCPBMRG-RDJZCZTQSA-N 405.564 2.976 0 1 HFAF O=C1OC2(CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)CN1Cc1ccccc1 28760221 LJYIAFIZJRUNCW-DENIHFKCSA-N 424.497 2.674 0 1 HFAF Cc1cc(C)c2cc1C(=O)NCCCCCNC(=O)CCSc1cc-2nc(N)n1 73219081 DNNLUHZMPFRCHW-UHFFFAOYSA-N 413.547 2.855 0 1 HFAF C[C@H]1C[C@]2(CCN1Cc1ccc(O)cc1)CN(C)S(=O)(=O)N2c1cccc(F)c1 95573443 MYMDKNMEPUYDBL-HRAATJIYSA-N 419.522 2.951 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95795776 HLZWKGXVCVSAJO-AOHZBQACSA-N 419.525 2.826 0 1 HFAF FC(F)(F)c1ccc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc1 96285721 YVJDGLNNWCBKTK-UHFFFAOYSA-N 401.483 2.769 0 1 HFAF COc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C2CC2)n1 143100096 SYVUWUSOZGKEFB-UHFFFAOYSA-N 416.489 2.742 0 1 HFAF O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCOC2)cc1)N1Cc2ccccc2C1 166825846 DBHRFTJAXIPUBD-HNNXBMFYSA-N 401.488 2.549 0 1 HFAF CCc1cc(CNc2nc(Nc3cc(C4CC4)n[nH]3)cc(N3CCN(C)CC3)n2)on1 169118740 UNZPRIBUQLQLQB-UHFFFAOYSA-N 423.525 2.735 0 1 HFAF Cc1cc(C)c2c(c1)CO[P@@](=O)(OC[C@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 169304913 JYKKHTPNZTYTKR-YPOBSOSXSA-N 420.358 2.649 0 1 HFAF CC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)nn3)nc21 169706781 OQAXDEGUMXXBQC-AWEZNQCLSA-N 403.494 2.894 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccnc(Br)c3[nH]2)cc1 586931700 JMWZQZQSJYLKGG-UHFFFAOYSA-N 411.281 2.550 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CO[C@@]4(CCN(C(=O)OC(C)(C)C)C4)C1)[C@@H](C2)C3=O 587443883 MMVFJZHDRFHXMS-UZQPLGKSSA-N 401.459 2.981 0 1 HFAF COC(=O)[C@@]1(CC(=O)c2ccnn2C)c2ccsc2CCN1Cc1cccn1C 962368649 BFTLWCKNOMJBAZ-OAQYLSRUSA-N 412.515 2.520 0 1 HFAF CN1C=CN([C@@H]2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1 1772583412 LOOFFEIQOHYSOR-AWEZNQCLSA-N 404.439 2.764 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@@H]3CN(C)[C@H](C(F)F)[C@H]3c3ccccc3)ncc12 1772619825 GOVCVXPHYPJYJD-PVAVHDDUSA-N 416.432 2.820 0 1 HFAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]2[C@@H]1C 2356319692 XYIVJYVJZFZWEX-NOUULVCXSA-N 401.551 2.662 0 1 HFAF Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1 4895427 POCINPNNLOIUKL-UHFFFAOYSA-N 402.506 2.920 0 3 HFAF COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br 13661076 MAQVTMGUCUCFHV-CQSZACIVSA-N 416.268 2.651 0 3 HFAF O=C(c1cccs1)N1CCC(c2nc3n(Cc4ccccc4)[nH]nc-3c(=O)n2)CC1 103942633 IVUHODZMTKSSQR-UHFFFAOYSA-N 420.498 2.596 0 3 HFAF Cc1ccccc1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 198623795 YVPJBMISUJNFNZ-FCHUYYIVSA-N 419.525 2.907 0 3 HFAF COCc1ccc(COC(C)=O)c2c1C(=O)[C@H](OC(C)=O)[C@@H](C(C)(C)OC(C)=O)C2 15151116 FJOPARPZJSUZSY-GHTZIAJQSA-N 420.458 2.525 0 1 HFAF biogenic,in-vitro C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc(C(=O)O)c(C=O)c1O2 26642380 FXPGXEFCMZHWPO-DCXCXSPBSA-N 418.486 2.781 0 1 HFAF C[S@](=O)c1ccc(-c2nc3n(c2-c2ccc([S@](C)=O)cc2)CC[S@@]3=O)cc1 40505743 DSORYYVYFDTNKN-ZONZVBGPSA-N 418.565 2.813 0 1 HFAF [O-][n+]1nc2c(I)cnn2c2cc(OCc3ccccc3)ccc21 42922061 YXRCJOSCHFWADE-UHFFFAOYSA-N 418.194 2.700 0 1 HFAF CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCNC(=O)C2)c(Cl)c1 84475335 LZKWIVVYYCOOGQ-UHFFFAOYSA-N 414.955 2.699 0 1 HFAF c1cnc2ccc(Cn3nnc4ncc(-c5cnn(C6CCNCC6)c5)nc43)cc2c1 95556285 IFAQDDNLMPFIAG-UHFFFAOYSA-N 411.473 2.606 0 1 HFAF CNC[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95772942 NQJCYDIBEOZMBZ-MRUHUIDDSA-N 417.550 2.645 0 1 HFAF CN1[C@@H]2CC(NC(=O)c3nn(C)c4ccccc34)C[C@@H]1CN(Cc1ccccc1)C2 101247195 WXIHABAOYWVVAM-WOJBJXKFSA-N 403.530 2.650 0 1 HFAF COC(=O)[C@H]1[C@@H](c2ccc([S@](C)=O)c(Br)c2)C[C@H]2CC[C@H]1N2C 101281206 OMORUWMYPOOINH-HQXSQHSRSA-N 400.338 2.926 0 1 HFAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cnnc(O)c3[nH]2)ccc1Cl 586964021 VOGJSGBGHBLWLU-UHFFFAOYSA-N 415.866 2.843 0 1 HFAF COC(=O)[C@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587436219 OFBQLZGYKYDJDF-YKAGIRRDSA-N 417.458 2.754 0 1 HFAF COc1cc2c3c(c1)OC1(CCN(S(=O)(=O)c4cccs4)CC1)[C@@H](C2)C3=O 587451326 WZJZYXLBZKRDIS-AWEZNQCLSA-N 405.497 2.728 0 1 HFAF CCOC(=O)Cn1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nn1 587755923 BOOOFMGOQJSSFL-DYZYQPBXSA-N 411.275 2.541 0 1 HFAF O=C(O)CCc1cc(O)n(-c2cc(Br)cnc2Br)c1O 587939521 FETOOTCNJDSABH-UHFFFAOYSA-N 406.030 2.826 0 1 HFAF Cn1cc(-c2nc3ccc(N4CCOCC4)cc3n2Cc2ccccc2)cc(N)c1=O 1772649450 MQJVLIZBTLDLJY-UHFFFAOYSA-N 415.497 2.869 0 1 HFAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CCN2CCN(c3ccccc3)CC2)CC[C@@H]1O 2356732125 YWTKVIWZJRZBHM-RJGXRXQPSA-N 409.530 2.746 0 1 HFAF COc1ccc(OCc2cc(C(=O)NCC(C)(C)N3CCOCC3)no2)c(Cl)c1 19635257 TYCQEPMKZPSJTN-UHFFFAOYSA-N 423.897 2.756 0 3 HFAF Cc1cccc2ncn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)c12 6523190 BQMIUUXFLNSORZ-SPLOXXLWSA-N 411.412 2.724 0 1 HFAF O=C1Nc2ccccc2C(c2ccccc2F)=N[C@@H]1NC(=O)[C@H](O)c1ccccc1 26375494 GIEFIYDVZICVLM-NHCUHLMSSA-N 403.413 2.791 0 1 HFAF O/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCOCC3)cc12 68268161 FOTXLRCLGYIXPQ-LYBHJNIJSA-N 406.442 2.748 0 1 HFAF NC(=O)c1cc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)co1 73310791 JRHQKCWEMQJDGE-UHFFFAOYSA-N 404.430 2.668 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c(-c3ccccc3)n2)CC1 82133312 XSQZUMNKCIFVGS-HDICACEKSA-N 421.545 2.930 0 1 HFAF Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccnn5C)[nH]c34)CC2)no1 95563428 FKOFULIQPPZCPA-UHFFFAOYSA-N 412.885 2.630 0 1 HFAF NCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc12 95576393 QMQNGISQWSWZQW-UHFFFAOYSA-N 418.270 2.832 0 1 HFAF O=C(OCN1C(=O)C2=C([C@@H]3CC[C@@H]2C3)S1(=O)=O)c1c(Cl)cccc1Cl 101257495 AAEYGVNCMBCJDC-RKDXNWHRSA-N 402.255 2.964 0 1 HFAF COC(=O)[C@H]1[C@@H](c2ccc([S@@](C)=O)c(Br)c2)C[C@@H]2CC[C@H]1N2C 101876788 OMORUWMYPOOINH-VWBMCMFVSA-N 400.338 2.926 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4nc(C)no4)C[C@H]3C2)n1 116824298 ZVMODVWWIRMSHC-IYBDPMFKSA-N 422.464 2.799 0 1 HFAF CNC(=O)[C@@H](NC(=O)c1ccc(C2CC2)c(OCC2CCOCC2)n1)C(C)(C)C 150141294 BWKBSNKHBAZVMY-GOSISDBHSA-N 403.523 2.655 0 1 HFAF CN1C(=O)[C@@H](C(=O)Nc2ccc(F)cc2F)c2cc(Cl)ccc2S1(=O)=O 150206574 ZRCZMHCAEFDMIM-CQSZACIVSA-N 400.790 2.501 0 1 HFAF CCCS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1 169078888 WWJGFVVXHNAPOB-GJZGRUSLSA-N 414.535 2.882 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(F)F)ncc1Cl 169705011 YIPJOILWWLXNJY-UHFFFAOYSA-N 413.812 2.989 0 1 HFAF CCOC[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)c(F)c3)c2n1 203738176 PKYHQCQQUCBAKQ-ZDUSSCGKSA-N 423.408 2.682 0 1 HFAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)c2cccc(N)c2)CC(=O)O1 253641738 SNQFDHZTBOVQLH-MQRJKHCQSA-N 421.559 2.555 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586930125 MGLMJQGHBQXRJT-UHFFFAOYSA-N 421.788 2.512 0 1 HFAF CS(=O)(=O)c1cccc(C(=O)c2c(CO)oc3cc(Br)cnc23)c1 587276730 SLSZJJKHTPZTHG-UHFFFAOYSA-N 410.245 2.717 0 1 HFAF CCOC(=O)C1=C[C@@H]([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)N(C)C1=N 587516855 FOEMIVBXZVLJGM-HXOBKFHXSA-N 410.470 2.844 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@@H](C)C(=O)O)N[C@H](C)Cc1cc(Br)c(F)cc12 587760113 OCNWKZLQHMTKTN-CINLLBHHSA-N 411.271 2.927 0 1 HFAF O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)NCCc1ccccn1 1772628235 SKQILXNSTPPCAP-UHFFFAOYSA-N 409.921 2.764 0 1 HFAF CCN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1 5068112 RUJBWNQMYONHIH-INIZCTEOSA-N 416.528 2.898 0 3 HFAF Cc1cc(C)c2nc(N3CCC[C@@H](C(=O)NCCCN4CCOCC4)C3)sc2c1 20383801 NYORWOGNNKPXOJ-GOSISDBHSA-N 416.591 2.968 0 3 HFAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1 253776953 CVFRAPADPJHEKM-CSCWZEDUSA-N 423.532 2.781 0 3 HFAF CC(C)(C)NC(=O)c1ccccc1CC[C@@H](O)CN1CCC[C@H]1C(=O)NC(C)(C)C 5885568 OYUBDSMYTODQPW-QUCCMNQESA-N 417.594 2.888 0 1 HFAF COCCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1cccs1 6875623 QFHIKSMUOIZZLO-RBUKOAKNSA-N 402.516 2.828 0 1 HFAF COC(=O)c1ccccc1-c1ccc(CNC(=O)CNC(=O)CC(F)(F)F)cc1 13681582 SIJCBADTDAULTA-UHFFFAOYSA-N 408.376 2.825 0 1 HFAF NCCCC[C@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O 13805050 NQDCPVUCQXGBIN-QFBILLFUSA-N 420.402 2.804 0 1 HFAF C[C@H](CCCN1C(=O)CC2(CCCC2)CC1=O)N1CCN(c2ncc(F)cn2)CC1 29462279 QTYUMFOXZMRCLF-QGZVFWFLSA-N 417.529 2.616 0 1 HFAF O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc([C@H]2C=CS(=O)(=O)CC2)cc1 38460248 UNRQAHRSLQZAPS-JSGCOSHPSA-N 416.471 2.610 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@H](C)N(C)C[C@@H]1C 95794790 AADVJQLQUVDEBP-FTRWYGJKSA-N 420.554 2.652 0 1 HFAF O=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95894579 RAIYMEHSZRPCGC-VSKRKVRLSA-N 424.472 2.568 0 1 HFAF O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNC4CCCC4)nn3)c(F)cc2c1=O 98083421 GJZOETDOICSBGM-UHFFFAOYSA-N 411.437 2.787 0 1 HFAF Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C4CC4)cc3)c(N)c2c1C 221812160 XCDKHNJKTREZEB-UHFFFAOYSA-N 416.528 2.756 0 1 HFAF COc1cc2nc(-c3nc(O)nc(O)c3I)[nH]c2cc1Cl 587182757 RXODMPFJSCVQCG-UHFFFAOYSA-N 418.578 2.698 0 1 HFAF CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C\C=C\c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O 653732492 GPXPJKFETRLRAS-VCAMMLCRSA-N 418.486 2.734 0 1 HFAF CCOC(=O)c1nn(C)c2c1C(C)(C)CC[C@@]21c2ccsc2CCN1C(N)=O 962714030 QJJNKBQZSUPLQT-HXUWFJFHSA-N 402.520 2.910 0 1 HFAF NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)o2)c1F 1857544990 AIKFDRYTISFLJM-UHFFFAOYSA-N 415.274 2.800 0 1 HFAF CC[C@]1(OC)CC[C@@]2(CO1)[C@H]1C[C@H](O)C3=C4C(=C(C(=O)OC)C[C@]42CN(C)C1)CC3 2356537294 NPLSELUINUILFO-DYQMJGPTSA-N 417.546 2.812 0 1 HFAF CNCOc1ccc(CC[C@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC 2356646642 KDIXRGPYKJGXOR-IBGZPJMESA-N 417.502 2.851 0 1 HFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2cccnc2)C[C@@H]1C 2459332 RBNCMKWTVZRIOB-NSHDSACASA-N 424.320 2.620 0 3 HFAF COc1cccc(CNC(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2N)c1 2957768 UGZLNTISWNFMOT-UHFFFAOYSA-N 407.352 2.687 0 3 HFAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCN1CCOCC1 4049072 FYLAJMLVYJBNAH-JTHBVZDNSA-N 423.513 2.626 0 1 HFAF CC[C@@H](C)[C@@H](NC(=O)CSc1nnc2c3ccccc3n(CC)c2n1)C(=O)OC 7096757 USGIAWGKZDJSHL-MLGOLLRUSA-N 415.519 2.795 0 1 HFAF biogenic NC(=O)Cc1cn(Cc2ccccc2)c2ccc(OCCCP(=O)(O)O)cc12 13445960 QJKYFHMCVRIEKU-UHFFFAOYSA-N 402.387 2.664 0 1 HFAF CCNC[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(CC)c3c2Cl)C1 13649659 QHHVDDDNMGRBHV-SNVBAGLBSA-N 410.877 2.530 0 1 HFAF N[C@@H](NCCc1ccc(I)cc1)SCCCc1c[nH]cn1 19332865 UWFACTDPNOOPFV-HNNXBMFYSA-N 416.332 2.755 0 1 HFAF in-vitro C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2ccn(C)n2)cc1 43010681 QXNUVCCZEUHYPY-KRWDZBQOSA-N 416.481 2.643 0 1 HFAF O=C(COc1cccc(F)c1C(=O)N1CCCCC1)N[C@H](CO)Cc1ccccc1 49071175 NMISWACGRHFQKC-SFHVURJKSA-N 414.477 2.550 0 1 HFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C 59064110 FLKHNUHOOQHJNR-NDXORKPFSA-N 424.545 2.518 0 1 HFAF COc1ccc(-c2nc(Nc3cccc(NC(=O)CN)c3)nc3[nH]cnc23)cc1OC 73224284 ZHOWANFERDNTSO-UHFFFAOYSA-N 419.445 2.678 0 1 HFAF O=C(OCc1ccc(Br)cc1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12 95574667 OKOKOIXRZLVURN-VQIMIIECSA-N 401.260 2.744 0 1 HFAF COc1cccc(CN2CC3(CN(C)C3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)c1 95867589 FSNYHUWNWFSPCW-JOCHJYFZSA-N 421.541 2.928 0 1 HFAF O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CC1 101584597 ZOJFHCJUQPZETN-SDVNNZJASA-N 412.534 2.614 0 1 HFAF Cc1noc(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1 117332535 UZFFELQGDRFCKR-UHFFFAOYSA-N 413.503 2.564 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCc2ccccc2)C[C@H]3[C@H]1C5 169359121 ZELXTDSEXKEECP-WZGDZGQISA-N 421.537 2.644 0 1 HFAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(S)nc(S)nc2[nH]1 586952396 CQYOMABDARFMGS-UHFFFAOYSA-N 422.542 2.855 0 1 HFAF CC1=C(c2ccc3nc(CNC(=O)c4cc5c(s4)CCC5)[nH]c3c2)NNC(=O)C1 587035214 QFGRFTFVYCWHKN-UHFFFAOYSA-N 407.499 2.799 0 1 HFAF O=C(Cc1ccccc1)NCCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 587229030 YYIIVISYQVINMB-UHFFFAOYSA-N 402.248 2.925 0 1 HFAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(S)nc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239853 OVUUMLJQVTXTKZ-NWJBQHJCSA-N 421.523 2.902 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N(CCO)CCO)cc1 587568809 DUMGTDIIIDXDSM-XUZZJYLKSA-N 421.449 2.886 0 1 HFAF COc1ccc(OCn2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)n2)cc1 587653123 QFSUYRWDKKTSIO-UHFFFAOYSA-N 410.817 2.980 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(CN3CCCC3)OCC2=O)N1 587769930 ZRYWCTMHDRLNJV-BLVKFPJESA-N 409.299 2.897 0 1 HFAF Cc1cncc([C@@H]2CCCN(C(=O)c3ccccc3OCCN3CCOCC3)C2)n1 618017072 ZISPJNOGLVPWDV-LJQANCHMSA-N 410.518 2.516 0 1 HFAF CCCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772624114 RGDVPYPMOOOUNE-CRAIPNDOSA-N 415.513 2.969 0 1 HFAF CCOC(=O)c1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2CCOC 1857568527 XBMBQASBOYYJLV-UHFFFAOYSA-N 416.499 2.599 0 1 HFAF C[C@H](O)c1ccnn1-c1nnc(N2CCC(C(=O)N[C@H]3CCCC[C@H]3C)CC2)s1 1857605540 HTOMCFFSHIGVOM-YCPHGPKFSA-N 418.567 2.688 0 1 HFAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CC1 2356298209 BQUGNFVHJMNPGW-LGVFNWMJSA-N 407.514 2.989 0 1 HFAF CCCC(C)(C)C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccccc1Cl 61926352 BCMQSJIXSLROTA-GOSISDBHSA-N 400.928 2.962 0 3 HFAF COc1ccc(F)cc1-c1ccc2c(c1)COCC(=O)N2CCN1CCOCC1 205218129 SNCUHJVKRMBZEH-UHFFFAOYSA-N 400.450 2.697 0 3 HFAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790276 ROOJTLSASZDNMQ-AABGKKOBSA-N 420.550 2.983 0 1 HFAF O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1 4238871 QMFNADVJTJLHOS-UHFFFAOYSA-N 413.481 2.798 0 1 HFAF CC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CCN(Cc1ccc(O)cc1)CC2 14750061 FELVPCPNCFYGEI-UHFFFAOYSA-N 416.566 2.599 0 1 HFAF O=c1[nH]c(SCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nc2ccccc12 18038466 YUQDQOWKPOJZSG-UHFFFAOYSA-N 402.439 2.638 0 1 HFAF COC(=O)[C@@H]1C[C@@H](N(C)C)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C 28524653 QFWDZXVIJNCCSH-WAZUZNMLSA-N 417.502 2.999 0 1 HFAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)NCc3ccco3)cs2)c1 82085648 IPWFWTMQRYGJCM-UHFFFAOYSA-N 415.471 2.809 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(F)c4-c4nc(C)no4)C[C@H]3C2)n1 116824300 ZVMODVWWIRMSHC-HOTGVXAUSA-N 422.464 2.799 0 1 HFAF CN1CC[C@H](CNC(=O)c2ccc(NC(=O)N3Cc4ccc(C#N)cc4C3)cc2)C1 167290913 AXJINNFSLZUNFW-QGZVFWFLSA-N 403.486 2.787 0 1 HFAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@H]3[C@@H](O)C[C@@H]12 238779410 WWNAKNLFTIEHKX-SMRDVDKPSA-N 421.578 2.776 0 1 HFAF CC(=O)N(C)[C@@H]1CCN(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@H]4C)C3)cc2)C1 261158059 QIACIVDGXFNLRA-YHYVQYDKSA-N 413.566 2.834 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cncc(C)c3[nH]2)C(C)C)cc1 586939325 UMSMBCPFMCXTET-SFHVURJKSA-N 415.519 2.578 0 1 HFAF COC(=O)c1cc2[nH]c(Cc3nnc(NC(=O)OC(C)(C)C)s3)nc2cc1OC 587024047 LQYFBFHFVMUJMX-UHFFFAOYSA-N 419.463 3.147 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c12 587085550 ZHLPXRTZJYCTOA-UHFFFAOYSA-N 420.926 2.641 0 1 HFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 587226969 GPVNHPBQLGZYKY-UHFFFAOYSA-N 410.327 2.662 0 1 HFAF CCOC(=O)c1cn(C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nn1 587582418 PLPAZUJENSQPMQ-UTKZUKDTSA-N 409.398 2.581 0 1 HFAF O=C(NCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)c1cccnc1 587660845 UHTZTQGVVBNVHK-UHFFFAOYSA-N 402.385 2.668 0 1 HFAF CCOC(=O)[C@H](F)[C@]1(C(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587723212 VQSQYQCFPKNTKD-PWVDTXNTSA-N 420.250 2.782 0 1 HFAF CC(C)[C@@](O)(c1cncnc1Nc1ccc(F)cc1)C1CCN(S(C)(=O)=O)CC1 1772575202 QACIMFFLJVLDSQ-FQEVSTJZSA-N 422.526 2.875 0 1 HFAF NC(=O)[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)C1 1772621225 YHXJCWHBOFFPTH-TZMCWYRMSA-N 402.458 2.880 0 1 HFAF Cc1c(C(=O)N2CC[C@H](C(F)(F)F)C[C@H]2C)cnn1-c1nc(O)c2c(n1)CCC2 1857603066 DWMVSSFXSVJUOK-PWSUYJOCSA-N 409.412 2.968 0 1 HFAF Cc1[nH]c2ccccc2c1CCN=c1[nH]c2ncnc-2c(NCc2ccc(O)nc2)[nH]1 1857608328 WQWIEBOTXKHVMY-UHFFFAOYSA-N 414.473 2.883 0 1 HFAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)[C@@H]1C[C@H]2CC[C@H]1O2 1857770744 RVDCKDJNMWAMFC-AHWCRGGASA-N 414.527 2.737 0 1 HFAF COc1cc(CCCN2C(=O)C(=O)NC[C@@H]2CC2CCCCC2)cc(OC)c1OC 12726246 VZAKEIMZEUIBCN-SFHVURJKSA-N 418.534 2.942 0 3 HFAF CCOC(=O)c1cc([C@@]2(O)CCN(Cc3ccccc3)C2=O)c(-c2cc(C)no2)[nH]1 1654363 KXEUCMAZHVDAMC-QFIPXVFZSA-N 409.442 2.775 0 1 HFAF CC[C@H]1Oc2ccccc2N(CC(=O)NCCCN2CCc3ccccc3C2)C1=O 2934264 XVMWKHOPVIATLF-OAQYLSRUSA-N 407.514 2.755 0 1 HFAF CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(C[C@H]3CCCO3)c2n1 4239105 HUAVUIOONQIXBD-CQSZACIVSA-N 404.474 2.956 0 1 HFAF CC(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 5663236 QCKOGSHUYPJMAE-OAQYLSRUSA-N 411.502 2.904 0 1 HFAF COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1[C@@H](OC)OC3=O)OC2=O 14715875 HQNHVWVEYNXZBJ-FQEVSTJZSA-N 400.339 2.970 0 1 HFAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H]3CCC(=O)N32)OCO4)cc(OC)c1OC 17257198 JMFYERZFZOBXHV-DLPLYFIVSA-N 413.426 2.569 0 1 HFAF COc1cc(CN2Cc3c(nc4cc(-c5ccco5)nn4c3O)C2=O)cc(OC)c1 29128240 BBGQRZLTYMYKTB-UHFFFAOYSA-N 406.398 2.868 0 1 HFAF c1ccc(Cn2c(Cn3nccn3)nnc2C2CCN(c3ccccn3)CC2)cc1 38497127 DYNBLKSCWUHNCT-UHFFFAOYSA-N 400.490 2.745 0 1 HFAF NC(=O)c1c(Nc2cc(F)cc(F)c2)nc(N[C@@H]2CCCC[C@@H]2N)n2ccnc12 40915239 WTBBLBQFQMOQBJ-UONOGXRCSA-N 401.421 2.532 0 1 HFAF O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2ccccc2C(F)(F)F)N1 95585583 GFRNAZBSDIYTIO-VHSXEESVSA-N 411.321 2.505 0 1 HFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2CC1CCCC1 95869417 PYUVZHCQJVWTRQ-YJMBLLCNSA-N 412.530 2.742 0 1 HFAF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC(F)F)cc1)C1=C(O)CCCC1=N2 100703233 GCSSFBUQNQBPKH-CQSZACIVSA-N 403.385 2.899 0 1 HFAF CCOC(=O)CC(=O)N1[C@H]2Cc3cc4c(cc3[C@H]1Cc1cc3c(cc12)OCO3)OCO4 101347324 AXSFJPVMXPCTEH-CALCHBBNSA-N 423.421 2.820 0 1 HFAF Cc1noc([C@H]2C[C@@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1 102074574 ROCXIAVBNAMBLQ-XTQGRXLLSA-N 419.894 2.989 0 1 HFAF C[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O 103237839 UKFJJQFTYRFTPB-MLQVOUEBSA-N 401.503 2.515 0 1 HFAF O=C(CNC(=O)c1ccccc1)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167857833 ZSVBYVLPSCJYHT-UHFFFAOYSA-N 416.481 2.608 0 1 HFAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCOCC3)cc2F)cn1 224713655 JUXHDXPYJKWNOX-UHFFFAOYSA-N 414.462 2.553 0 1 HFAF O=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCC1 473153093 YOKYJKVVXPFMPF-OAHLLOKOSA-N 401.488 2.832 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(C(=N)N)cc4[nH]3)cccc12 586941728 NOGUXHPWSYHKAP-UHFFFAOYSA-N 422.514 2.545 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2cncc(Br)c2[nH]1 587566254 CJWAHFGAYPMBJL-UHFFFAOYSA-N 400.273 2.639 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)C1(C)CN3CCN(C1)CC2(C)C3 587792063 OEZGCUDTPGHHOZ-JNVBTBPESA-N 408.359 2.975 0 1 HFAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587971122 UFEGZGAUNGIKDT-RNLVFQAGSA-N 409.114 2.723 0 1 HFAF COC(=O)[C@@]1(CC(=O)c2ccccc2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21 962917425 GXYHWGJQDURMAD-JXFKEZNVSA-N 405.809 2.719 0 1 HFAF CN(C)C(=O)c1ccc2c(c1)C1(CCN(c3nc(Cl)c(C=O)s3)CC1)NCC2 962927010 CZLSGUVLKIERFR-UHFFFAOYSA-N 418.950 2.952 0 1 HFAF Cc1ccc2c(c1)nc1n2[C@H](CN(Cc2cnn(C)c2)Cc2cnn(C)c2)COC1 2356302021 KAWQUYJSIRGGSG-LJQANCHMSA-N 405.506 2.585 0 1 HFAF COc1cc2c(c(OC)c1OC)N[C@@H]1CC[C@]34CCCN5CC[C@@]21[C@]53OC(=O)C4 2356529899 VWICKHXMCOAZGP-OUWXYEHJSA-N 400.475 2.667 0 1 HFAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@H]3CCC[C@H]4CC(C(=O)O)=C(C1)[C@]432 2356853376 RGAREFSRENSGTO-JGLWEJIBSA-N 400.567 2.670 0 1 HFAF NCCCCCC(=O)Oc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O 28966400 OCBFOBLBXNVDFR-UHFFFAOYSA-N 415.398 2.707 0 1 HFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)c3)C3(CC3)C2=O)cn1 115733054 YHXYJQNFNQHBOX-UHFFFAOYSA-N 407.430 2.743 0 1 HFAF CC(=O)Nc1cc(-c2cccc(O[C@@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1 40395404 KWXCLKIPZNZLAX-LJQANCHMSA-N 406.490 2.987 0 1 HFAF CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Cc2cccnc2)[C@@H]1CO 95878276 DPSBTGSUFSPGLV-MOXGXCLJSA-N 416.319 2.787 0 1 HFAF CCCC[C@H](C)[C@H](O)[C@H](O)C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O 95635573 NYWGYGGFNSPMLY-RJPOYDEMSA-N 404.588 2.573 0 1 HFAF in-vitro CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95889115 DMNSWAHRYSFPCK-KPFFTGBYSA-N 424.453 2.794 0 1 HFAF C[C@]12CC[C@H](OC(=O)CNC(=O)CN)C[C@@H]1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 254047157 VZOTYNLUINCWNL-AAUYOWJSSA-N 420.594 2.767 0 3 HFAF CCC(=O)CC[C@H](O)/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC 299828414 VIGLUEOSPLBVCN-NNRUNGOESA-N 424.534 2.881 0 1 HFAF CCCCC[C@@]1(CC(=O)N[C@@H]2CCOC2=O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587427403 COUUGAHXKSVLKE-MCFFVMPBSA-N 401.459 2.584 0 1 HFAF COC(=O)c1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1OC 587162459 CNMGYVOUQNAAHY-UHFFFAOYSA-N 410.405 2.775 0 1 HFAF CC(C)CCOc1cc2nc(CNCCNCC(=O)O)[nH]c2cc1Br 587228932 KLCQTNDFVFJJIJ-UHFFFAOYSA-N 413.316 2.514 0 1 HFAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)c2ccccc2C(=O)c2c(O)cccc21 963487211 CQENKAIAAQVRDP-XDHUDOTRSA-N 401.418 2.841 0 1 HFAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12NCCc1c2sc(C)c1C 963016977 DHIZQAAPJFRZBF-JXFKEZNVSA-N 404.557 2.989 0 1 HFAF C[C@@H]1CN(c2cccc([C@]3(C)c4ccsc4CCN3C(N)=O)c2)S(=O)(=O)C1 962695960 DRFBMYRSIMYJLO-BFUOFWGJSA-N 405.545 2.734 0 1 HFAF O=c1c([C@H]2c3ccc(F)cc3C[C@H]3CCCN32)c(N2CCOCC2)nc2ccccn12 963114631 VFVDDPSUOCPVQW-XMSQKQJNSA-N 420.488 2.780 0 1 HFAF CCOC(=O)[C@]1([C@@H]2CCCCCC2=O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963236963 TVCIZISRNGMVHE-ZDWFVDTJSA-N 410.470 2.742 0 1 HFAF CC(C)CNS(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 13808727 QSBISIOFJGEMQH-CYBMUJFWSA-N 402.822 2.526 0 1 HFAF C[C@@H](O)C[C@@H]1C[C@@H](O)/C=C\C=C/C=C\C[C@@H](O)C[C@@H](O)C/C=C\C=C/C=C\C(=O)O1 169293903 SEDBAVXIUFCBOQ-TXCPJEDFSA-N 418.530 2.663 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 770760 XJGDDBFRDQCDSW-AVCGJXAMSA-N 421.497 2.914 0 1 HFAF COc1cc([C@@H](O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 5999010 UNWCWBJEKCTIML-PNHOKKKMSA-N 416.426 2.506 0 1 HFAF in-vitro CCN(C(=O)[C@H]1CCC=C1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(OC)c1 13493945 FFHJFWSSUJWFKR-NRFANRHFSA-N 420.513 2.985 0 1 HFAF CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CC[C@H](O)C[C@@H]3N)nc21 28756010 RXGQFYCBXVUJTL-SOUVJXGZSA-N 401.902 2.896 0 1 HFAF c1cc(C2CCN(c3ccc(NC4=NCCN4)cc3)CC2)ccc1NC1=NCCN1 29132920 WWKMDFMCSRMQIU-UHFFFAOYSA-N 403.534 2.813 0 1 HFAF O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1F 95894462 HFBOTIIWWIZTDR-YTFSRNRJSA-N 410.489 2.928 0 1 HFAF Cc1ccc2nc(C(F)(F)F)c(C(=O)NCc3ccc(S(C)(=O)=O)cc3)n2c1 96917480 CHWRAORUBMKRSA-UHFFFAOYSA-N 411.405 2.995 0 1 HFAF CC(C)C[C@H]1CN(C(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)[C@@H](CC(C)C)C(=O)N1 103267083 WWCBCRAFXUZNHU-QYLKWSRPSA-N 420.575 2.891 0 1 HFAF O=c1n(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2n1CCCC2 169714878 NEBMGQUYDBJBJE-UHFFFAOYSA-N 410.440 2.533 0 1 HFAF CC[C@@H](C)CNC(=O)c1cccc(-c2cccc(CNC[C@H]3CNCCCO3)c2)n1 206766382 PMFMKHDINNAZQZ-WIYYLYMNSA-N 410.562 2.993 0 1 HFAF COC[C@H]1CN(c2cc(-c3n[nH]c4cc(F)c(OC(C)C)cc34)ncn2)CCO1 225555280 PRINAHYUCUBKCT-CYBMUJFWSA-N 401.442 2.798 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587041641 OKOCLKMRJQEUGY-MSOLQXFVSA-N 402.545 2.760 0 1 HFAF Cc1csc([C@@](O)(Cc2nc3nc(Br)c[nH]c-3n2)C(F)(F)F)n1 587094351 QBCJNQCPSBBJIF-NSHDSACASA-N 408.203 2.825 0 1 HFAF CCOC(=O)Cn1nc(C)c([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1C 962720544 ZVVDVUMFKXCSTQ-YJBOKZPZSA-N 409.408 2.798 0 1 HFAF Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)n2)nc1C1(c2ccccc2)CC1 1772613159 OASVVQQPBXNNOH-UHFFFAOYSA-N 411.469 2.700 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@@H]4c5cc(OC)c(OC)cc5N[C@@H]4[C@@H]3C[C@@H]12 2356461098 VQMBBGRNTJZIFV-SYJJPIBASA-N 414.502 2.768 0 1 HFAF O=S(=O)(O)[C@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCCO)cc1 2356829283 IWTIUZPWUKCFFV-NHCUHLMSSA-N 422.499 2.632 0 1 HFAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN(c3nc4ccccc4o3)C2)CC1 4034334 ZFYUNLDMSRWIAQ-OAHLLOKOSA-N 400.479 2.781 0 3 HFAF O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 11788150 DUSMEHLCHCVBIV-QFIPXVFZSA-N 422.481 2.967 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1ccccc1OCCO[N+](=O)[O-] 27619113 OEMOFQQSFOYXJB-XMGGNUPJSA-N 406.391 2.695 0 1 HFAF O=C(O)C[C@H](c1ccccc1)n1ccc2cc(OCCONC3=NCCN3)ccc21 28467241 IYMCWAYNJYPRLE-HXUWFJFHSA-N 408.458 2.565 0 1 HFAF C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)NC(=O)[C@H](N2CCOCC2)S3)[C@@H]1C 33684447 ZLWYFZLXWPYNTK-BEZKYQLSSA-N 403.548 2.944 0 1 HFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(C)cc4)c3)nc2n(CCC)c1=O 35901389 FHTHVMUNIOLZFP-UHFFFAOYSA-N 406.490 2.927 0 1 HFAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCC(C)=O)CC2 38143389 OFWZSPIYEWVZDI-KRWDZBQOSA-N 413.470 2.914 0 1 HFAF CN1CCN(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1 40953057 XVQINWFFGGGWAK-UHFFFAOYSA-N 403.465 2.931 0 1 HFAF CC(=O)N1CCC(NC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)CC1 43528225 HWKDNNVKSMQTSU-NRSPTQNISA-N 423.561 2.823 0 1 HFAF biogenic c1cc(-c2cc(N3CCOCC3)nc(NCCc3ccncc3)n2)c2cn[nH]c2c1 66258308 NIHCXRYTEPYQNP-UHFFFAOYSA-N 401.474 2.906 0 1 HFAF O=C(O)COCc1nnc(C2CCN(c3ccccn3)CC2)n1Cc1ccccc1 72142640 BICJPTCSQHMIAZ-UHFFFAOYSA-N 407.474 2.707 0 1 HFAF CC(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](Cc1ccccc1)N2 82205235 RXFMUBPWVYPSDG-FQEVSTJZSA-N 419.529 2.948 0 1 HFAF Cc1ncsc1CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H](C)CN2 82210906 AMRHJNMREXXZQO-LBPRGKRZSA-N 415.494 2.755 0 1 HFAF Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N(C)C 96270528 GYRAVLWEBOFTPP-UHFFFAOYSA-N 413.499 2.784 0 1 HFAF CN(C)Cc1nn(CO)c(=O)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl 169334260 POAWYEIJRYHLNS-UHFFFAOYSA-N 421.284 2.583 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CCN(C(=O)c4ccccc4-c4ncccn4)C[C@@H]32)n1 169701379 IYMMQDYNDIQIHJ-XLIONFOSSA-N 400.486 2.901 0 1 HFAF C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)CC(C(=O)O)=C[C@H]1OC(=O)CCCC(C)C 238762836 ZAJWKUDYZYBDOY-DWLXAUDYSA-N 410.463 2.949 0 1 HFAF CC(C)(C)c1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2n1 586942452 VJRHOKBNWIMRJG-UHFFFAOYSA-N 402.476 2.505 0 1 HFAF COC(=O)c1cc(-c2nc3nc(O)nc(O)c3cc2C)cn1C(=O)OC(C)(C)C 587554036 IQEATDUSTRUUDS-UHFFFAOYSA-N 400.391 2.783 0 1 HFAF O=C(O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587585249 CXHVYRAYDZXYER-AUSIDOKSSA-N 417.373 2.681 0 1 HFAF CNC(=O)COc1ccc([C@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962728166 CPRRQDHGIFDWLR-PXNSSMCTSA-N 406.404 2.721 0 1 HFAF Cn1ccnc1[C@]1(c2cccnc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962952627 IFTWKUWRFDNADL-AUUYWEPGSA-N 404.804 2.638 0 1 HFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(Cl)nc2N2CCOCC2)N1 963219592 HSLLOQRFMLRLGK-ICSRJNTNSA-N 424.888 2.808 0 1 HFAF COc1ccc2[nH]c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)cc2c1 1857540267 LAJQOYKQJPCJIP-HNNXBMFYSA-N 405.454 2.732 0 1 HFAF COc1cc(=O)oc(C=CC=CC=C[C@](C)(O)[C@@H]2O[C@@]3(C)[C@@H](C)O[C@@]2(C)[C@@H]3O)c1C 2356564505 RCRXLARTQDULRN-YDPYFZECSA-N 418.486 2.529 0 1 HFAF CC[C@H](C)[C@@]1(OC)NC(=O)[C@H](Cc2ccccc2)n2c1nc1c(c2=O)C=CC=CO1 2356862800 UNKBGIGJMVVZES-WIRVKHDMSA-N 407.470 2.922 0 1 HFAF COc1ccc(CCN2C(=O)CC[C@@]2(C)c2nnnn2Cc2ccccc2)cc1OC 199214160 XTYBNIMZDWRTQW-QHCPKHFHSA-N 421.501 2.819 0 3 HFAF CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 5068012 DIOCMYDOPNWSTE-ZOMKSWQUSA-N 424.592 2.935 0 1 HFAF COC(=O)CCc1cc(OC)c2c(c1)[C@H](C(=O)OC)[C@@H](c1ccc(O)c(OC)c1)O2 6006607 SWBRZPBRLCJMAS-VQTJNVASSA-N 416.426 2.905 0 1 HFAF CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O 13150611 AEHVJVIRNCONHU-IEZWGBDMSA-N 409.490 2.981 0 1 HFAF O=c1[nH]nc(CN2CCO[C@@]3(CC[C@@H](c4ccccc4)CO3)[C@@H]2c2ccccc2)[nH]1 13817727 OFVLRXHTQBIQPR-UNWVZKJWSA-N 406.486 2.962 0 1 HFAF CCN[C@H](C)[C@H]1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 40466701 ZZMSEZKNADCUDR-NEPJUHHUSA-N 402.470 2.580 0 1 HFAF O=C(CCN1CCN(C(=O)OCc2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1 59262217 GTFVEZZORVMSHM-UHFFFAOYSA-N 409.442 2.648 0 1 HFAF c1ccc([C@H]2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)nc1 84651875 KLHCFRHKLZKQGQ-LJQANCHMSA-N 414.579 2.966 0 1 HFAF C[C@@H](Oc1cc(=O)oc2ccccc12)C(=O)Nc1ccc(N2CCOCC2=O)cc1 95572036 VLLRZHJEDOOFDB-CQSZACIVSA-N 408.410 2.562 0 1 HFAF Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)[C@@H](Cc3ccccc3)N2)cc1 96273671 ZOVGTEFLPRZPLH-OAQYLSRUSA-N 413.481 2.708 0 1 HFAF Cn1cnc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 100106717 JUTKKAVSWUMLJD-PIJNEZJISA-N 420.538 2.719 0 1 HFAF CON(C)C(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C 202979589 LRUKRYSFUMBIKG-KLHDSHLOSA-N 414.287 2.877 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2cnn(C)c2)cc1 221675736 ZHQOAULHCPIAQO-PMUMKWKESA-N 408.462 2.756 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(CCO)cc2[nH]1 586947199 YLRBRXWBYHTGIF-INIZCTEOSA-N 415.515 2.530 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2cccc(I)c21 587388032 ZHKLWCBIAOAMQS-KRWDZBQOSA-N 420.206 2.995 0 1 HFAF COc1ccc(OC)c([C@@]2(CC3OCCO3)NCCc3c2c(C(C)C)nn3C)c1 962909309 LKYYGJABQALYON-JOCHJYFZSA-N 401.507 2.713 0 1 HFAF CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 5663900 ITRJWOMZKQRYTA-XYNXPQAZSA-N 402.487 2.561 0 1 HFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC4CC4)c3c2F)C1 5843399 ROSRDMGBYZQEHK-ZDUSSCGKSA-N 405.445 2.824 0 1 HFAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)NC(C)C)[C@H]2C(=O)N3)cc1 8296542 NWBOOQFDOSBVPJ-PMACEKPBSA-N 422.485 2.605 0 1 HFAF biogenic N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(Cl)c(Cl)c1 28820808 YVQCAZDKJHLTEO-SNVBAGLBSA-N 422.238 2.906 0 1 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2ccccc2[nH]1 28878995 UTKDFELPCDMAME-UHFFFAOYSA-N 403.486 2.878 0 1 HFAF CN(CCO)c1nc([C@@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12 95586105 KNXAAUXJYZDYLN-IBGZPJMESA-N 406.465 2.830 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)NC[C@@H]1C 95667970 OTDLGAQSEPTCMV-AVYPCKFXSA-N 403.523 2.519 0 1 HFAF COCCOc1cnc(C(=O)Cc2cccc([C@]3(C)CCSC(N)=N3)c2)cn1 96172035 UVJYBPPNYWESAA-FQEVSTJZSA-N 400.504 2.594 0 1 HFAF C[S@@](=O)c1ccc(-c2nc3n(c2-c2ccc([S@@](C)=O)cc2)CC[S@]3=O)cc1 100765015 DSORYYVYFDTNKN-QKDODKLFSA-N 418.565 2.813 0 1 HFAF CCNC(=O)[C@H]1CCc2[nH]c3ncnc(Nc4cc5cn[nH]c5cc4OC)c3c2C1 299837742 PJRILISDLXOIGU-NSHDSACASA-N 405.462 2.827 0 1 HFAF Cc1cn(Cc2ccccc2OCC(=O)Nc2ccccc2Cl)c(=O)n(C)c1=O 299859024 VJZQWAQILZENCJ-UHFFFAOYSA-N 413.861 2.575 0 1 HFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(Br)cc4[nH]3)c2N)C1 586955677 RVSAFBAEECGMRF-UHFFFAOYSA-N 421.320 2.892 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2c1 587084554 CHRDPQOYGFBOBZ-UHFFFAOYSA-N 420.926 2.641 0 1 HFAF CS(=O)(=O)C[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608185 PVFPJGKJQAKMFS-NQIIRXRSSA-N 411.435 2.689 0 1 HFAF CCOC(=O)[C@]1(c2csc(N)n2)N[C@H](C)Cc2ccc(F)c(Br)c21 587850240 DCRMPZXNLKHTNU-VPTHRUTESA-N 414.300 2.968 0 1 HFAF CCOC(=O)[C@@H]1CN(c2ccc(C)cc2)C[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963557624 YCOGZDULDXWTTH-AXHZCLLHSA-N 424.497 2.503 0 1 HFAF O=C(N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@@H](O)[C@@H]1O)c1nc2ccccc2s1 2356510988 UHLOHHMZZJPWKY-XOPPTJLZSA-N 423.416 2.718 0 1 HFAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4[C@H]([C@@H]5C[C@H](C)C(=O)O5)CCC[C@@H]4[C@@H]3[C@H]2C)OC1=O 2356532052 PXTQVJAGAFWQEI-YYOJHWHASA-N 403.519 2.846 0 1 HFAF CCc1nc2ccc(C(=O)NCCNC(C)=O)cn2c1N(C)CCCc1ccccc1 61908826 NSAFGJFZUVRXKO-UHFFFAOYSA-N 421.545 2.832 0 3 HFAF O=C(N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@@H]12)c1cccs1 25432782 YDOMBNFFZSWFJS-MXSMSXNCSA-N 400.504 2.572 0 1 HFAF biogenic CCOC(=O)Nc1cc2ncc(CN(C)c3ccc(C(=O)OC)cc3)nc2c(N)n1 28010794 UVEGCWGMTJJFGU-UHFFFAOYSA-N 410.434 2.598 0 1 HFAF COc1cc(C2=NN(C(N)=S)[C@H](c3ccc(F)cc3)C2)ccc1OCC(=O)O 28713516 GMKVEKDTUURDPL-HNNXBMFYSA-N 403.435 2.692 0 1 HFAF COc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1 29129223 CQCZOPXBPSUYCC-KRWDZBQOSA-N 423.922 2.603 0 1 HFAF COCCn1cnc2sc(C(=O)Nc3ccc(OC)c(OC)c3)c(C)c2c1=O 34858299 NLWKWVYETWZTQL-UHFFFAOYSA-N 403.460 2.682 0 1 HFAF O=C(O)C1=NO[C@@H](c2ccc(N3CCN(C(=O)NCCc4ccccc4)CC3)cc2)C1 40405458 QHBWRAFDNHKSCG-OAQYLSRUSA-N 422.485 2.663 0 1 HFAF NC(=O)c1cnc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)s1 73313087 FDNGEFYYIKFSHM-UHFFFAOYSA-N 421.486 2.532 0 1 HFAF C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)CCCC(=O)NO)cc23)c1 114300722 QSEAPZKLROFAKK-UHFFFAOYSA-N 419.441 2.978 0 1 HFAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C[C@@H]1CCCCO1 148439223 GOFQKQGRVMBJPM-MSOLQXFVSA-N 416.543 2.986 0 1 HFAF CC(C)n1cnc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21 209497785 KFXLXULLMZFVJO-UHFFFAOYSA-N 424.490 2.750 0 1 HFAF in-vitro O=C1NC(=O)/C(=C/c2cnn3c(NCC4CC4)cc(Nc4ccc(Cl)nc4)nc23)N1 219507119 PRJTVGRLGCNUTI-ACAGNQJTSA-N 424.852 2.524 0 1 HFAF CC[C@@H](NC1=N[S@](=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1 253666454 BGHMYZUFTBKLKU-MUWSIPGASA-N 417.491 2.538 0 1 HFAF COC(=O)c1cccc(-c2nc(N3CCOCC3)c3cc(OC)c(OC)cc3n2)c1 299865026 SLKOMVAXSVDZSU-UHFFFAOYSA-N 409.442 2.937 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4nc(Cl)c[nH]c-4n3)cccc12 586942706 ZRBMFSOOZGCZRN-UHFFFAOYSA-N 416.894 2.656 0 1 HFAF COc1ccc2c(c1OC)[C@@](CS(C)(=O)=O)(c1cccc(C)n1)N(C)[C@H](C)C2 962617943 BCGJXJYDHBFCQZ-QVKFZJNVSA-N 404.532 2.572 0 1 HFAF COC(=O)c1ccc(N)c([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962622191 AMSQUEHNRFZERU-HZPDHXFCSA-N 410.348 2.642 0 1 HFAF COCCOc1ccc(-c2nnc(-c3ccc4c(c3)C[C@](N)(CO)CC4)o2)cc1C 1772620366 IVNMDBAKFFQOTB-QHCPKHFHSA-N 409.486 2.916 0 1 HFAF CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1 1911573474 GCWDIQDHALXALA-KDURUIRLSA-N 420.517 2.560 0 1 HFAF C[C@@H]1C(=O)N(C[C@H](O)COc2ccccc2)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12 13471506 NQIIJIGBWBBHKA-XODARUQUSA-N 424.497 2.684 0 1 HFAF CC(=O)Nc1ncc(Sc2ccc(C)c(C(=O)N3CCN(C(C)=O)CC3)c2)s1 29038313 CUWZDYBXVJSLOY-UHFFFAOYSA-N 418.544 2.865 0 1 HFAF CC[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[C@@H]1CC(=O)N[C@H](CO)CC(C)C 36367555 JDFVKBYBDZZWGP-QRVBRYPASA-N 410.580 2.637 0 1 HFAF biogenic CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@]2(C)C1=O 38447820 RDIJBCYLIJAECJ-FYYLOGMGSA-N 403.438 2.601 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H](C)NC[C@H]1C 95679207 OGRDIUCTTXYZOC-WHSLLNHNSA-N 417.550 2.909 0 1 HFAF CC(=O)Nc1cn(C)nc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 95755433 XYLYCOSGPBESFE-UHFFFAOYSA-N 417.513 2.926 0 1 HFAF CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O 96269446 APXWBCMMYGRMJI-GOSISDBHSA-N 409.414 2.616 0 1 HFAF CCOc1ccc(-c2nn(-c3ccccc3)cc2C2=NO[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 101851078 OJHXMTTXBGABCH-GHTZIAJQSA-N 416.437 2.656 0 1 HFAF O=C(c1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1)N1CCN(CCO)CC1 586891164 SYWXGMKXIHQFDS-NLFFAJNJSA-N 416.525 2.685 0 1 HFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586939746 SLFYEKWLJPNAEV-CQSZACIVSA-N 411.487 2.915 0 1 HFAF COc1ccc([C@@]2(C(O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587592207 JEQWSDOULVJZIH-WMZHIEFXSA-N 424.405 2.577 0 1 HFAF COc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1 653715445 HHOKRYIQORCHME-UHFFFAOYSA-N 412.486 2.908 0 1 HFAF NCCNc1cc(N2CCN(C(=O)CCc3ccccc3)CC2)nc2ccccc12 653816356 GHYGRVKUASMDRE-UHFFFAOYSA-N 403.530 2.887 0 1 HFAF COc1ccc(OC)c2c1C[C@@H]1c3cc(C(=O)N4CCOCC4)sc3CCN1C2 1857630615 AIBAKEDVMZQCAQ-QGZVFWFLSA-N 414.527 2.893 0 1 HFAF CO[C@@H]1O[C@@H]2CC[C@@]13[C@@H](CC[C@@H]1[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)C[C@H](O)[C@@]13O)C2 2356443408 KVLUZGXMXYQHKD-LMMCWRMZSA-N 418.530 2.566 0 1 HFAF C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1 2933171 RHAMHJRAAOVPTJ-SFHVURJKSA-N 407.580 2.567 0 3 HFAF CC(=O)c1ccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccccc34)CC2)cc1 2461802 OGQYSBJRFRKRLC-UHFFFAOYSA-N 405.454 2.960 0 1 HFAF Cc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O 13836434 XOFHGQOZQJBUFN-MNYXPOPXSA-N 424.584 2.714 0 1 HFAF CC1(C)CCc2ccc(O)c(C(=O)c3c(O)cc4c(c3O)[C@]3(O)C=CO[C@@H]3O4)c2O1 31164995 GFBUSXWPYWINGV-IFMALSPDSA-N 412.394 2.588 0 1 HFAF biogenic CC(=O)c1nc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2n1 36382505 SSXQNSHIQMYIKH-UHFFFAOYSA-N 410.499 2.652 0 1 HFAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F 36425652 QNHGTPYSDBIVJC-MUGJNUQGSA-N 424.451 2.569 0 1 HFAF COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3N(S(C)(=O)=O)CC2)OCO4 64447662 QNHBDNRZLCNOBA-AWEZNQCLSA-N 403.456 2.514 0 1 HFAF COc1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72176193 WYEUCFQIAXBUFC-NZSAHSFTSA-N 420.469 2.732 0 1 HFAF O=c1ccn(CCCc2cnnn2CC(c2ccccc2)c2ccccc2)c(=O)[nH]1 95552118 CLUFWYVEHITWNZ-UHFFFAOYSA-N 401.470 2.593 0 1 HFAF Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(S(C)(=O)=O)cc3F)CC2)c1 95568233 QDOOTKYTNVPIRU-UHFFFAOYSA-N 422.551 2.760 0 1 HFAF CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(O)cc2)CN(c2ccc(O)cc2)C1 96927606 GGBWEFZQHJLMOF-UHFFFAOYSA-N 412.442 2.762 0 1 HFAF CS(=O)(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cn1 115312481 RUSYVXDUDUCWNV-UHFFFAOYSA-N 424.457 2.893 0 1 HFAF CC(C)(C)OC(=O)[C@H]1[C@H](c2cccnc2)[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@]1(C)O 169301645 BRQQPZMKNJUDNH-SVQXRNPESA-N 405.491 2.805 0 1 HFAF Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NCCO)cc1 205731406 XXKTZLMYOQTQAQ-UHFFFAOYSA-N 417.458 2.852 0 1 HFAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)ncnc3[nH]2)C[C@H](C)O1 586970063 UDRXRPPCZARYHA-RYUDHWBXSA-N 423.502 2.908 0 1 HFAF COC(=O)c1ccc2[nH]c(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)nc2n1 587124161 IVRNUJPQDXFSPS-UHFFFAOYSA-N 414.365 2.981 0 1 HFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587201716 BLMZPUSGJFRFRI-JTQLQIEISA-N 409.324 2.766 0 1 HFAF CCOC(=O)c1nocc1[C@]1(c2ccccn2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438737 QPMCBJCEUJZTLB-JLCFBVMHSA-N 406.394 2.946 0 1 HFAF N#CN1CC[C@@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)OCc2ccccc2)C1 621431422 FLCZVZYDXPUNFL-RTWAWAEBSA-N 406.486 2.586 0 1 HFAF CNC(=O)c1cnc(Nc2ccc(OC)cc2)cc1N[C@@H](c1ccccc1)[C@H](O)CO 1772592793 TWSNMEUSGKKUHC-IRLDBZIGSA-N 422.485 2.700 0 1 HFAF CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1 102380995 OGXLIUPUVFNLJA-HRAATJIYSA-N 422.547 2.569 0 1 HFAF CCCCC(=O)NCCC(=O)NC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26494972 SBQOWEBUOKBKCH-DGFGQBJCSA-N 408.539 2.794 0 1 HFAF CC=CC=CC=CC(=O)O[C@@H]1C=C2[C@H](O)OC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12 2356711335 SZNYTCZAXYAIIP-PPDJZNBDSA-N 402.487 2.966 0 1 HFAF C[C@@]12C(=O)N(CCO)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 2136220 RHVHAUYZNWRNLI-UZUQRXQVSA-N 423.900 2.845 0 1 HFAF biogenic COc1cc(OC)c2c(C)c(CC(=O)NCC3CCC(C(=O)O)CC3)c(=O)oc2c1 2123682 XWXNYMBCNPXKCH-UHFFFAOYSA-N 417.458 2.668 0 1 HFAF biogenic Cc1ncccc1Oc1ncnc(O[C@H]2[C@@H]3CO[C@H]2CN(C(=O)OC(C)C)C3)c1C 71317249 CUSGJPDCMHXABC-SZMVWBNQSA-N 414.462 2.904 0 1 HFAF CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2)CC1 36387739 WXVKWBVXLBUQTQ-UHFFFAOYSA-N 413.478 2.791 0 3 HFAF O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCCNC2)CNC3=O)ccn1)c1cccc(F)c1 73219233 KKJUHFUYRZTCSN-HSZRJFAPSA-N 419.460 2.833 0 1 HFAF CNC(=O)c1cncc(-c2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)c1 219739330 YDLOAUQGKCGPNW-HSZRJFAPSA-N 417.509 2.906 0 1 HFAF Cc1cc(NC(=O)Cc2cccc3ccccc23)n([C@@H]2NC(=O)[C@H]3CCC[C@@H]3N2)n1 214065731 FGEYMMGHRDKFHH-YDHSSHFGSA-N 403.486 2.870 0 1 HFAF Cc1ccc(CN2CC(=O)N3[C@H](CO)[C@H](c4ccc(Br)cc4)[C@H]3C2)cc1 95866930 DVENCZWMURGYSR-SFHLNBCPSA-N 415.331 2.929 0 1 HFAF N#CNCC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 95627913 QRTGXSBIAMVPKM-UHFFFAOYSA-N 414.469 2.977 0 1 HFAF in-man O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2cccnc2c1 653790120 HVRJWOUAOKBXNQ-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF N=c1[nH]cc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)nc-2[nH]1 587006900 DEEKLKUUWKCUFV-UHFFFAOYSA-N 413.235 2.916 0 1 HFAF O=C(O)c1nn(Cc2nc3ccc(Cl)cc3[nH]2)cc1I 587184482 CZFQCCWTIWPBQZ-UHFFFAOYSA-N 402.579 2.764 0 1 HFAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(S(=O)(=O)NC2CCCC2)cn1 587653457 AJJDYJTVOWLASQ-UHFFFAOYSA-N 404.879 2.655 0 1 HFAF Cc1nc(C)c(C(=O)N2CCC3(CC2)C[C@H]3CNC(=O)N2Cc3ccncc3C2)o1 1772578281 UDWXXTJROJGPCK-SFHVURJKSA-N 409.490 2.654 0 1 HFAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)CN1CCCO 15955664 OBWWTFNJSPIKTI-DENIHFKCSA-N 423.900 2.889 0 1 HFAF biogenic CNCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168344001 ACXYPIIBNLNNHK-YYIAUSFCSA-N 418.335 2.552 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](OC=O)C[C@]12O 1857621949 WPPUBSWJDJKYDK-KKJWZGDRSA-N 418.530 2.756 0 1 HFAF CCCOc1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1 5100505 DDGJTKYWFCYWPO-RDHIYWLCSA-N 407.463 2.810 0 1 HFAF C[C@@H]1[C@@H](O)C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C=O)c1O2 6488822 HKPGCURTFMORQQ-WMDKSBGDSA-N 402.487 2.895 0 1 HFAF Cc1nc(C)c(CC(=O)N2CCOc3ccc(CN4CCOCC4)cc3C2)s1 19838869 KNOUARBNGYZSOD-UHFFFAOYSA-N 401.532 2.556 0 1 HFAF CCC(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1 29126724 STYIVYLBQBQQFY-UHFFFAOYSA-N 408.493 2.976 0 1 HFAF O=C(NC(=S)Nc1nc2cc(Br)ccc2s1)N1CCOCC1 49069430 WRMSQIGFYJZDFX-UHFFFAOYSA-N 401.311 2.797 0 1 HFAF C[C@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c21 66058777 UDCLTQDGBYLTCA-CZUORRHYSA-N 417.966 2.656 0 1 HFAF CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1C(=O)N1CCN2CCC[C@@H]2C1 148853662 ASHZMTUTCRDWSP-MRXNPFEDSA-N 408.506 2.613 0 1 HFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@H]3CCCO3)CC2)nc1)N1Cc2ccncc2C1 166911046 HPTPXIVIFYAUCL-OAQYLSRUSA-N 419.485 2.819 0 1 HFAF CCN(C)C(=O)[C@@H]1CCCN(c2ccc3[nH]c(-c4ccnc(C5CC5)n4)nc3n2)C1 221406050 MDQCXAVXAKXTLE-OAHLLOKOSA-N 405.506 2.987 0 1 HFAF N=C(N)NCCC[C@H](NC(=O)CCCC(c1ccccc1)c1ccccc1)C(=O)O 299837980 TVFIUFWZBUOQNV-FQEVSTJZSA-N 410.518 2.821 0 1 HFAF O=C(O)[C@H]1C(c2nc3cc(Br)c(Br)cc3[nH]2)[C@@H]1C(=O)O 587971189 VXHMKZYLHBEEOQ-IUCAKERBSA-N 404.014 2.587 0 1 HFAF Cc1c2c(nn1C)[C@H](c1ccccc1-c1ccc(C(=O)O)c(F)c1)N[C@@H](C(=O)O)C2 962703514 CIGXKTXSGOGFLP-MOPGFXCFSA-N 409.417 2.921 0 1 HFAF CO[C@](C(=O)O[C@H](C)CC1=C[C@@H](O)[C@@H](C)OC1=O)(c1ccccc1)C(F)(F)F 2356582267 ZTGBVWKZUBPQIZ-AOFRTTMKSA-N 402.365 2.645 0 1 HFAF O[C@@H]1[C@@H](NCc2cc(-c3ccccc3)no2)[C@H]2CO[C@@H](O2)[C@@H]1n1cnc2ccccc21 2356696130 JKJZNIBNZYVLSE-KCSJKLDESA-N 418.453 2.507 0 1 HFAF C[C@@H]1c2cccn2CCN1C(=O)CSc1ccc2nnc(-c3cccnc3)n2n1 11869501 QAEQABNUHKFAAD-CQSZACIVSA-N 405.487 2.683 0 1 HFAF COc1cc(C(c2cc(OC)c3c(c2)OCO3)[C@@H]2CO[C@H](O)[C@@H]2C)cc2c1OCO2 14722838 SNBUNJUZIKRKCA-HDSUKNQSSA-N 416.426 2.894 0 1 HFAF biogenic Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12 20922238 ZSVFGHLBECHGFS-UHFFFAOYSA-N 410.278 2.517 0 1 HFAF COC(=O)CCCc1c(C)n(C(=O)c2ccco2)c2ccc(S(=O)(=O)O)cc12 28111547 WBAPKRMOLFJFBK-UHFFFAOYSA-N 405.428 2.974 0 1 HFAF CC(C)(C)OC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29466859 WKECPSRGNQUMOJ-GOSISDBHSA-N 417.502 2.815 0 1 HFAF CCCCc1ccc(Nc2nc(OC)c3ncn([C@@H]4C[C@H](O)[C@@H](CO)O4)c3n2)cc1 31870957 OTROSNUIYVJQDG-BBWFWOEESA-N 413.478 2.562 0 1 HFAF N[C@H]1CC(=O)c2c(I)sc(I)c21 31872579 GVQQXGJMOHQFNH-REOHCLBHSA-N 404.998 2.544 0 1 HFAF Cc1cccc(C)c1NC(=O)[C@@H](C)NCCCNC(=O)[C@@H]1CC(C)(C)NC1(C)C 40466897 YMQMAYUYGYQZIJ-MSOLQXFVSA-N 402.583 2.893 0 1 HFAF COc1cccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1 40861662 NUEKBJSFUOTLCO-UHFFFAOYSA-N 409.490 2.564 0 1 HFAF CCC(CC)CNc1c2n(c(=O)n(CC(=O)OC)c1=O)C[C@H](CC1CCCCC1)N2 82208222 ALXSRKBHXXBMPN-KRWDZBQOSA-N 420.554 2.796 0 1 HFAF CN(C)C(=O)c1cc2ccc(Nc3nccc(-c4cc(OCCO)ccn4)n3)cc2[nH]1 145317672 XATHUNQTPUSRAT-UHFFFAOYSA-N 418.457 2.836 0 1 HFAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(I)ccc3[nH]2)o1 586930204 ANUJZCZYRSMXOT-UHFFFAOYSA-N 417.228 2.678 0 1 HFAF NC(=O)c1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1 587183708 HDDGRYAQWOLBOA-LBPRGKRZSA-N 406.227 2.509 0 1 HFAF CC(C)(C)OC(=O)N[C@]1(c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)[C@@H]2CCCO[C@H]2C1(C)C 587239679 NCVWJWNRIFKFFW-UYKLKCEZSA-N 422.917 2.925 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N3CCOCC3)nc2)N1 587775574 TWJDFCKMDPTLPE-APPDUMDISA-N 407.287 2.838 0 1 HFAF CCOC(=O)[C@]1(c2csc(N)n2)N[C@H](C)Cc2cc(Br)c(F)cc21 587852648 MOTLDJIGDOSFKA-BCTVWOGZSA-N 414.300 2.968 0 1 HFAF CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@]1(C2)NCCc2c1sc(C)c2C 963004180 BFJBNKFLBSYYGR-BHIFYINESA-N 419.543 2.962 0 1 HFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(NS(=O)(=O)CC3CC3)c2cn1)c1ccccc1 1772614522 KAOWPZFIRNJYFJ-GFCCVEGCSA-N 414.491 2.992 0 1 HFAF O=C(NCc1ncccc1F)c1csc(CCNCc2ccc3nc[nH]c3c2)n1 1857553539 KYPLYDIUXWOHIS-UHFFFAOYSA-N 410.478 2.816 0 1 HFAF CCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1 36386490 APMBFBOWUXCVMA-AYMMHLMVSA-N 416.543 2.872 0 3 HFAF CN1OC[C@@H]2CN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(-n4ccnc4)cc3)C[C@@H]21 169304339 RHUMHRDLYUOHMT-NYVOZVTQSA-N 424.526 2.870 0 3 HFAF Nc1cccnc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 1539370 HRDPYIFRAIOXAE-UHFFFAOYSA-N 410.547 2.606 0 1 HFAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCO)c(OC)c1 4296591 CXKNPQNOBGCYCA-HKUYNNGSSA-N 404.850 2.558 0 1 HFAF COCCCNC(=O)[C@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 6875627 QFHIKSMUOIZZLO-OALUTQOASA-N 402.516 2.828 0 1 HFAF Cc1c(F)c(N2CCNCC2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 13649750 YCLIGZUYWGZQTM-UHFFFAOYSA-N 417.387 2.824 0 1 HFAF C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccccc32)C[C@@H](C)N1 13795917 RWYZMDFSFJADTQ-GASCZTMLSA-N 411.506 2.950 0 1 HFAF CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(-c2ccccc2OC)cc1)C(=O)O 25995314 QNNJFNWDUBNNHS-KNJONPBSSA-N 408.454 2.556 0 1 HFAF Cc1cc(C)cc([C@H](O)c2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1 72127565 NNTQIAILNOMATN-FQEVSTJZSA-N 400.862 2.968 0 1 HFAF C[C@@H]1CC[C@@H]2[C@@](C)(COC=O)[C@@H](OC=O)CC[C@@]2(C)[C@]12CC[C@]1(COC(=O)C1)O2 82077789 DMAUEZXPKXXMOS-QETJVCGBSA-N 408.491 2.788 0 1 HFAF COc1cccc(CC(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccco3)nn4C)C2)c1 82196184 FTIGSHIDOHLVFL-UHFFFAOYSA-N 418.453 2.658 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4cccc(Cl)c4)nc23)N1 117829016 JFIDFEQEKNROTB-NSIKDUERSA-N 409.837 2.881 0 1 HFAF Cc1nc(-c2cccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)c2)cs1 147062932 NLEIGGGHAMBEGX-UHFFFAOYSA-N 409.514 2.567 0 1 HFAF C[C@]12CC[C@@H](O)C[C@@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](O)[C@H](O)CCC(=O)O)CC[C@H]12 261496568 JHBLUEHIRYMJOU-JGCVMEKNSA-N 424.578 2.564 0 1 HFAF endogenous,in-man COc1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2n1 587002374 KNHYYYHIBIUOHZ-UHFFFAOYSA-N 403.236 2.697 0 1 HFAF COC(=O)C[C@]1(C(C)(OC)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587798405 ZWCJENZUDZJAEV-BTDLBPIBSA-N 404.276 2.890 0 1 HFAF CCN(CC)c1nc(-n2[nH]c(-c3ccccn3)nc2=N)c2cc(OC)c(OC)cc2n1 653687452 LLSUWBWLVPISFG-UHFFFAOYSA-N 420.477 2.548 0 1 HFAF O=C(c1cc2n(n1)[C@@H](O)CN(Cc1ccc(Cl)c(Cl)c1)C2=O)N1CCCCC1 1772612218 UOVBHNPHLNGUPI-KRWDZBQOSA-N 423.300 2.963 0 1 HFAF C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCCOC(F)F)c2cn1)c1ccccc1 1772621453 VZKVUENSUIDJBO-BDJLRTHQSA-N 421.404 2.820 0 1 HFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCC3)[C@H](O)[C@@H]2[C@@H]1C 2356317159 TWHLXRJLKWGXNJ-UXDCMILCSA-N 408.583 2.636 0 1 HFAF CC[C@H](O)C[C@@H]1CC[C@H](O)[C@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 2356407794 LCVDIZRTXONOQH-YRXIJJJESA-N 414.539 2.746 0 1 HFAF CC[C@]1(O)CCc2c(cc3c(O)c4c(cc3c2O)[C@@H](O)CCC4=O)[C@H]1C(=O)OC 2356775253 JQTIJUKVLLOBCZ-VPKVUBIPSA-N 400.427 2.605 0 1 HFAF O=S(=O)(O)[C@@H](CC=C[C@H](O)c1ccc(O)cc1)CCc1ccc(OCCO)cc1 2356829285 IWTIUZPWUKCFFV-SFTDATJTSA-N 422.499 2.632 0 1 HFAF Cc1ccc(SCC(=O)NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1C 3326310 HCBZHLZTWDZDAT-UHFFFAOYSA-N 406.529 2.602 0 3 HFAF O=C(CSc1cn(CC(=O)N2CCCC2)c2ccccc12)NC[C@@H]1CCCO1 6867188 BAONADNHWCHVAR-INIZCTEOSA-N 401.532 2.651 0 3 HFAF CC(C)c1nc(CNC(=O)[C@H]2CCC(=O)N(CCc3ccc(Cl)cc3)C2)no1 12718496 IRJWGPJDOCYKGE-HNNXBMFYSA-N 404.898 2.944 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2cc3ccccc3s2)C1 61896113 XGROAUYBFIELRZ-LJQANCHMSA-N 406.529 2.752 0 3 HFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2 61922703 TVGOSNOHOGGIBP-QYWGDWMGSA-N 413.518 2.539 0 3 HFAF N[C@H](Cc1ccccc1)C(=O)N[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 13455389 OSAJXCHDZBNJAK-BMFZPTHFSA-N 408.285 2.990 0 1 HFAF CC1CCN(c2nc3ccc(C(=O)NCCCN4CCOCC4)cc3s2)CC1 20414992 ZCRKWWDNSXUVPF-UHFFFAOYSA-N 402.564 2.985 0 1 HFAF COc1cc(C(=O)NC[C@H]2CCN(Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C 28461707 ZEQSSGQUMZSEAT-QGZVFWFLSA-N 412.486 2.993 0 1 HFAF CCOC(=O)N1CC[C@@H]2c3c(nc(-c4ccc5c(c4)OCCO5)[nH]c3=O)S[C@H]2C1 28523287 SWEFGEYTCNKVOX-WFASDCNBSA-N 415.471 2.628 0 1 HFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 39010840 QTCXQSRJJUQKPC-LBPRGKRZSA-N 403.454 2.618 0 1 HFAF Cc1c(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 45392550 AHWLKLHCHKGPAS-BQYQJAHWSA-N 406.438 2.875 0 1 HFAF CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc4c(c3)OCO4)c2C1)c1ccccc1 53243072 DSAJRBGZRCUXMU-IBGZPJMESA-N 420.425 2.621 0 1 HFAF COC(=O)[C@@H]1C[C@@H](C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 64549109 GTWQOPBPISKHHC-LDDXJQNCSA-N 418.442 2.769 0 1 HFAF COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N3CCCC3)n2)cc1 82066889 XNZRMAOCQDPREB-UHFFFAOYSA-N 412.494 2.697 0 1 HFAF COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)cc(CO)c1O 84153869 NJSKZUXEYOTKJJ-ZYNNUQKQSA-N 418.442 2.691 0 1 HFAF biogenic,in-vitro CNC[C@@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95834557 XUYFXIIDSZXKSN-YRNRMSPPSA-N 417.550 2.645 0 1 HFAF CC[C@H](CC(=O)O)n1c(=O)c2cnccc2n(Cc2cn(C)c3cccc(C)c23)c1=O 96170051 PZIGKIJXPBSOPC-MRXNPFEDSA-N 420.469 2.832 0 1 HFAF C[C@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccncc4)nc3n2)C[C@@H](C)O1 139442634 MHWLRDRALGURGZ-YESZJQIVSA-N 420.517 2.926 0 1 HFAF CCOC(=O)N[C@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 145739621 HUMWJVYQPDVTEX-SFHVURJKSA-N 418.501 2.953 0 1 HFAF NC(=O)c1cc([C@H](O)CO)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1 146439864 FTOPRIOMSYEWDL-MRXNPFEDSA-N 403.797 2.853 0 1 HFAF CCN1CCN(C[C@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 223993869 RTZXZPYPZTXIRT-FQEVSTJZSA-N 423.485 2.706 0 1 HFAF Nc1cnc(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)cn1 224751698 IEHPEPGTLSMJKN-UHFFFAOYSA-N 422.445 2.737 0 1 HFAF Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12 299841175 YJYLZSGARIAXJK-UHFFFAOYSA-N 423.477 2.681 0 1 HFAF CCOC(=O)c1cc(Br)c2[nH]c(CNC(=O)c3cscn3)nc2c1 587027908 JDFCLDRZLDJBJO-UHFFFAOYSA-N 409.265 2.889 0 1 HFAF Oc1nc(O)c2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2n1 587157907 OYJVKYRLAWMLLQ-UHFFFAOYSA-N 421.186 2.501 0 1 HFAF Nc1ccccc1[C@@]1(C[C@@H](N)C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576465 ORZIPOLCHMQMBX-ZDWFVDTJSA-N 420.421 2.634 0 1 HFAF O=C1C[C@@]2(NC3(CC3)Cc3ccc(Br)cc32)[C@@H](C2CCOCC2)CN1 961747147 GPNWTJGSYVYHKE-XLIONFOSSA-N 405.336 2.885 0 1 HFAF O=C(NCc1ncccc1F)c1csc(CNCCc2nc3ccccc3[nH]2)n1 1857541103 UPPPSESFEXNWEA-UHFFFAOYSA-N 410.478 2.816 0 1 HFAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN1CCCC1=O 4050539 CKFLXKNXCGNXBN-FYYLOGMGSA-N 421.497 2.916 0 1 HFAF N[C@@H](C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1)c1ccccc1 13444814 PIIKAHNRVYTSPK-HSZRJFAPSA-N 421.541 2.892 0 1 HFAF COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)Cc2ccccc2)C3)cc1C 13446734 IJPIGRBQCYRUCV-NRFANRHFSA-N 419.481 2.829 0 1 HFAF C/C=C1\CN2CC[C@]34C(=Nc5ccc(OC)cc53)[C@@H]2C[C@@H]1[C@]4(COC(C)=O)C(=O)OC 14415863 UPPMLIZCEVCCQA-AIVKNUPOSA-N 424.497 2.796 0 1 HFAF O=C(CC[C@]1(Cc2cccs2)CCC(=O)N1)NC[C@H]1COc2ccccc2O1 14957305 JRTMNEAWBULDHD-YCRPNKLZSA-N 400.500 2.676 0 1 HFAF CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CC[C@@H](O)C[C@@H]3N)nc21 28756006 RXGQFYCBXVUJTL-QLFBSQMISA-N 401.902 2.896 0 1 HFAF Cc1cc(=O)n(C(=O)c2ccccc2)c(=O)n1[C@H]1C=C[C@@H](OC(=O)c2ccccc2)C1 103300247 QBGKCZFPOUZZKD-VQTJNVASSA-N 416.433 2.734 0 1 HFAF CCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(C)C3CCCCC3)ncn2)cc1 143642305 LYZULORXTSNSIM-UHFFFAOYSA-N 417.535 2.796 0 1 HFAF CC(C)(C)CCN1C(=O)[C@@H](C2=Nc3ccccc3S(=O)(=O)N2)C(=O)[C@@H]1C(C)(C)C 169719337 DZISHBFBPYKEHX-NVXWUHKLSA-N 419.547 2.887 0 1 HFAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C[C@@H](O)C(=O)O)C2=O)cc1 220655142 NTJRIUOHZOAHAM-GOSISDBHSA-N 401.459 2.646 0 1 HFAF Cc1[nH]c(/C=C2\C(=O)Nc3ncc(Cl)cc32)c(C)c1C(=O)NCCN1CCCC1 473248690 PXFKWNVTQWFOGI-YBEGLDIGSA-N 413.909 2.998 0 1 HFAF COc1cc2c3c(c1)O[C@@](C(N)=O)(c1c(C)nn(-c4ccccc4)c1C)[C@@H](C2)C3=O 587430421 FGLMVXUOVFVTFO-GAJHUEQPSA-N 403.438 2.626 0 1 HFAF CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(N)=O)cc4)s3)ncn2)CC1 1857584519 PZZCJDTUMFTZFJ-UHFFFAOYSA-N 424.534 2.976 0 1 HFAF Cc1c(C(=O)N2CCCCC2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12 2477411 FSKNJNXDAHXTFK-AWEZNQCLSA-N 416.547 2.794 0 1 HFAF Cc1ccc(CN2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C(=O)C2=O)cc1 8608458 QQQLOXHDIQPIQV-UHFFFAOYSA-N 401.507 2.565 0 1 HFAF C[C@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O 13367774 RUBLIKRGQGISNL-HKQXWODYSA-N 401.503 2.513 0 1 HFAF COc1ccccc1N1CCN(CCC(=O)Nc2ccccc2C(=O)N(C)C)CC1 13764514 IUHSDXDFPGLZMT-UHFFFAOYSA-N 410.518 2.548 0 1 HFAF CCSCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O 45349536 LNGBTXFYJKVSRF-UHFFFAOYSA-N 416.528 2.933 0 1 HFAF O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)nc1 64479710 HXJRXKJXOVRJBA-UHFFFAOYSA-N 417.296 2.876 0 1 HFAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NCCCO 72176250 FJSRYIOGYAKWJT-GOSISDBHSA-N 409.313 2.762 0 1 HFAF CCc1nc(C(=O)N(C)CC(=O)NC2CCN(Cc3ccccc3)CC2)cs1 82073925 YCSAIPLFTFDBGV-UHFFFAOYSA-N 400.548 2.558 0 1 HFAF Cc1cnc(NOCC2CC2)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 89469315 PYSWSRZAGYQOQY-LJQANCHMSA-N 407.474 2.574 0 1 HFAF Cc1cccc2cc(Cn3cnc4c(N)ncnc43)c(N(C)C[C@H]3CCCN3C)nc12 95564546 VFXTZCPBDJHFLR-GOSISDBHSA-N 416.533 2.844 0 1 HFAF O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1F 95894461 HFBOTIIWWIZTDR-VJBWXMMDSA-N 410.489 2.928 0 1 HFAF CCc1ccc(-n2cncc2-c2nn(C)c3ncnc(N4CC[C@@H](N(C)C)C4)c23)cc1 144048567 WGEDBIQFFXBVEU-GOSISDBHSA-N 416.533 2.919 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CNC(=O)CCC(=O)O)(c1ccccc1F)O2 587385869 QUDMKZJENZZBOF-NRFANRHFSA-N 400.406 2.558 0 1 HFAF CCOC(=O)[C@H](C)[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599573 XZAQHFGEWKDYOH-OIAISFKWSA-N 414.410 2.855 0 1 HFAF CCOC(=O)C[C@H](C(C)=O)[C@@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983826 ZXFPKWOTWALRFY-SBOFIZKASA-N 403.809 2.591 0 1 HFAF O=C([C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O)N1CCCC1 1772651385 HYSRWDRIBBZIQR-QGZVFWFLSA-N 400.862 2.941 0 1 HFAF CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@@]2(C)C(=O)CCC(C)(C)[C@@]12O 2356648967 VNHUSIPNEGYFJQ-SMSXQXEJSA-N 400.471 2.813 0 1 HFAF C[C@@H]1CC[C@H](O)C=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1 2356716126 CVFXTHLJDCCOQN-CCSDVLNMSA-N 418.530 2.663 0 1 HFAF CSCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12 2356867455 WRYJBSGACXCXQR-TZIWHRDSSA-N 421.522 2.871 0 1 HFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CCc2cccs2)c1 61895455 WRAPJRGLYFUPSD-LJQANCHMSA-N 424.519 2.624 0 3 HFAF O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 4845943 VZJGNOPVKAXTPB-YHINDDMVSA-N 402.494 2.945 0 1 HFAF COc1cccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)c1 13472330 AQNRHHRYYOZUOC-UHFFFAOYSA-N 404.390 2.924 0 1 HFAF c1ccc(CCNc2nc(-c3cccc4[nH]ncc34)cc(N3CCOCC3)n2)nc1 66258306 UWVHEQXLEZAQLR-UHFFFAOYSA-N 401.474 2.906 0 1 HFAF FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CC5(CCNCC5)C4)nc32)c1 73293330 CNEPLHLPLGXISY-UHFFFAOYSA-N 404.396 2.904 0 1 HFAF CCOC(=O)[C@]1(C(F)(F)F)Nc2ccnn2C(N)=C1P(=O)(OCC)OCC 82053321 XBMJVLRLSCLWCJ-CYBMUJFWSA-N 412.305 2.524 0 1 HFAF O=C(NCc1ccc(C(=O)N2CCCNCC2)cc1)c1coc(-c2cccs2)n1 82081844 WZWHTBXRXCAOPN-UHFFFAOYSA-N 410.499 2.769 0 1 HFAF CC(C)(C)OC(=O)N1CCC(OCCNc2ccc3c(c2)CCS3(=O)=O)CC1 84689913 UQDCHPHIQDUAQH-UHFFFAOYSA-N 410.536 2.844 0 1 HFAF OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4cccs4)ncnc32)[C@H](O)[C@@H]1O 95559191 WOZZEQARMUYNPL-MYFFOXHASA-N 417.874 2.578 0 1 HFAF O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@H]1c2cn[nH]c2-c2sccc21 103300409 UCRBGZUVRRBNEM-LJQANCHMSA-N 411.506 2.614 0 1 HFAF C/C(=C\c1ccc(Cl)cc1)S(=O)(=O)Nc1cc(F)ccc1S(N)(=O)=O 143823016 TWKSLVDUWUDLGR-CSKARUKUSA-N 404.872 2.929 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1c2cnn1C 587760719 QCOMQDURXSIEIJ-YYSFKGJASA-N 421.270 2.518 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587771813 DBXZYZUARVLHFN-WYRIXSBYSA-N 421.266 2.893 0 1 HFAF CN1C(=O)[C@]2(N[C@@H]1N)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1 1772624815 TWHWYAHQBVYGMP-UKILVPOCSA-N 419.525 2.685 0 1 HFAF O=C(NCCCn1ccnc1)C1=CNN2C1=N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 104013328 FXBSDPWBHZJIOR-DLBZAZTESA-N 418.423 2.568 0 3 HFAF COc1cc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 6403498 OUQIFCPMCIGCQV-PDSMFRHLSA-N 414.410 2.624 0 1 HFAF COC(=O)[C@@H](Cc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 6931395 JUGNIVKPCKWALS-DVECYGJZSA-N 417.465 2.988 0 1 HFAF biogenic CCO[C@@H](Cc1ccc(OCCN2C(=O)COc3ccsc32)c(OC)c1)C(=O)O 12358232 ZCMNCPFVSPVWQZ-KRWDZBQOSA-N 421.471 2.593 0 1 HFAF COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(=O)c1ccc(N(C)C)cc1 12490111 ZXSVSSIIEGPESH-NRFANRHFSA-N 418.497 2.738 0 1 HFAF biogenic S=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCCC1)Nc1ccc(-n2cccn2)cc1 43526994 IWDHIAQPCGINPU-XQBPLPMBSA-N 424.618 2.965 0 1 HFAF biogenic CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(C2CCCC2)CC1 49784846 NLABRTQYIRNDPI-FCHUYYIVSA-N 417.525 2.671 0 1 HFAF Nc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1 66074683 LICCCQJZOPRJSR-UHFFFAOYSA-N 400.446 2.644 0 1 HFAF Nc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 72126968 VHGVJRKXPFVSGB-UHFFFAOYSA-N 400.385 2.945 0 1 HFAF O=C1[C@@H]2[C@@H](C(=O)N1OCCCN1CCN(c3ccccc3Cl)CC1)[C@H]1C=C[C@H]2C1 101026164 ZWMSFNHMNBRVKZ-FVCZOJIISA-N 415.921 2.591 0 1 HFAF O=C(c1c(F)ccc(NS(=O)(=O)CC(F)(F)F)c1F)c1c[nH]c2ncncc12 113488383 GWIUFOLAUQBTGT-UHFFFAOYSA-N 420.319 2.771 0 1 HFAF CSc1ccc2c(c1)c(C(=O)O)c(-c1ccccc1)n2C1=NNC(=S)N[C@H]1N 169346685 NSLKOAWJJRTOGP-MRXNPFEDSA-N 411.512 2.653 0 1 HFAF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=S)c2ccccc2)[C@@H]1O 254145293 LSOPCVDIXDXVAS-UPQMVPBKSA-N 402.468 2.594 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 586965532 QOXZAQYWQSAGLA-UHFFFAOYSA-N 422.518 2.905 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(F)cc(C(=O)O)c2[nH]1 586965883 ZYPFOMQDZUJPOH-UHFFFAOYSA-N 415.454 2.857 0 1 HFAF O=c1cccc(-c2nc3c(O)nc(S)nc3[nH]2)n1CCOc1ccccc1Cl 587063976 HHZAWQCHRSOHAO-UHFFFAOYSA-N 415.862 2.908 0 1 HFAF COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437259 YVDRHAINFPIKPT-ZCCHDVMBSA-N 417.458 2.754 0 1 HFAF Nc1ccc([C@]2(CCCO)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962641554 XXWXNTBMCWWTEV-BEFAXECRSA-N 410.392 2.782 0 1 HFAF COc1ccc2c(c1OC)[C@@](C)(c1ccn(C)n1)N(C(=O)c1ccccc1N)CC2 963156120 OFIHQKCLARLCGN-HSZRJFAPSA-N 406.486 2.982 0 1 HFAF O=C([C@@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O)N1CCCC1 1772582762 HYSRWDRIBBZIQR-KRWDZBQOSA-N 400.862 2.941 0 1 HFAF CCn1c2c(c(=O)n(Cc3ccc(OC)cc3)c1=O)CN(Cc1ccccc1)CC2 1857565438 CEXLNAZBIFQMLY-UHFFFAOYSA-N 405.498 2.645 0 1 HFAF CN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1 1857576953 CEQATFCHHAGXRX-UHFFFAOYSA-N 408.502 2.927 0 1 HFAF COCCNC(=O)c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccnc2)=NO1 12476822 NEXWIMCGOJVVCA-SFHVURJKSA-N 405.458 2.515 0 3 HFAF O=C(Nc1ccc(F)cc1)[C@H](c1ccncc1)N1CCN(C(=O)c2ccco2)CC1 199247589 YCTHDWAEZWHMJA-FQEVSTJZSA-N 408.433 2.952 0 3 HFAF COc1ccc(OCCNC(=O)C(C)(C)n2cc(-c3cccc(OC)n3)cn2)cc1 205217854 VBBKKULPRWWMAU-UHFFFAOYSA-N 410.474 2.893 0 3 HFAF CN(C(=O)Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)C1CCCCC1 2688081 WKKLYWWRMMRJHY-MSOLQXFVSA-N 421.588 2.701 0 1 HFAF CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 13473306 BAEJBRCYKACTAA-WGUOAFTMSA-N 414.502 2.866 0 1 HFAF COc1ccc(CC(=O)N2CCC3(CC2)N=C(c2ccc(Cl)cc2)C(=O)N3)cc1 20556468 DKWFEMDKPSPXEO-UHFFFAOYSA-N 411.889 2.829 0 1 HFAF CCC(=O)N1CCN(Cc2ccccc2)[C@@H](C(=O)Oc2c(OC)cccc2OC)C1 26146008 ALRQLTUMYYZXJU-GOSISDBHSA-N 412.486 2.732 0 1 HFAF N[C@@H](C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1 28891656 RTOURUVDFOKSFN-GOSISDBHSA-N 414.307 2.674 0 1 HFAF CO[C@@](C(=O)O[C@@H](C)CC1=C[C@H](O)[C@@H](C)OC1=O)(c1ccccc1)C(F)(F)F 28973015 ZTGBVWKZUBPQIZ-ZQUVKOLYSA-N 402.365 2.645 0 1 HFAF CN1C(=O)N(C[C@H](COc2ccc(-c3ccccc3)cc2)N(O)C=O)C(=O)C1(C)C 29340518 RCBZDQNYDDBSAS-GOSISDBHSA-N 411.458 2.621 0 1 HFAF Cc1nnc(-c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)o1 38334559 UOVCACHIWZBDTK-HNNXBMFYSA-N 421.392 2.863 0 1 HFAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NC[C@@H](C)O)c2cc1OC 82129394 XHSBJQQZVYZQNK-KDOFPFPSSA-N 412.490 2.610 0 1 HFAF CCS(=O)(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636812 ONESOGQZRGICLO-KDURUIRLSA-N 421.607 2.770 0 1 HFAF Cc1[nH]ncc1S(=O)(=O)N(C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1 101403145 LAMNDLIMRMDCDY-RPVQJOFSSA-N 412.506 2.746 0 1 HFAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(-c3ccc(CO)o3)c2c1=O 115624791 YHTQOMZCJBKKGS-UHFFFAOYSA-N 418.453 2.584 0 1 HFAF C[C@H](C[C@@H](O)C(=O)O)[C@@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118925368 ALYJFBCWXLPJMU-OURYSSJNSA-N 424.578 2.564 0 1 HFAF O=C(NCCCOC1CCN(C(=O)c2cccnc2)CC1)N1Cc2ccccc2C1 167267636 OSGDQFBFZZQZNP-UHFFFAOYSA-N 408.502 2.818 0 1 HFAF CN(C)C(=O)COc1ccc(-c2csc3nc(=O)c(Cc4ccccc4)nn23)cc1 169341231 WEMRZWYAFRXXMA-UHFFFAOYSA-N 420.494 2.876 0 1 HFAF CCCCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@@H]1c1cc(OC)c(OC)cc1OC 169690541 IMJJUXZVLQAZPY-QZTJIDSGSA-N 402.451 2.959 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CC[C@@H]1OC1CN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587434536 AGZGJPMFNBSCNT-YHEJKZAPSA-N 401.459 2.980 0 1 HFAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435373 FXNZWUIGAMGJQC-DZKLMBRESA-N 417.458 2.611 0 1 HFAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)C(=O)Nc1c(F)cc(F)cc12 962718747 YVEPCFYQYRCGBM-SUMWQHHRSA-N 416.277 2.917 0 1 HFAF CN=c1ccc2c(N)c(C(=O)NCCc3ccc(C4CCNCC4)cc3)sc2[nH]1 1857588795 KXEGEIQMOFHRAW-UHFFFAOYSA-N 409.559 2.782 0 1 HFAF Cc1c(C(=O)N(C)Cc2ccc3ncccc3c2)cnn1-c1nc(O)c2c(n1)CCC2 1857608425 PXHCVRXRZRCFGY-UHFFFAOYSA-N 414.469 2.985 0 1 HFAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCSCC2)cc1 2356300772 RAZCTPDVCIYQFH-SFHLNBCPSA-N 416.591 2.770 0 1 HFAF CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@H](O)CCC[C@H](C)O 2356432241 UVABTQPHQCPDLH-LDQXTDLNSA-N 423.550 2.689 0 1 HFAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1 767991 PPZNLLMXWQTCFE-FPOVZHCZSA-N 413.905 2.880 0 1 HFAF C[C@@H](NC(=O)COC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)C12CC3CC(CC(C3)C1)C2 6051686 ILJIYSCFNJXAKN-YTSWYTRASA-N 420.575 2.705 0 1 HFAF COc1cc([C@H](O)[C@@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 14676585 UNWCWBJEKCTIML-KPOBHBOGSA-N 416.426 2.506 0 1 HFAF biogenic Cc1nnc(N2CCC[C@H](C(=O)N3CCOCC3)C2)c2nn(-c3ccccc3)c(C)c12 20564701 QGCGNBXAZLHSKP-SFHVURJKSA-N 420.517 2.508 0 1 HFAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)O 82084178 VQHSWPCJZHGNGD-KRWDZBQOSA-N 413.455 2.505 0 1 HFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C 95716861 BAHHXHYBMMJGFL-BXTJHSDWSA-N 401.482 2.669 0 1 HFAF Nc1nn(CC(=O)N2CCOCC2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 96934518 FBUCLTFRQSRPFS-UHFFFAOYSA-N 405.380 2.558 0 1 HFAF NC(=O)c1ccc(N[C@H]2CNC[C@@H]2c2cccc(C(F)(F)F)c2)c2cncnc12 143719137 SFFJZCPGYSFVNX-PBHICJAKSA-N 401.392 2.915 0 1 HFAF Cc1coc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)n1 168272710 YFCKCGZHHOTZMS-FCGDIQPGSA-N 412.534 2.742 0 1 HFAF Cn1nccc1CS(=O)(=O)Cc1nc2cc(Cl)cc(Br)c2[nH]1 586922722 YVQAUHLZAOFJDZ-UHFFFAOYSA-N 403.689 2.827 0 1 HFAF COC(=O)[C@H](C(F)(F)F)[C@]1(C)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634205 MLAJVLYRWLVAPI-YLGCSUCGSA-N 415.286 2.751 0 1 HFAF O=Cc1cc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc(C=O)c1O 962665909 LNMRJOFIEGJQPY-CVDCTZTESA-N 404.422 2.753 0 1 HFAF NCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1 1857621402 LNSAHDWBVOGEPC-UHFFFAOYSA-N 416.909 2.620 0 1 HFAF COC(=O)Cc1ccc(OC[C@H](O)CN2CCN(c3ccc(C)cc3C)CC2)cc1 1857639032 DPOHBNKATBQYBQ-OAQYLSRUSA-N 412.530 2.581 0 1 HFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@@H](CO)[C@H]2Cc2ccnc(-c3ccccc3)n2)cc1 2356288968 NKXDZKQXSLQPAD-QPXUXIHVSA-N 419.525 2.842 0 1 HFAF COc1ccccc1CN1C[C@H](C(=O)NCc2nc3ccccc3n2C)CCC1=O 12447591 XQUTVZRJYJXOID-QGZVFWFLSA-N 406.486 2.637 0 3 HFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCN1CCOCC1 4151961 VAIIDIOSIGVQPS-FYYLOGMGSA-N 423.513 2.626 0 1 HFAF Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 5981088 VLURKHBTSLQPKN-IKQBCHRTSA-N 423.517 2.950 0 1 HFAF COC/C=C1/CN2[C@H]3C[C@@]45C(=Nc6c(OC)cc(OC)c(OC)c64)OC[C@H]3[C@H]1C[C@H]25 15252302 RIMDDIPKIZTBHU-ULLMPGDSSA-N 412.486 2.689 0 1 HFAF Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2)c1 49055295 IRAITVAESBBILD-BEFAXECRSA-N 408.468 2.640 0 1 HFAF in-vitro C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccco1 82141885 QVPXFXDRMMEVJC-HLLBOEOZSA-N 411.506 2.747 0 1 HFAF O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NC[C@H]1CCCO1 95556493 YDALGPHHOMGOGC-RTWAWAEBSA-N 418.497 2.755 0 1 HFAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4cc(F)cc(F)c4)C(=O)[C@H]3[C@H]3CCCN23)cc1 136044780 WSDAGHKDWHBZQC-FYQPLNBISA-N 424.451 2.569 0 1 HFAF Cn1cncc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1 150102316 RQILRUHUVGWBAL-IBGZPJMESA-N 401.474 2.941 0 1 HFAF Cc1c(F)ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc12 587184570 CNDABZDCVFVKLZ-UHFFFAOYSA-N 400.151 2.563 0 1 HFAF COC(=O)c1cc2nc(CCOCCOCCN)[nH]c2c(F)c1Nc1ccccc1 587245656 CBTRIRPCTUJVKJ-UHFFFAOYSA-N 416.453 2.767 0 1 HFAF Oc1ccc(N2CCN(C[C@@H](O)COc3ccc(O)c4ccccc34)CC2)c(O)c1 1857569740 LVXYMPRZTXTBDS-QGZVFWFLSA-N 410.470 2.519 0 1 HFAF CC(C)(C)CCN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(COc2ccccc2)n1 2356339366 JNQMGNUNFNWSLT-MBDNFAEBSA-N 413.562 2.982 0 1 HFAF COc1ccc2c(c1OC)C(=O)OC2=Cc1c(CCN(C)C)cc2c(c1O)OCO2 2356647961 JUQYFQUYIWWESV-UHFFFAOYSA-N 413.426 2.911 0 1 HFAF CC(=O)c1ccc(N2CCN(C(=O)c3ccc(NC(=O)[C@@H]4CCCO4)cc3)CC2)cc1 4057448 MSHPIEADWLBKFT-QFIPXVFZSA-N 421.497 2.969 0 3 HFAF COc1cc(Cc2nc3c(N)nc(F)nc3n2CCOC(C)C)cc(OC)c1OC 13839138 BYANVKBPICPBQN-UHFFFAOYSA-N 419.457 2.589 0 1 HFAF N[C@H]1CCN(c2nc3c(c(-c4ccccc4)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 27617119 JZIBXFNQTQFMOQ-ZDUSSCGKSA-N 408.433 2.773 0 1 HFAF CCCCn1c(=O)c2c(nc(C)n2S(=O)(=O)c2ccccc2)n(CCCC)c1=O 28242337 SKIUTDYNOUBBNV-UHFFFAOYSA-N 418.519 2.505 0 1 HFAF O=c1c2ccccc2n(Cc2nc3ccccc3n2CCCCO)c(=O)n1C1CC1 28824468 CRJZHSWEJWJGRT-UHFFFAOYSA-N 404.470 2.669 0 1 HFAF CC[C@H](C)[C@@H](N)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1 29211882 KPTOIJVYPGCLGZ-MGPUTAFESA-N 403.958 2.818 0 1 HFAF CCOC(=O)/C=C/c1cc(CN(CC(=O)OCC)Cc2ccccc2)cc(C(N)=O)c1 29412927 BWJUYOKJHKEVGO-ZHACJKMWSA-N 424.497 2.927 0 1 HFAF CCN[C@@H](C)[C@@H]1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 38838116 ZZMSEZKNADCUDR-NWDGAFQWSA-N 402.470 2.580 0 1 HFAF COC(=O)c1nc(Sc2ccc3ccccc3c2)n(COCCOC(C)=O)n1 49034497 RUQVOGWVICLBNZ-UHFFFAOYSA-N 401.444 2.906 0 1 HFAF CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2NC1=O 96269448 CNYIDMCVOYTEIU-SFHVURJKSA-N 407.879 2.991 0 1 HFAF CC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 100846867 LTYWMKGKBAIXHF-NSHDSACASA-N 417.462 2.917 0 1 HFAF CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Br)cc1 103629763 WOKIUDUNPOPZHB-KAECEXQPSA-N 420.263 2.500 0 1 HFAF Cc1nc(N2CC(c3nc4ccccc4n3CCF)C2)cc(-n2nc(C)nc2C)n1 143130436 AQXWGWMGWNWVFB-UHFFFAOYSA-N 406.469 2.906 0 1 HFAF COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2F)nc1 226072423 UIOZLTMFHBMGQX-UYJYQFFCSA-N 406.364 2.519 0 1 HFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2cc3ccccc3o2)cs1 299886785 XTPSZYRKHKIVJT-UXLLHSPISA-N 413.499 2.791 0 1 HFAF Cc1cccc(OC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2nc(C)ccc2-n2nccn2)n1 473180465 SWVFEAKNBGZQOW-KZNAEPCWSA-N 404.474 2.746 0 1 HFAF CNC(=O)c1ccc2[nH]c(=Nc3ccc(O)cc3)c(=Nc3ccc(O)cc3)[nH]c2c1 474607080 JAHADPZDJVEQRP-UHFFFAOYSA-N 401.426 2.732 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(OC(C)C)cc3[nH]2)[C@H](C)O)cc1 586936199 OHFUGPGRABNQJV-DJJJIMSYSA-N 419.503 2.759 0 1 HFAF CC(=O)N[C@@H](Cc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)c1ccc(Br)cc1 586984590 HFBHRCUYCASGKV-JTQLQIEISA-N 409.675 2.553 0 1 HFAF COC(=O)[C@H]1Cc2nc3ccc(O)c4c3c(c2[C@@H]1C(=O)OC)-c1ccccc1C4=O 586993727 ZQUGXODVMMZFEZ-YVEFUNNKSA-N 403.390 2.754 0 1 HFAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@H]5OC(C)=O)N3[C@H]1OC(C)=O 2356698641 GSRQQKLTXCUIFV-GPTZNILVSA-N 410.514 2.696 0 1 HFAF O=C(CSc1nnc(CNC(=O)c2ccco2)o1)Nc1nc2ccccc2s1 9277356 LZNGQHLOVFEYFL-UHFFFAOYSA-N 415.456 2.933 0 3 HFAF Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CCCc3ccccc32)C1 250996228 VDHLGSOWCVRUEJ-HKUYNNGSSA-N 416.547 2.621 0 3 HFAF aggregator COC(=O)c1c(CC(=O)OC(C)C)cc2n(c1=O)Cc1c-2nc2ccccc2c1OC 12999120 RZHXKAXOFKJLPS-UHFFFAOYSA-N 422.437 2.715 0 1 HFAF CN1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)[C@@H](c2ccccc2)C1 13860399 IAPWULQKEDSAGP-XMMPIXPASA-N 406.574 2.756 0 1 HFAF COc1cc2c(cc1OC)[C@@]13OC[C@@H](c4c(ccc(OC)c4OC)[C@]1(C)O)N3CC2 14711402 SZBJWBLXAUFAPL-IRBZQWRBSA-N 413.470 2.725 0 1 HFAF biogenic N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1 14963245 RGVVHQNJKUNSFQ-WDZFZDKYSA-N 417.390 2.751 0 1 HFAF in-vivo Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(F)c2)O1 28974430 QDHMZMNQVWKHMU-HJFSHJIFSA-N 407.342 2.893 0 1 HFAF CC[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1cc[nH]n1 64559538 VKQOQWWJCCFELL-SNVBAGLBSA-N 402.760 2.798 0 1 HFAF COCCNC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1 66080526 NBYFIQFHIVEFKV-UHFFFAOYSA-N 419.529 2.872 0 1 HFAF O=C(NCc1ccco1)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085112 PWAWNSCFNXSWGA-INIZCTEOSA-N 409.398 2.584 0 1 HFAF CCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccccc3OC)cc1)[C@H](CO)N2C(C)=O 95796610 KZRZKNFRJHUJFY-NZQKXSOJSA-N 408.498 2.660 0 1 HFAF C#CCN(Cc1ccc(F)cc1F)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140409095 YYEDVKBYBCMIBM-OAQYLSRUSA-N 418.394 2.858 0 1 HFAF O=C(O)c1cc(=O)c2cc3c(c(Br)c2[nH]1)-c1ccccc1S3(=O)=O 169319970 FEZFFCGFDQYRAL-UHFFFAOYSA-N 406.213 2.802 0 1 HFAF CN(C)C(=O)c1ccc(F)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701904 JBOQHOUAWVICDH-UHFFFAOYSA-N 421.436 2.981 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1C[C@H]2CN(c3nccc(-c4ccccc4)n3)[C@H]2C1 198574000 UIAYSTIWMICWGB-AVRDEDQJSA-N 423.480 2.685 0 1 HFAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F 200332145 YCNZDZZTLLGBPM-FPFWAFECSA-N 400.389 2.994 0 1 HFAF Cc1cc([C@@H](C)Nc2cccc(C(=O)O)c2)c2nc(N3CCOCC3)cc(=O)n2c1 299835495 WTQMKBLUNYCUPV-OAHLLOKOSA-N 408.458 2.711 0 1 HFAF Cc1cc(CC(C)(C)O)cc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(N)=O)n1 299860960 KCBDSUFULWMYMV-DLBZAZTESA-N 412.538 2.623 0 1 HFAF CNS(=O)(=O)N1CCC(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)CC1 586955373 WPSIGMPWRDLKKJ-UHFFFAOYSA-N 412.821 2.759 0 1 HFAF CCOC(=O)c1scnc1[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962976665 NSQCCXAECBELCW-BXKDBHETSA-N 402.806 2.940 0 1 HFAF CC[C@@]1(c2ccc(C)[n+]([O-])c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963144764 MHDMTCUTYWIUQN-MGPUTAFESA-N 419.503 2.985 0 1 HFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cnc(CF)cn3)cs2)CO1 1772645688 CBLCZFAAVKWPBF-YMNVWFMLSA-N 422.511 2.546 0 1 HFAF CN(C)CCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(=N)[nH]3)c2)cn1 1857572178 KXKXMYNKIGEJRT-UHFFFAOYSA-N 401.854 2.995 0 1 HFAF COc1ccc([C@@H]2c3c(cc(OC)c(OC)c3OC)C=C(CO)[C@@H]2CO)cc1OC 14585182 JYHDDVRSLXGQAB-JXFKEZNVSA-N 416.470 2.859 0 1 HFAF biogenic N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cccc(C(F)(F)F)c1 28820781 WIBXQLBDNOZKNR-GFCCVEGCSA-N 421.345 2.618 0 1 HFAF CS(=O)(=O)c1ccccc1CNC(=O)c1ccc(OCCC(F)(F)F)nc1 45245551 BLBITWPVKJBPFA-UHFFFAOYSA-N 402.394 2.746 0 1 HFAF O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1SCCN1S(=O)(=O)c1ccc(F)cc1 66259094 MWBKBICPSHSSKR-IJLDSOGASA-N 424.563 2.830 0 1 HFAF NCCCN(CCCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 73162535 TZCUVQHTSAIQRA-UHFFFAOYSA-N 401.576 2.865 0 1 HFAF Cc1ccc(CN2CC(=O)N3[C@H](CO)[C@H](c4ccc(Br)cc4)[C@@H]3C2)cc1 95866928 DVENCZWMURGYSR-QKNQBKEWSA-N 415.331 2.929 0 1 HFAF C[C@H]1CN(C(=O)c2cc3ccccc3o2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 96921533 OIMRUVVSIWFMHE-AWEZNQCLSA-N 424.482 2.844 0 1 HFAF CN1C(=O)CN(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)[C@@H]1C(C)(C)C 146177280 VVWIOYCPQRCGBQ-LJQANCHMSA-N 422.476 2.612 0 1 HFAF O=C(O)CCNC(=O)c1ncc2cc(NC(=O)Nc3ccc(F)cc3)ccc2c1O 146683861 XTAFVBZBDXUFHD-UHFFFAOYSA-N 412.377 2.928 0 1 HFAF CC(=O)N(C)[C@@H]1CCN(C(=O)Nc2ccc(N3CC[C@@H](N4CCC[C@@H]4C)C3)cc2)C1 169299907 QIACIVDGXFNLRA-MTNREXPMSA-N 413.566 2.834 0 1 HFAF C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1ccccc1OC(F)(F)F 219122031 JHWIYARTNGZKEQ-NSHDSACASA-N 404.352 2.678 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1 586931663 IIZOGRPHRIKIGD-UHFFFAOYSA-N 403.357 2.949 0 1 HFAF NS(=O)(=O)c1cccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12 587002019 IBEYLAYVVUCZHU-UHFFFAOYSA-N 420.292 2.565 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccnc(Cl)c3[nH]2)c1 587229885 DBFJLOQNWPLYLJ-UHFFFAOYSA-N 401.854 2.559 0 1 HFAF C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962763322 KCYKMZDSFRXPBR-IRMIRLBCSA-N 408.470 2.570 0 1 HFAF O=C(NC[C@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1)c1ccc2c(c1)OCO2 12711196 VPPYCNVJHYKVKN-QGZVFWFLSA-N 410.470 2.829 0 3 HFAF CCOc1ccc2nc(NC(=O)CCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)sc2c1 4564600 TWAFMDVQHSGGHE-CMKMFDCUSA-N 411.483 2.831 0 1 HFAF O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Oc2ccc(Cl)cc2)c1 13605699 LRDUZACRMJFWBM-UHFFFAOYSA-N 402.834 2.540 0 1 HFAF CC[C@@H]1CN(C(=O)N2CCOCC2)CC[C@@H]1CC(=O)NCc1ccccc1OC 25429400 IETOUBYBANEGCF-QZTJIDSGSA-N 403.523 2.502 0 1 HFAF biogenic COC(=O)C/C=C/CCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 27624045 MIULEYHYQPDAKZ-LGWGJWKOSA-N 404.503 2.630 0 1 HFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C)c4)c3)nc2n(CCC)c1=O 35817178 ZGEGHWWAMJAODB-UHFFFAOYSA-N 406.490 2.927 0 1 HFAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1 95677799 PGYGWAGYUXBZHY-HSALFYBXSA-N 419.497 2.718 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)NC[C@@H]1C 95688386 OTDLGAQSEPTCMV-AUSJPIAWSA-N 403.523 2.519 0 1 HFAF O=C(Cc1ccccc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO 95795764 WKNRSKCRZLYZPQ-MVERNJQCSA-N 416.521 2.994 0 1 HFAF O=c1c([C@H]2Nc3ccccc3S(=O)(=O)N2)coc2ccc(Br)cc12 96273805 HIXBINVVCDSEHM-INIZCTEOSA-N 407.245 2.958 0 1 HFAF O=C(Nc1ccccc1O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101420900 FPRLUTAEWMBMGQ-VDBJYJQWSA-N 402.450 2.749 0 1 HFAF Cc1oc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N(C)C2CC2)cnn1C 144086660 SDWRUYCVONHQGM-UHFFFAOYSA-N 407.474 2.590 0 1 HFAF N#Cc1ccc(-n2nc(C3CCNCC3)cc2NC(=O)c2cnn3cccnc23)cc1 203727317 SDHJELKSLIZZJE-UHFFFAOYSA-N 412.457 2.506 0 1 HFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cc4ccccc4)cc32)[C@@H](CO)CN1 205476097 LSIQHHOTKJVTGR-WIYYLYMNSA-N 407.558 2.556 0 1 HFAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587245332 UNIAIIFOQIRSQE-UHFFFAOYSA-N 400.402 2.678 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C[C@]13CCNC3)O2 587397453 ATGFFPSTQWGERL-YADHBBJMSA-N 401.507 2.902 0 1 HFAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435378 FXNZWUIGAMGJQC-ZIACGZRISA-N 417.458 2.611 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)N3CCCC3=C2C(=O)O)N1 587791740 MVVRSPCJRADVSV-YYSFKGJASA-N 409.255 2.683 0 1 HFAF Cc1ccc2cccc(OS(=O)(=O)CCCCNC(=O)[C@@H](N)CC(C)C)c2n1 653786505 GWNDMMDDPIPSRP-KRWDZBQOSA-N 407.536 2.522 0 1 HFAF CCOC(OCC)C(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962970339 RUPDBAFIWWULBY-SGTLLEGYSA-N 405.825 2.791 0 1 HFAF NC[C@@H]1OB(O)c2c(Oc3ccc(Br)cc3)ccc(Br)c21 1772574092 BXJGIGKXDNNHJN-LBPRGKRZSA-N 412.874 2.721 0 1 HFAF O=C(NCc1ccccn1)c1csc(CCNCCc2nc3ccccc3[nH]2)n1 1857563215 HARSVADDKGYXBR-UHFFFAOYSA-N 406.515 2.719 0 1 HFAF O=C(c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccnc2)=NO1)N1CCOCC1 12477329 RJVWINPLLOGVBY-LJQANCHMSA-N 417.469 2.611 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2oc3ccccc3c2C)C1 61904453 URAAPKJRAGXPLV-FQEVSTJZSA-N 406.504 2.840 0 3 HFAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCO)cc1 4041308 XVVXIVRHFLDLIW-PKOBYXMFSA-N 405.857 2.745 0 1 HFAF COc1ccc(CN(C)CCC2CCOCC2)c(OC[C@@H](O)CN2CCCC2)c1 11662737 HQMWTITVKRCWEC-NRFANRHFSA-N 406.567 2.779 0 1 HFAF C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(Br)c1 13489408 YSFQAQOMUCVTNV-NSHDSACASA-N 418.295 2.732 0 1 HFAF COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)ccc1O 14435717 MWGFEKLYOCGIRU-WHSLLNHNSA-N 404.459 2.965 0 1 HFAF biogenic COc1ccc2c(c1)c1nc(SCC(=O)c3ccccc3)n(CCO)c(=O)c1n2C 20355727 OFHXFBRUEPHTQQ-UHFFFAOYSA-N 423.494 2.864 0 1 HFAF N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1 26289699 FXWJOURJBJYPSU-GORDUTHDSA-N 414.465 2.885 0 1 HFAF CCCn1c(=O)c2[nH]c(-c3cnn(CCc4ccccc4)c3)nc2n(CCC)c1=O 34636020 KIQOQKNHDYBUDJ-UHFFFAOYSA-N 406.490 2.813 0 1 HFAF Cc1ccccc1[C@@H]1CCc2c(C(=O)N3CC[C@@H]3C(N)=O)cc3c(nc(C)n3C)c2O1 49113622 LSPZADPOAPVPBB-QUCCMNQESA-N 418.497 2.956 0 1 HFAF O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CCCNC2)CNC3=O)ccn1)c1ccc(F)cc1 73219230 UDOBRIMHNLEDHZ-QHCPKHFHSA-N 419.460 2.833 0 1 HFAF CC(=O)N1CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2cccc(C)c2)CC1 82146377 NSTJKXZMTUCYFW-UHFFFAOYSA-N 421.545 2.993 0 1 HFAF O=C1N=C(O)[C@@](c2ccc(Oc3ccccc3)cc2)(N2CCC[C@H](CO)C2)C(=O)N1 84653937 GJZJWROSQYQKJO-HNNXBMFYSA-N 409.442 2.585 0 1 HFAF COc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1 95586491 AFNXGCOXGDSWNC-UHFFFAOYSA-N 409.467 2.841 0 1 HFAF CC[C@]1(C)C[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(OC(C)=O)ccc2O1 98084197 YHAACKAOXDIUTP-MOPGFXCFSA-N 405.476 2.718 0 1 HFAF COCCOC(=O)[C@@]12C[C@@H]3C[C@H](CCOC)[C@@H]1N(CCc1c2[nH]c2ccccc12)C3 102035268 OLFXZBDPKBSIPG-UZCJZYLFSA-N 412.530 2.898 0 1 HFAF C[C@@H]1CN(C(=O)c2nn(-c3ccccc3)c3c2CS(=O)(=O)c2ccccc2-3)CCO1 112939909 KXOSVQNRSPSMLB-OAHLLOKOSA-N 423.494 2.688 0 1 HFAF CN[C@H](C)c1ccc(C(=O)Cn2ncc(OCc3ccc(OC)cn3)cc2=O)c(C)c1 169711370 FYRARHNXLQMNPR-MRXNPFEDSA-N 422.485 2.698 0 1 HFAF Cc1onc2c1C[C@]1(CC2)Cc2ccc(-c3cccnc3)cc2[C@]12N=C(N)N(C)C2=O 201242615 MLXKOVMODIDRIB-BJKOFHAPSA-N 413.481 2.758 0 1 HFAF CC(C)(C)OC(=O)N[C@H](Cc1nc2c(O)nc(N)nc2[nH]1)c1cccc(Cl)c1 587072011 RUCCADVYYMELQR-LLVKDONJSA-N 404.858 3.103 0 1 HFAF CCOC(=O)c1cn(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nn1 587756728 FEVHCKKUIXTIKL-QGHHPUGFSA-N 411.275 2.806 0 1 HFAF CC(C)[C@@H](CN1CCC(c2ccncc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 653899189 AFEWQFQXYDVMHB-DNQXCXABSA-N 422.573 2.822 0 1 HFAF CNC[C@@]1(c2ccc(O)cc2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963142009 KJPNYIZOIHBTBL-MGPUTAFESA-N 419.503 2.558 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)nc(CN3CCCC3=O)c12 1772605367 AKBPJSDLULNZPE-CYBMUJFWSA-N 408.462 2.972 0 1 HFAF COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3ccc(C)cc3C)CC2)cc1 1857639031 DPOHBNKATBQYBQ-NRFANRHFSA-N 412.530 2.581 0 1 HFAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2CCc1ccncc1 1911584090 UNXCRHMSYXBFOL-UHFFFAOYSA-N 402.501 2.780 0 1 HFAF C[C@H]1C(=O)N(C)CCN1C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1 12580224 OJTQZUAXTYRWCR-KRWDZBQOSA-N 401.551 2.879 0 3 HFAF Cc1ccc2oc(=O)c3cnn(CC(=O)NCCN4CCc5ccccc5C4)c3c2c1 20321898 FTWZPBNRTGXQKN-UHFFFAOYSA-N 416.481 2.626 0 1 HFAF CCOC(=O)C1=C[C@H]2C(=O)c3ncccc3C(=O)[C@H]2C(c2ccc(N(C)C)cc2)=N1 27987230 UOTVBDXYTHODLV-SJLPKXTDSA-N 403.438 2.709 0 1 HFAF C[C@@H](n1cnc2ccc(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29544421 WTWMIFPKNLMECW-MPBGBICISA-N 415.375 2.554 0 1 HFAF CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cc(O)cc(O)c3)cc21 43067180 YTUKIUJVCDQZTN-QGZVFWFLSA-N 413.426 2.927 0 1 HFAF O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)C[C@H](Cc1ccccc1)N2)C1CC1 82205439 BGMHEWOOVVDXAR-KRWDZBQOSA-N 422.510 2.505 0 1 HFAF O=C(NOCCO)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F 84739962 IJAVJYYBFRTIAU-UHFFFAOYSA-N 409.215 2.862 0 1 HFAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1 101026163 ZWMSFNHMNBRVKZ-CPLUKWAASA-N 415.921 2.591 0 1 HFAF COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)[C@@]2(O)CCCC[C@H]2N=3)cc1 105524306 KJURZTSSAWUYTD-UGHUASKTSA-N 420.534 2.644 0 1 HFAF CCN(CC)CCOc1cc(Nc2cc(C)n[nH]2)nc(NCc2cc(C)no2)n1 117123904 FYPVBRJEJDOYPP-UHFFFAOYSA-N 400.487 2.881 0 1 HFAF O=C(O)CN(Cc1cccc(Br)c1)Cc1ccc(C(=O)O)c(C(=O)O)c1 473084121 FKUWFHGWRQYAPL-UHFFFAOYSA-N 422.231 2.932 0 1 HFAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(N)ccnc2[nH]1 586935486 IEUXKUAVPLWTOL-CQSZACIVSA-N 405.549 2.930 0 1 HFAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587204669 QYKZIJOUHLWLAI-SECBINFHSA-N 407.343 2.691 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c12 587232807 BGEROSZOCOSSMO-QWHCGFSZSA-N 408.524 2.974 0 1 HFAF CCOC(=O)C[C@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592595 AOZFTIGOQALQGW-UWJYYQICSA-N 400.383 2.609 0 1 HFAF COC(=O)c1cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c(F)c1Nc1ccccc1 587969921 CASDGMSIGWFKDV-CLLJXQQHSA-N 413.361 2.731 0 1 HFAF Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)ccc21 653690002 QJMFTSYRHAJTEU-UHFFFAOYSA-N 401.488 2.781 0 1 HFAF COc1ccc2c(c1OC)[C@H](c1nccnc1OC)N(C(=O)c1ccccc1N)CC2 963158987 ONBTYWDRIRUUJS-HXUWFJFHSA-N 420.469 2.873 0 1 HFAF CC[C@]1(OC)CC[C@@]2(CO1)[C@H]1C[C@@H](O)C3=C4C(=C(C(=O)OC)C[C@]42CN(C)C1)CC3 2356537293 NPLSELUINUILFO-DAEBVZRWSA-N 417.546 2.812 0 1 HFAF Cc1nc2ccc(S(=O)(=O)NCC(=O)N(C)Cc3ccc(F)cc3)cc2s1 201452084 CPQGFJLCJYALRE-UHFFFAOYSA-N 407.492 2.681 0 3 HFAF CCCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1 13138576 DDGJTKYWFCYWPO-BMGDNIKJSA-N 407.463 2.810 0 1 HFAF Cc1cc2nc([C@H](O)[C@@H](CCc3ccccc3)NC(=O)[C@H](N)CCCN)oc2cc1C 13587012 XWGJRECAICCJQH-WOIUINJBSA-N 424.545 2.662 0 1 HFAF COc1cc([C@@H]2OC[C@@]3(OC(C)=O)[C@@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O 14506008 NATDFORNCKZPCI-OUWXYEHJSA-N 416.426 2.876 0 1 HFAF endogenous,in-man CC(C)(CNC(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)N1CCOCC1 20994811 LWDVTKSQTNLICB-JOCHJYFZSA-N 421.969 2.539 0 1 HFAF CCCc1c(O)c2[nH]c(CCCN3N=C(c4ccccc4)CCC3=O)nc2n(C)c1=O 26674527 WAHCTCXJPMLIBC-UHFFFAOYSA-N 421.501 2.879 0 1 HFAF COc1cc2nc(N[C@H]3CCCC[C@@H]3NC(=O)c3ccco3)nc(N)c2cc1OC 27761124 MSGBLZQFUURDGG-KBPBESRZSA-N 411.462 2.975 0 1 HFAF CO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@H]3CC[C@@](C)(OC(C)=O)[C@H]4[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H]34 40917657 BFRZTCFDEPTFFN-COATUMTPSA-N 424.534 2.620 0 1 HFAF CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=[S@@]2c1ccc(Br)cc1 73164209 WAEOECSBQMIPIE-FQEVSTJZSA-N 420.331 2.775 0 1 HFAF O=c1ccn(CCCCc2cnnn2C(c2ccccc2)c2ccccc2)c(=O)[nH]1 95552044 QWFGBFXOOZVULQ-UHFFFAOYSA-N 401.470 2.789 0 1 HFAF CC(=O)N1CCC(c2cccnc2OC2CN(C(=O)c3nc4ccccc4[nH]3)C2)CC1 96168921 MFBPGZBLDYVVCV-UHFFFAOYSA-N 419.485 2.587 0 1 HFAF NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2c(s1)-c1nc(CC3CC3)sc1CC2 144962878 LJLSVPOGVRGWSF-NSHDSACASA-N 403.533 2.799 0 1 HFAF C[C@@H](CO)Nc1ncc2c(n1)CN(C(=O)N[C@H](C)c1ccc(Cl)c(F)c1)CC2 202121189 KSAARAGFPBZEGM-NWDGAFQWSA-N 407.877 2.891 0 1 HFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@H](F)C2)CC1 261175788 UUNBLVUQUVVZKE-BZUAXINKSA-N 409.531 2.717 0 1 HFAF C[C@H](O)C[C@@H]1C[C@H](O)C=CC=CC=CC[C@H](O)C[C@H](O)CC=CC=CC=CC(=O)O1 299807729 SEDBAVXIUFCBOQ-LHGONGGSSA-N 418.530 2.663 0 1 HFAF COC(=O)c1ccnc2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc12 586968900 DQISFOVFDZQHGL-UHFFFAOYSA-N 411.399 2.816 0 1 HFAF COc1cc(Cl)cc(C=O)c1OCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587066882 IVRLBLMWSKATAF-UHFFFAOYSA-N 423.878 2.867 0 1 HFAF CN[C@H](C)C(=O)Nc1ccc2c(n1)O[C@@](C)(CC[C@@H](C)N)C(=O)N2c1ccccc1 1772599738 DOHKHCRVTLBFJC-HLFMIMNKSA-N 411.506 2.571 0 1 HFAF CCOC(=O)[C@H](C)N1CC[C@H](n2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)C1 1857540867 HQGDZQOABRSPCR-ZFWWWQNUSA-N 423.473 2.608 0 1 HFAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)[C@H]1C[C@H]2CC[C@H]1O2 1857770746 RVDCKDJNMWAMFC-VYXDICFBSA-N 414.527 2.737 0 1 HFAF C[C@]12C[C@@H](c3ccc(N)cc3)CC[C@]1(O)Cc1c(cc3oc(CO)cc(=O)c3c1O)O2 2356304573 ROQCTIVJIMNTAE-VCYFOLNLSA-N 423.465 2.966 0 1 HFAF Cn1cc(CN[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@H](O)[C@H]2O)c2ccccc21 2356756765 JTPYGZDVXQLFBY-SMMRIJLZSA-N 405.420 2.960 0 1 HFAF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 770870 AVUYUBMHRBUVQZ-QRQCRPRQSA-N 417.506 2.952 0 1 HFAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccsc1 4040589 FDJNVSRXIJJTTM-DCPHZVHLSA-N 400.548 2.972 0 1 HFAF O=C(c1ccncc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1 28870241 VHLRHCYIQVDGRF-UHFFFAOYSA-N 422.529 2.825 0 1 HFAF Cn1nc(C(F)(F)F)cc1C(=O)Cc1ccc(S(=O)(=O)N2CCCC2)cc1 28958525 JJABJXVMCYLKIF-UHFFFAOYSA-N 401.410 2.649 0 1 HFAF O=C(Cc1ccccc1)NCc1ccc(-c2nc(C(=O)N3CCC[C@@H](O)C3)co2)cc1 34323697 WXNWKUMBMQPISR-HXUWFJFHSA-N 419.481 2.797 0 1 HFAF CS(=O)(=O)c1ccc(CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cc1 45254032 YBVIDBLGTBPQMI-UHFFFAOYSA-N 402.394 2.746 0 1 HFAF O=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)C[C@@H]1c1ccccc1 48998309 RZNLKLDILSYSNA-DYVFJYSZSA-N 423.903 2.876 0 1 HFAF CN(CCCOc1ccccc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 84726023 UTGCTGKRHMFEBQ-OAQYLSRUSA-N 402.445 2.845 0 1 HFAF CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cccc(C(N)=O)c3)cc21 95561593 ONWRGTJSQKORAO-QGZVFWFLSA-N 424.453 2.615 0 1 HFAF COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n([C@H]3CCNC3)c12 117788569 PEPXWYFVYAYCEQ-HNNXBMFYSA-N 422.872 2.897 0 1 HFAF CSc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C)n1 143097906 ZGSNAIJVRWPEAX-UHFFFAOYSA-N 406.519 2.887 0 1 HFAF CN(C)CC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167005899 ITVJIOVCJZQXIX-UHFFFAOYSA-N 405.502 2.807 0 1 HFAF CCOC(=O)[C@@H]1C(COC(=O)c2ncc(Cl)c(Cl)c2Cl)=NC(=O)N[C@H]1C 169691823 KBPSLUOZGOXVMZ-RCOVLWMOSA-N 422.652 2.931 0 1 HFAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC[C@@H](C)O)c2n1 207633945 CYTRCVJXFAZABO-CYBMUJFWSA-N 405.462 2.970 0 1 HFAF O=C(NCCN1C[C@H]2C[C@H](n3c(=O)[nH]c4ccccc43)C[C@H]2C1)c1ccc(F)cc1 299835670 MJGCPMCOWQSQKX-DZFIZOCASA-N 408.477 2.782 0 1 HFAF COC(=O)c1ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2n1 587001398 YWEYWBPPKOVFGZ-UHFFFAOYSA-N 416.187 2.986 0 1 HFAF O=C(c1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1)N1CCN(CCO)CC1 587163554 RGIZGPONHOGZPU-RBUKOAKNSA-N 408.477 2.723 0 1 HFAF Fc1cnc(Br)c2[nH]c(-c3nccnc3I)nc12 587186290 GWLCESIUUZGPCX-UHFFFAOYSA-N 419.983 2.921 0 1 HFAF CCOC(=O)c1ccc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1 587201899 DAOURXOQLCWPLY-KRWDZBQOSA-N 411.414 2.662 0 1 HFAF COC(=O)Cn1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)nn1 587345144 YNBAVFURSBCEOK-CTNGQTDRSA-N 411.389 2.570 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(O)cccc2C(=O)c2cc(CO)cc(O)c21 587404138 OBOASVXMMYGLFE-DEOSSOPVSA-N 417.417 2.934 0 1 HFAF Nc1ccc([C@]2(CCCO)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962641566 XXWXNTBMCWWTEV-KXBFYZLASA-N 410.392 2.782 0 1 HFAF c1ccc(Cn2nnnc2SCCCSc2nnnn2-c2ccccc2)cc1 1857554522 FAEIKRAPIJEQHK-UHFFFAOYSA-N 410.532 2.972 0 1 HFAF COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCNCC2)cc1OC 1857570311 OYYGLGCNHCVPMY-UHFFFAOYSA-N 401.511 2.567 0 1 HFAF CC1=CCCc2cc(O)cc(c2)NC(=O)C[C@H](O)C=CC=CC[C@H](O)[C@@H](C)[C@H]1O 2356832042 JSYCWEMXHQSUGT-ZLTNCQPASA-N 401.503 2.835 0 1 HFAF C[C@]12CC[C@H](OC(=O)CNC(=O)CN)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118917913 VZOTYNLUINCWNL-ZDICMTKYSA-N 420.594 2.767 0 3 HFAF O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)Nc1ccccc1 6739114 SOFPBSYIJKPHBD-DLBZAZTESA-N 401.513 2.548 0 1 HFAF CCOc1cc(O[C@@H]2CCOC2)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1 12504433 PGYOHIAQCFZQDK-AUUYWEPGSA-N 417.437 2.914 0 1 HFAF in-vivo CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)cc3c1c2CCC3 26388922 NPROJVDZMDJBJM-DEOSSOPVSA-N 402.450 2.877 0 1 HFAF CC(C)Cn1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1 34803413 FCODAEYPNNQDQH-QFIPXVFZSA-N 406.465 2.771 0 1 HFAF COc1c(O)cc(NC=O)c(O)c1CC[C@H]1Cc2c(Cl)c(O)cc(O)c2C1=O 45334824 JGUJWCBMOVEVHK-QMMMGPOBSA-N 407.806 2.727 0 1 HFAF CCC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3cccc(OC)c3)cc2)C12CN(C(C)=O)C2 95668119 DDKHNZWSMXLGNZ-FYYLOGMGSA-N 408.498 2.660 0 1 HFAF N[C@@H]1CC[C@@H](C(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)C1 96177833 ROKOAYYMOWTEAI-INMHGKMJSA-N 420.521 2.739 0 1 HFAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1[C@H]1CCOC1 96272649 HXPKCEXQOBXOIS-DLBZAZTESA-N 422.464 2.819 0 1 HFAF COc1cc([C@@H]2Oc3c(cc(/C=C\C(=O)O)c(O)c3C)C[C@H]2O)cc(OC)c1OC 140237203 WYFGKJLNVXNNMM-AUVXLDHESA-N 416.426 2.861 0 1 HFAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2c(O)nc(N)nc2[nH]1)c1cccc(Cl)c1 587072025 RUCCADVYYMELQR-NSHDSACASA-N 404.858 3.103 0 1 HFAF O=S(=O)(Nc1ccccc1-c1nc2cnnc(O)c2[nH]1)c1cc(F)ccc1F 587140193 IGISPKOHNFLLNO-UHFFFAOYSA-N 403.370 2.805 0 1 HFAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cnnc(O)c2[nH]1 587140946 KNUQRECUSMCWME-GFCCVEGCSA-N 413.862 2.917 0 1 HFAF COC(=O)c1ccc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1OC 587193604 CRHUVDFQZGPLQS-CQSZACIVSA-N 406.483 2.876 0 1 HFAF CC(=O)N1CCC(OCc2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)CC1 1772580313 XKCZTAAZNDOWAR-UHFFFAOYSA-N 409.490 2.502 0 1 HFAF NC(=O)N1CCCc2cc(-c3cncc(-c4ccc(N5CCOCC5)nc4)c3)cnc21 1772612348 IDLVCWWRIVJMFW-UHFFFAOYSA-N 416.485 2.874 0 1 HFAF C[C@H]1CO[C@@H](c2ccc(=N)[nH]c2)CN1C[C@H]1C[C@H]1CNC(=O)c1cc2ccccc2[nH]1 1857556894 QKMCUEOKZNEZFG-FTFYGEEPSA-N 419.529 2.803 0 1 HFAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)NC(C)C)C=C2C)CC1 2356318046 NCDKDJXZCCDCHU-PCCBWWKXSA-N 420.598 2.629 0 1 HFAF CC1(C)CCc2ccc(O)c(C(=O)c3c(O)cc4c(c3O)[C@@]3(O)C=CO[C@H]3O4)c2O1 31164999 GFBUSXWPYWINGV-UNMCSNQZSA-N 412.394 2.588 0 1 HFAF biogenic O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc21)c1ccc2c(c1)OCO2 43527565 WPFHDMDNPPUIIT-HMXCVIKNSA-N 419.525 2.918 0 1 HFAF biogenic Cc1cc(NC(=O)C(=O)[C@H](C)NC(=O)c2cccc(C(F)(F)F)c2Cl)n[nH]1 64560053 QFDQNQLUKYELKN-QMMMGPOBSA-N 402.760 2.716 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C)C[C@H]1C 95688827 PIHZSTWBUFPGGZ-GUXCAODWSA-N 420.554 2.652 0 1 HFAF CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2NC1=O 96258726 NFKXWXGBYYQURZ-GOSISDBHSA-N 407.879 2.991 0 1 HFAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1=C[C@H]2CCC[C@@H]2N1 101280779 LLLZMXAUGGNSJN-MMOPVJDHSA-N 419.481 2.707 0 1 HFAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)CCNCC2 115009853 KJMDIHYELKEOKK-UHFFFAOYSA-N 400.482 2.991 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@@H](n3cnc4c(N)ncnc43)O1)OC2 169371886 SLENKANPYVXVAP-WXWKEVLISA-N 415.346 2.904 0 1 HFAF COC(=O)c1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)cc1 200516182 YCUSQGGRWIFGSQ-UHFFFAOYSA-N 412.421 2.704 0 1 HFAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C(=O)[C@@](C)(O)[C@@H](C)C2 238767667 URCZSBOZRLIBSS-MGUXCZDKSA-N 416.426 2.940 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C)c(Cl)cc3[nH]2)[C@@H](C)O)cc1 586939289 SUSYYJIDWKLUNF-DIFFPNOSSA-N 409.895 2.934 0 1 HFAF Cn1nc(-c2nc3cc(F)cc(F)c3[nH]2)c(I)c1C(=O)O 587179602 CAPMSXZNMJKVRT-UHFFFAOYSA-N 404.114 2.544 0 1 HFAF CC(C)(C)OC(=O)NC1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CCC(O)CC1 587236668 CUMORPDDIHFRLF-UHFFFAOYSA-N 409.508 2.621 0 1 HFAF CC1(C)OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2C[C@H]4C[C@@]23CC[C@]4(O)C(=O)O)O1 2356325820 RKMRSQSFKYWOEK-CAACMIQGSA-N 408.535 2.947 0 1 HFAF CC(C)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O 592185 CHIUCCCUYSKRLI-UHFFFAOYSA-N 415.500 2.680 0 1 HFAF COc1ccccc1-c1onc(-c2ccccc2Cl)c1C(=O)NC[C@@H](O)CO 774914 YSEOAGVJVCMMBR-GFCCVEGCSA-N 402.834 2.754 0 1 HFAF CN(C)S(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1 13470484 IGWUXPFABXHPLJ-LCYFTJDESA-N 400.485 2.952 0 1 HFAF COc1ccc(OCCCCC(=O)O)cc1Cc1cnc2nc(N)nc(N)c2c1C 13646365 DANSKWKWCHMDDE-UHFFFAOYSA-N 411.462 2.731 0 1 HFAF O=S(=O)(N[C@H]1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21)C1CC1 66258700 LWXHZXWWZPAFBP-INIZCTEOSA-N 415.437 2.512 0 1 HFAF Cc1ccccc1Cn1cc(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)nn1 84588075 QYJUOLFAYKZTQA-NRFANRHFSA-N 410.428 2.635 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95679869 MGHCISXFIZHWHF-WJONJSRFSA-N 417.550 2.861 0 1 HFAF COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95873984 VVOBTDJNQAGNFJ-WMTXJRDZSA-N 412.505 2.890 0 1 HFAF CN(C)CCC(=O)N1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 166376853 XHJREZKKQCLAHC-UHFFFAOYSA-N 421.545 2.835 0 1 HFAF CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3c(F)cccc3F)cc21 169350139 QYQIZZMIBJFTKQ-UHFFFAOYSA-N 416.471 2.868 0 1 HFAF O[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@H]1O 202795734 JQUBXCDDRXAMLF-IFUGULHKSA-N 412.302 2.712 0 1 HFAF OC[C@@H](O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F 299869660 VAPOMSIOLKMAIW-BPGXXRETSA-N 415.444 2.868 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)cc(F)c3[nH]2)[C@@H](C)O)cc1 586937844 NWELEXDTXSDXHY-PSLIRLAXSA-N 413.858 2.764 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C)cnc3[nH]2)C(C)C)cc1 586939843 XRMVTDVNTALFIW-GOSISDBHSA-N 415.519 2.578 0 1 HFAF O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587555731 RLZXJGHLCVSVFB-KBPBESRZSA-N 408.414 2.933 0 1 HFAF CCOC(=O)[C@@]1(c2csc(N)n2)N[C@H](C)Cc2ccc(F)c(Br)c21 587850238 DCRMPZXNLKHTNU-BCTVWOGZSA-N 414.300 2.968 0 1 HFAF O=C(O)c1cccc(NC(=O)[C@@H]2C[C@@H]3C(=O)C[C@H](c4ccccc4)C[C@H]3NC2=O)c1 618016558 AYYRSWPCQCGQPV-XGXHKWSGSA-N 406.438 2.591 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(CC(F)(F)F)n2)cc1OC(F)F 653673706 MYJMEJHYYZIJIE-UWVGGRQHSA-N 417.338 2.805 0 1 HFAF Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4ccccn4)c3n2)cn1 653716285 PVRCAZFIRNQVFX-UHFFFAOYSA-N 400.446 2.644 0 1 HFAF O=C(O)C(=O)C[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962981727 WDQZURIVGHMQTO-YJYMSZOUSA-N 409.772 2.505 0 1 HFAF COc1ccccc1SCCC(=O)NCC(=O)Nc1ccc(NC(C)=O)cc1 1857758843 AYMFLWPJZPOERV-UHFFFAOYSA-N 401.488 2.891 0 1 HFAF CC[C@H](C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@@H]21 2356540023 JOWYYORWZXUMDV-KMIBCBDMSA-N 408.491 2.545 0 1 HFAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OC)c3C)[C@H](O)[C@@]2(C)[C@]1(C)O 2356634391 GPXPJKFETRLRAS-JZLZWLRHSA-N 418.486 2.734 0 1 HFAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1 2356852691 QSMLPIOKYOVWFY-ZFMNYDKASA-N 416.547 2.529 0 1 HFAF CC1(C)C[C@@H]2[C@H]1CC[C@@]1(O)C[C@@]2(C)CC[C@@H]1N(O)c1ccc(C(=O)NCCO)cn1 169295816 PRTWBOPTBXPVPM-DWMKTLHXSA-N 417.550 2.745 0 3 HFAF CC[C@]1(c2ccc(N3C(=O)c4cc(OC)c(OC)cc4C3=O)cc2)CCC(=O)NC1=O 5941326 IJZDYZZLCBGYIV-HSZRJFAPSA-N 422.437 2.589 0 1 HFAF O=C(NC[C@@H]1CCC2(CCN(Cc3ccccc3)CC2)O1)c1cc2ncccn2n1 11963712 ULTQCPKMXJFOEU-IBGZPJMESA-N 405.502 2.673 0 1 HFAF O=c1nc(Nc2ccccc2)[nH]c2c1ncn2CCCCN1CCCC[C@H]1CCO 13644889 ATXXEVMPCXMMTG-SFHVURJKSA-N 410.522 2.880 0 1 HFAF CCn1c(C(=O)NCCCc2c[nH]c(N)n2)cc(Br)c1Br 40875217 LJDZBXSJFXJIJJ-UHFFFAOYSA-N 419.121 2.701 0 1 HFAF CN(C(=O)[C@@H](N)Cc1ccccc1)[C@H](CCCN)C(=O)Nc1ccc2ccccc2c1 60300926 WTQHFOVGYYYXQG-XZOQPEGZSA-N 418.541 2.914 0 1 HFAF biogenic O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)CN1CCC(O)CC1 73163848 YEIWFWRYPGZKDQ-FQEVSTJZSA-N 419.468 2.977 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C)C[C@H]1C 95794438 AADVJQLQUVDEBP-JXXFODFXSA-N 420.554 2.652 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(Cc2ccncc2)CC1 95796243 CLHOJVGLQQELAX-HXUWFJFHSA-N 406.530 2.752 0 1 HFAF COC(=O)c1ccc(O[C@H]2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C2)cc1 116569477 MSWYZDRCSGEQJP-KRWDZBQOSA-N 415.358 2.583 0 1 HFAF O=C(O)CCCNC(=O)c1ncc2cc(NC(=O)NC3CCCCC3)ccc2c1O 146750664 RYWWCOCNATUMPV-UHFFFAOYSA-N 414.462 2.989 0 1 HFAF O=C(O)CNC(=O)c1c(=O)oc(O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12 165953786 KGACLNFYRWFTRM-UHFFFAOYSA-N 407.300 2.999 0 1 HFAF COC(=O)[C@@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@@H]2CC[C@H]1N2C 169982294 HYKXLRZDWPQUMD-LPCJJZFMSA-N 422.157 2.971 0 1 HFAF C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)cn2)nc1)C(F)(F)F 205803066 OLLSTZGMQOPNQB-KRWDZBQOSA-N 424.404 2.723 0 1 HFAF Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)n[nH]2)ccc1N 584904640 BUBLMWQDUODHGD-UHFFFAOYSA-N 404.518 2.967 0 1 HFAF in-vitro COc1cc2c3c(c1)O[C@@H](c1cnc(O)c(I)c1)[C@@H](C2)C3=O 587428972 RPHGQJUVUGYLMS-BONVTDFDSA-N 409.179 2.889 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)c(F)c2)(C(O)O)N1 587724512 IRAIOFWCSXYUNX-CQLKUDPESA-N 402.210 2.955 0 1 HFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C1CCN(S(=O)(=O)CC)CC1 587871763 CICZYSDZSKJLGV-UHFFFAOYSA-N 409.483 2.790 0 1 HFAF CCOC(=O)[C@]1([C@@H]2CCCC2=O)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962695021 BZWOCAHMDLIDJJ-YRILPIOLSA-N 417.355 2.571 0 1 HFAF COc1ccc2c(c1OC)[C@@H](c1cc(O)ncn1)N(C(=O)c1ccccc1N)CC2 963134799 CVELHESSSFFUMO-HXUWFJFHSA-N 406.442 2.570 0 1 HFAF CCc1cc(C(=O)Nc2csc([C@@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)on1 1772585418 FNRRGXMDMGRGGI-FJHFEUQMSA-N 407.521 2.837 0 1 HFAF OCc1cn(Cc2ccc3c(Br)cc(Br)c(O)c3n2)nn1 1857631280 KVDJWMMQNJHBGI-UHFFFAOYSA-N 414.057 2.598 0 1 HFAF C[C@@H]1CCCC=C[C@H]2O[C@@H](C[C@H](O)CC=CC=C[C@H](O)CC=CC=CC(=O)O1)[C@@H]2O 2356456988 YWWAYEWLZVNRNN-VEFIHZBASA-N 418.530 2.903 0 1 HFAF CC(C)n1c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c1=CCCC=2 2356853627 RIAOOHISAJGVSV-RTBURBONSA-N 413.489 2.830 0 1 HFAF Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccc(F)cc3)CC2)cc1 8680064 XKWBDVKQZCRUAT-UHFFFAOYSA-N 420.506 2.574 0 3 HFAF COc1cc(O)c([C@@H](CC(=O)N2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1 13661355 PDDAFMDJXJISEB-INIZCTEOSA-N 415.442 2.519 0 3 HFAF COc1ccc(C(=O)NC[C@@H]2Cc3cccc(-c4cncnc4)c3O2)c(OC)c1OC 12030221 SXNGLCLZIRYHHH-INIZCTEOSA-N 421.453 2.903 0 1 HFAF CCOC(=O)/C(=C\c1ccc(C)s1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O 26470406 MBBCPLFFGGWAOM-DYGKOUCMSA-N 400.500 2.824 0 1 HFAF CC(C)NC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 28092193 HZMTWDKYVOPDON-STQMWFEESA-N 403.454 2.617 0 1 HFAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C[C@H](C)N1 40503757 LUSQNQNMXMFIJP-IUCAKERBSA-N 408.861 2.596 0 1 HFAF O=C1c2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c2C(=O)N1CCO)OCO4 45386394 XFQHYZGRHALFGX-UHFFFAOYSA-N 405.362 2.553 0 1 HFAF OC[C@H]1O[C@H](n2c(NC3CC3)nc3cc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O 49017966 QWUQUBHJNRUOGM-TVFCKZIOSA-N 424.284 2.682 0 1 HFAF Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C)c(=O)c12 88346175 IWMPEWUTZPNURX-UHFFFAOYSA-N 412.453 2.990 0 1 HFAF O=C(c1nn(CC2CCCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112930963 RZNZPAXQLLCDSL-UHFFFAOYSA-N 415.515 2.500 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(F)c4-c4ccn[nH]4)C[C@H]3C2)n1 116825280 WWMCPSOGOQDQPZ-HOTGVXAUSA-N 406.465 2.831 0 1 HFAF CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1[C@@H]1[C@H]2CN(C3COC3)C[C@H]21 148078519 LJZVBZVUEOZOCT-UOIKSKOESA-N 405.449 2.754 0 1 HFAF Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)CNC(=O)O4)ccc21 219635755 UYMBYVWSBPECIF-UHFFFAOYSA-N 412.881 2.950 0 1 HFAF COC(=O)c1cc(Br)c2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2c1 586930836 HZZCRNGBTFLNSN-UHFFFAOYSA-N 424.276 2.568 0 1 HFAF N[C@H](N=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1 587024423 ZLFLTJLUTULFGN-MRXNPFEDSA-N 408.447 2.771 0 1 HFAF COc1cc2c3c(c1)O[C@](C[C@@H](C(=O)O)n1cncn1)(c1ccc(C)cc1)[C@@H](C2)C3=O 587430748 GQXQJOOSNMMTNH-IUKKYPGJSA-N 419.437 2.954 0 1 HFAF COc1cccc([C@@H](C)Cc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587930571 KDQPUIAVGPGVNE-KRWDZBQOSA-N 422.529 2.668 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)[C@H](C)O)nc(-c3cnco3)c12 1772643340 OSMZICWEKWXGBI-APPDUMDISA-N 408.418 2.865 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@H](C)CN(C)C 4040644 GDSFUGRKVZURRA-VZPUWSDOSA-N 424.545 2.919 0 1 HFAF CN(C[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)S(C)(=O)=O 49035561 RVVDNTDGYKWTMA-HNNXBMFYSA-N 411.520 2.970 0 1 HFAF C[C@H]1CN(c2nc(N3CCOCC3)c3ccc(Nc4ccncc4)nc3n2)C[C@@H](C)O1 49114615 JIGGWWWPHIGPEK-IYBDPMFKSA-N 421.505 2.614 0 1 HFAF O=S(=O)(c1ccccc1)N1CCOC12CCN(c1cnc3ccccc3n1)CC2 73167162 UUPIIGACQRBPPF-UHFFFAOYSA-N 410.499 2.647 0 1 HFAF C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 73219598 FUXRIKOZGPOPDN-NSHDSACASA-N 412.421 2.814 0 1 HFAF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95797365 LKCDYCQBCWISJY-XPNTWCBSSA-N 408.473 2.790 0 1 HFAF C[C@H](CO)Nc1cc(NS(=O)(=O)C(F)(F)F)nc(SCc2ccccc2)n1 113942606 DDYGLTFAMPZEHW-SNVBAGLBSA-N 422.454 2.823 0 1 HFAF Cc1ccc(-c2nc(CCNC(=O)c3c(C(=O)N4CCC4)cnn3C)c(C)s2)cc1 144097490 CBWTYTOFWKFICX-UHFFFAOYSA-N 423.542 2.979 0 1 HFAF COCCN1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1 198326645 ZPTHNOHTTUFGRD-VWLOTQADSA-N 414.638 2.942 0 1 HFAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 299880811 MWXJPWOYAHGKPL-CEXWTWQISA-N 400.475 2.529 0 1 HFAF O=C(O)c1ccnc(-c2cn([C@H]3CCCN(C(=O)CCc4ccccc4)C3)nn2)c1 473137238 XDRMOUAMHZHFIV-SFHVURJKSA-N 405.458 2.835 0 1 HFAF Cn1nccc1CS(=O)(=O)Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586921501 JKWUQXXXCTUYMC-UHFFFAOYSA-N 408.789 2.963 0 1 HFAF CN(C)S(=O)(=O)CCc1nc2cc(Br)c(Br)cc2[nH]1 586930991 RHJPGLRKKVTMDR-UHFFFAOYSA-N 411.119 2.522 0 1 HFAF O=S(=O)(NCc1nc2ccc(Cl)nc2[nH]1)c1ccc(Br)s1 586943254 XJEDPCQPJVBDRC-UHFFFAOYSA-N 407.702 2.914 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12[C@H]1[C@H]3C[C@@H]4[C@@H]1[C@]1(C(=O)O)[C@@H]2[C@H]3[C@@H]41 587609273 OAFYHQMUOVERDW-ZYQYPHKPSA-N 402.402 2.935 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C[C@H](N)C(=O)O)(c2ccccc2N)N1 587747771 RYCNVAVPNDVVBE-PYFOHURJSA-N 422.298 2.750 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N3CCOCC3)nc2)N1 587777237 ZTXHRRLZJIWUDT-APPDUMDISA-N 407.287 2.838 0 1 HFAF O=Cc1cc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc(C=O)c1O 962665911 LNMRJOFIEGJQPY-WMZHIEFXSA-N 404.422 2.753 0 1 HFAF CCCCNC(=O)c1ccc2c(c1)O[C@H](COc1ccc(F)c(C(N)=O)c1F)CO2 1772571460 WCZDEEFPCYOBGQ-ZDUSSCGKSA-N 420.412 2.812 0 1 HFAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)[C@H]1C[C@H]2CC[C@H]1O2 1857770747 RVDCKDJNMWAMFC-ZPGKAZOCSA-N 414.527 2.737 0 1 HFAF O=C(C[C@@H]1CS(=O)(=O)C[C@H]1CC(=O)Oc1ccccc1F)Oc1ccccc1F 8399507 QIRNZTFSNKCPNY-ZIAGYGMSSA-N 424.421 2.917 0 3 HFAF O=C(NCCO)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049201 TXYAYGMASPPZFX-RDJZCZTQSA-N 407.239 2.789 0 1 HFAF C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@@H](C)N1 28396392 OORBGTISECFQAA-BETUJISGSA-N 411.433 2.720 0 1 HFAF C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnn(C)c2)cc1 43063185 LNJPVKPBVUDUAD-KRWDZBQOSA-N 416.481 2.643 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)OC[C@@H]2CCCN2C)cs1 82072389 BMRDFUBISBSQMI-AWEZNQCLSA-N 403.504 2.576 0 1 HFAF CCCNC(=O)N1CC2(CN(CC3CC3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95666207 WDNLCLORCPVUIT-LJQANCHMSA-N 412.534 2.609 0 1 HFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1)NCC1CCCCC1 95904246 PDDJBPVTKKVUSN-ZCNNSNEGSA-N 421.513 2.942 0 1 HFAF CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CCO)C3)ccc1-2 96269657 XOKHAAVSFBDBPB-UHFFFAOYSA-N 411.531 2.976 0 1 HFAF CCOP(=O)(OCC)[C@@H](O)C1=C(N(C)C)C(=O)N(c2cccc(Cl)c2)C1=O 169348853 PKELUVZIDXYOKU-QGZVFWFLSA-N 416.798 2.613 0 1 HFAF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=S)c2ccccc2)[C@H]1O 254145287 LSOPCVDIXDXVAS-BOQPXBONSA-N 402.468 2.594 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)cc(C)c3[nH]2)[C@@H](C)O)cc1 586939530 VSSNNFIXQSJCFT-DIFFPNOSSA-N 409.895 2.934 0 1 HFAF Nc1nc(O)c2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2n1 587178877 NJIXFIMDNHYWJG-UHFFFAOYSA-N 421.120 2.931 0 1 HFAF Cc1cnc(Cl)c2nc(-c3c(I)c(C(=O)O)nn3C)[nH]c12 587180517 STIHWJDAYMEXLC-UHFFFAOYSA-N 417.594 2.623 0 1 HFAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587229360 ALANKBASBSSQDV-HOTGVXAUSA-N 424.505 2.659 0 1 HFAF COc1ccc(C)cc1C(=O)CCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587786428 GUCRFXPIVBSFJM-UHFFFAOYSA-N 401.488 2.946 0 1 HFAF COC(=O)C[C@@]1(C(C)(OC)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587790663 HFBVLSPZRRSQDO-DYZYQPBXSA-N 404.276 2.890 0 1 HFAF Cc1cc(Br)cc2c1N(C)C(=O)[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962908295 VAKPCOHGTRWNIR-KXBFYZLASA-N 419.250 2.716 0 1 HFAF CN1[C@H]2COC[C@H]1CC(NC(=O)c1cn(C(C)(C)C(F)(F)F)c3ncccc13)C2 1772585184 HBWPTSVPNGDZPO-ZIAGYGMSSA-N 410.440 2.925 0 1 HFAF CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2c(F)cccc21 1857560695 MHUHBFWBFPMBFQ-UHFFFAOYSA-N 413.474 2.798 0 1 HFAF CC[C@]1(C)C(=O)[C@H](CO)[C@@H](c2c(O)c(C)c(C)oc2=O)c2c1oc(C)c(C)c2=O 2356332233 BENLGGSSMMCRCK-XDEPDNQISA-N 402.443 2.523 0 1 HFAF CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1C(=O)O 2356532678 UBDWLHPISVQREF-PMACEKPBSA-N 411.502 2.685 0 1 HFAF CCCCn1c(C)c2c(c1C)C(=O)N(C[C@H](O)CN1CCc3ccccc3C1)C2=O 1659202 BABRJAPXMIIIDA-HXUWFJFHSA-N 409.530 2.920 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1OC)C[C@H](O)C(C)(C)O2 14658534 HMSVODXGAMBTER-KRWDZBQOSA-N 414.410 2.963 0 1 HFAF biogenic Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NC(C)C)oc2ccccc2c1=O 28524435 MAMULDGFWKLIPY-SFHVURJKSA-N 420.465 2.536 0 1 HFAF O=C(NCCc1ccc(F)cc1)c1ccc(N2CCN(c3ccncc3)CC2)nc1 45334465 BFSLLBKODNPHIU-UHFFFAOYSA-N 405.477 2.915 0 1 HFAF CC[C@@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207615 ZVNVZBHOSHVAKV-QGZVFWFLSA-N 410.449 2.719 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2 95703478 AKVWJNLHFWAHRF-FXHFHYMISA-N 424.545 2.862 0 1 HFAF Cc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cncnc2)cc1 100106334 JSIMPWYOEMCFCS-VTYHHJSWSA-N 406.511 2.581 0 1 HFAF CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(N3CCCC[C@H]3C(N)=O)cc1OCC2 144042737 WZVXHFIWIPAIRG-SFHVURJKSA-N 421.505 2.626 0 1 HFAF NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 169307867 ZJQFBQHCTDDCKX-UHFFFAOYSA-N 404.300 2.768 0 1 HFAF Cc1cnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(F)cn3)nn(C)c2=O)s1 221924631 DGYBKMNGWPNFNG-OCCSQVGLSA-N 401.467 2.874 0 1 HFAF COC(=O)c1cc2[nH]c(CNS(=O)(=O)/C=C/c3ccc(C)cc3)nc2cc1OC 586940863 IMRGTPVBYQPKOO-CMDGGOBGSA-N 415.471 2.757 0 1 HFAF CCOc1ccccc1[C@@](N)(c1nc2ccc(-n3cnnn3)cc2[nH]1)C(F)(F)F 587093001 PYZVQDLJERHWNH-QGZVFWFLSA-N 403.368 2.702 0 1 HFAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587223329 CCQRBUHIRGYVBV-AWEZNQCLSA-N 418.457 2.706 0 1 HFAF CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1nccs1 36387792 MAXAGHRKQVEAIH-UHFFFAOYSA-N 422.511 2.543 0 3 HFAF CC(C)NC(=O)c1cc([C@@H](O)CN[C@H](C)CCc2ccc3c(c2)OCO3)ccc1O 26992128 SJJYEXTXIRCXTN-QRWLVFNGSA-N 414.502 2.903 0 1 HFAF CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(O)C3)c2c1Cl 95592732 RFJYSGXGOFEMTN-UHFFFAOYSA-N 413.894 2.844 0 1 HFAF COc1cccc(CN2CC3(CN(C)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)c1 95867652 GNIDWYRZNCPJRK-OAQYLSRUSA-N 407.514 2.918 0 1 HFAF O=C(C1CCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)NC1CCCC1 95869354 PNKSFAIANOTRBV-SFTDATJTSA-N 411.546 2.870 0 1 HFAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN[C@H](CO)C2)cc1 144182699 BNRHMRYRONRUHO-BDNZGDGKSA-N 419.573 2.779 0 1 HFAF COCCOC1CN(C(=O)c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)C1 144710719 XQPIYUFDXKSHGE-FQEVSTJZSA-N 407.388 2.953 0 1 HFAF O=C(Nc1ccc(N2CCN(C(=O)[C@H]3CCOC3)CC2)cc1)N1Cc2ccccc2C1 166855873 PFIBCMUJBUNAFB-FQEVSTJZSA-N 420.513 2.919 0 1 HFAF C[C@@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1F 205035374 ANMJVGXWOKBOPT-OUZNOSRWSA-N 421.436 2.796 0 1 HFAF O=C(CCc1nc2cnc(C(F)(F)F)[nH]c-2n1)Nc1nnc(-c2ccncc2)s1 587024376 XQNDIHRLKQDWCB-UHFFFAOYSA-N 420.380 2.808 0 1 HFAF Nc1nc([C@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cs1 587379683 ZNTWBHFIVBSXBK-BEFAXECRSA-N 400.387 2.909 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CO[C@]4(CCN(C(=O)OC(C)(C)C)C4)C1)[C@@H](C2)C3=O 587443876 MMVFJZHDRFHXMS-ARBPTSGCSA-N 401.459 2.981 0 1 HFAF Cn1nc(C(=O)O)c2c1CC[C@@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583155 TXGBKUUCOLTTSO-VGSWGCGISA-N 406.394 2.713 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C=C(CN1CCCC1)OCC2=O 587595603 PDWJHDIHMQAGOK-REWPJTCUSA-N 407.422 2.672 0 1 HFAF CC(C)[C@](O)(c1cncnc1Nc1ccc(F)cc1)C1CCN(S(C)(=O)=O)CC1 1772575205 QACIMFFLJVLDSQ-HXUWFJFHSA-N 422.526 2.875 0 1 HFAF COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)nc3)n2)cc1 1857645778 NKCMBXOIBIVSTB-UHFFFAOYSA-N 402.414 2.994 0 1 HFAF CS(=O)(=O)c1ccc(CN2C[C@@H](F)[C@H](OCc3nc4ccccc4[nH]3)C2)cc1 2356299723 NNQDDWBEGAMPGF-VQIMIIECSA-N 403.479 2.706 0 1 HFAF CO[C@@H]1C=C(CC[C@]2(O)[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@]32C)C(=O)O1 2356611927 NXRPMVSGYGPUIP-GXBKKEMYSA-N 424.534 2.728 0 1 HFAF CSCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12 2356867454 WRYJBSGACXCXQR-PZJWPPBQSA-N 421.522 2.871 0 1 HFAF Cc1ccc(N(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1 5068288 HJXSWAOYRDGICA-MRXNPFEDSA-N 416.528 2.816 0 3 HFAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)NCC2CCOCC2)O3)cc1 61908764 JCYFVNHLUHXKTD-HSZRJFAPSA-N 409.486 2.943 0 3 HFAF COC(=O)c1ccc(S(=O)(=O)N2CCC(NC(=O)CCC3CCCC3)CC2)cc1 201475828 KUIZZFQOTLSLPK-UHFFFAOYSA-N 422.547 2.713 0 3 HFAF N=C(N)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=N)N)cc3)cc2)cc1 28354514 CTQZULQMEBBXGY-UHFFFAOYSA-N 402.410 2.693 0 1 HFAF Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@]2(=O)OCc3ccccc3O2)C[C@H]1F 29345030 RGTPCJQKGORYNJ-QIYDTOSDSA-N 421.325 2.768 0 1 HFAF CC(C)(C)c1cc(C(=O)N2CCN(c3cnccn3)CC2)n(Cc2ccccc2)n1 45302307 YVHRXTQDYRUALL-UHFFFAOYSA-N 404.518 2.981 0 1 HFAF Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4cccc(CN)c4)c3)cc21 73276623 FRPZGUXMMODSGM-UHFFFAOYSA-N 415.497 2.750 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccccc1 82133904 JUMFKERWFDPZSP-UHFFFAOYSA-N 421.476 2.803 0 1 HFAF CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccccc1)c1ccccc1O2 95596917 PRLRUWLTLSQZPC-UHFFFAOYSA-N 407.514 2.973 0 1 HFAF CC(C)NC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 100132134 RQSGWEWNBBBFJM-OKZBNKHCSA-N 410.356 2.792 0 1 HFAF CNS(=O)(=O)c1cnc(Nc2ccccc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146783843 MWOHFBJFNIUARD-UHFFFAOYSA-N 409.471 2.580 0 1 HFAF O=C(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)[C@@H]1CCCO1 223671299 VBTINMVLNUOXED-HIFRSBDPSA-N 410.503 2.645 0 1 HFAF CC(=O)O[C@H]1[C@@H]2CC(=O)[C@@H]3c4ccoc4C[C@@H]([C@H]32)[C@@]2(C)C(=O)CCC(C)(C)[C@]12O 238773115 VNHUSIPNEGYFJQ-FPXAMBPJSA-N 400.471 2.813 0 1 HFAF C[C@]12CC[C@H](O)C[C@H]1CC[C@H]1C3=C[C@H](O)[C@H](c4ccc(=O)oc4)[C@@]3(C)C[C@@H](O)[C@@H]12 255261761 QWIZXLUOMFHCEL-FTCYBQLOSA-N 400.515 2.989 0 1 HFAF CCOC(=O)c1ccc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2c1 586924897 CCVVNKJIEDBTIU-UHFFFAOYSA-N 400.456 2.959 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2c1 587091324 IHWODEXPYMBUEQ-UHFFFAOYSA-N 400.382 2.816 0 1 HFAF CC(C)(C)OC(=O)N(Cc1nc2nc(Br)c[nH]c-2n1)C[C@H]1CCCO1 587196881 XZUOEUJIBJYNEO-SNVBAGLBSA-N 412.288 2.983 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2ccc(Br)c(O)c2[nH]1 587566323 GUPJPVUATULIPT-UHFFFAOYSA-N 415.284 2.950 0 1 HFAF Nc1ncc(-c2nc(N3CCOCC3)c3ccc(Nc4ccccn4)cc3n2)cn1 653713222 IGYQVMNKVFQSFS-UHFFFAOYSA-N 400.446 2.644 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(OCc4ccc(F)cc4)C3)n2)c1 1772656117 BTDRECGTAURJBR-UHFFFAOYSA-N 408.437 2.519 0 1 HFAF COc1ccccc1CN1C[C@H](C(=O)N(CCO)Cc2cccs2)CCC1=O 12710857 NDPHBGZCCLSKAY-QGZVFWFLSA-N 402.516 2.516 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)CCc1ccccc1 61906478 AVEQLYYEZIXCNE-FQEVSTJZSA-N 420.918 2.769 0 3 HFAF CCc1nc2ccc(C(=O)N(C)CCCN(C)C)cn2c1N(C=O)CCC(C)C 61930165 FHAZXOBCGPTZBI-UHFFFAOYSA-N 401.555 2.929 0 3 HFAF O=C1c2ccccc2[C@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1ccco1 95599254 ZSUWPKCVZUSFNH-HXUWFJFHSA-N 415.409 2.772 0 3 HFAF CC(=O)N1CCC(N2C[C@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)CC1 15675082 ALMUZBGPEYTTKJ-AEFFLSMTSA-N 422.888 2.572 0 1 HFAF biogenic CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)C(C)(C)C)CC3)cc21 26170140 IHTXWGXFRUBLQT-UHFFFAOYSA-N 417.481 2.596 0 1 HFAF C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1F 28224901 LTYHVZKKAHOLFU-CLAHSXSESA-N 421.350 2.781 0 1 HFAF Cc1ccc(NS(=O)(=O)c2cc3c(cc2N[C@H](C)CO)NC(=O)CC3)cc1C 73196709 FTLNYBCPHCLODH-CQSZACIVSA-N 403.504 2.782 0 1 HFAF CC(=O)NCCn1c(-c2cccnc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187235 YPCLVNUQEIFGSE-UHFFFAOYSA-N 419.464 2.818 0 1 HFAF COc1ccc(CNc2nc(N3CCN(c4ncccn4)CC3)ncc2C)cc1OC 82213010 FXMTVAGALCJUNN-UHFFFAOYSA-N 421.505 2.531 0 1 HFAF CNC(=O)c1nc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)cnc1N 95577241 RPTNIXINXWPCJL-UHFFFAOYSA-N 417.878 2.540 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688459 KXQBGTLFJGTYSJ-GQIGUUNPSA-N 420.554 2.654 0 1 HFAF CC(C)CN(C[C@@H](O)COc1ccc2[nH]ccc2c1)S(=O)(=O)c1ccc(N)cc1 139743343 XJUNMDMAWOQFLA-GOSISDBHSA-N 417.531 2.837 0 1 HFAF COc1ccc(NC[C@@H]2C(=O)N(C(=O)c3cc4ccccc4oc3=O)N=C2C)cc1 169351914 ZMXAVFQLWVRSGB-SFHVURJKSA-N 405.410 2.888 0 1 HFAF CC(C)N1CCN(c2cc(-c3n[nH]c4ccc(-c5cnn(C)c5)cc34)ncn2)CC1 212106390 KRTSQETXIHTMBJ-UHFFFAOYSA-N 402.506 2.951 0 1 HFAF Cn1cnc2ccc(-c3cc(NC[C@H](O)CN4CCc5ccccc5C4)ncn3)cc21 220904177 AASZPEPHMNGDED-FQEVSTJZSA-N 414.513 2.861 0 1 HFAF CC[C@H](c1nc2ccc(C(N)=O)cc2[nH]1)n1cc(I)c(C)n1 587184614 JMTGVKWMPLTQKD-CYBMUJFWSA-N 409.231 2.771 0 1 HFAF CCN(CC)C(=O)CN1C(=O)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21 587398007 DHBQCFURPHWYCL-QHCPKHFHSA-N 407.470 2.653 0 1 HFAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587414694 UYJREOALBZMCAC-YCRPNKLZSA-N 414.483 2.564 0 1 HFAF CCOC(=O)C[C@]1(c2cnccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586738 JISNRZCZLAOCOP-SIKLNZKXSA-N 406.394 2.993 0 1 HFAF COc1cc2c(cc1OC)[C@H]1C[C@]3(CC(=O)N1CC2)NCCc1c(C(=O)O)cccc13 963130572 JYFFDWSADBPLDY-NTKDMRAZSA-N 422.481 2.663 0 1 HFAF Cc1cc2c(S(=O)(=O)N3CCN(C(=O)C4CCCCC4)CC3)cccc2cn1 1857555876 KMSPVEXFUZRNGQ-UHFFFAOYSA-N 401.532 2.956 0 1 HFAF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H]2CCCC[C@@H]2O)[nH]1)C1CC1 1857656593 DNYYBCNJEMMGNA-ZLDLUXBVSA-N 422.455 2.722 0 1 HFAF C[C@@H]1CCCC=CC=C[C@H](O)C[C@@H](O)[C@H](O)C=CC=C[C@H](O)CC=CC=CC(=O)O1 1857765242 NRAXHZVAYZPXKQ-XNBWIAOKSA-N 418.530 2.663 0 1 HFAF CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCc1ccccc1 27857469 KFJLKUAEJPSKRU-OAQYLSRUSA-N 406.530 2.682 0 1 HFAF COc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cc2)cc1OC 38268479 FWKHGEZFKZDQBI-UHFFFAOYSA-N 409.485 2.967 0 1 HFAF OCc1cccc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1 45253039 BXRMHHSERKBUGT-UHFFFAOYSA-N 422.485 2.569 0 1 HFAF CCOCCO[C@@H]1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)[C@@]1(O)CC 84687978 JJZPLRABIUYZJG-RPWUZVMVSA-N 422.481 2.932 0 1 HFAF O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CCC1 101584526 ITWJZICNFXKTSL-QAGAJWLYSA-N 412.534 2.614 0 1 HFAF Cc1cc(-c2ccccc2)nn1-c1ccc(=O)n(CC(=O)NCCc2ccccc2)n1 103280237 LDEUJSBJGKLHON-UHFFFAOYSA-N 413.481 2.763 0 1 HFAF CC1=NN(C(=O)c2cc3ccccc3oc2=O)C(=O)[C@H]1CNc1ccc(C(=O)O)cc1 169351894 QRUPOMJNOWRCFH-KRWDZBQOSA-N 419.393 2.578 0 1 HFAF Cn1c(C(=O)N2[C@H]3CC[C@H]2[C@@H](N=c2cnc(C(F)(F)F)c[nH]2)C3)nc2ccccc21 473179411 LDBAPVXACDXXHS-WHOFXGATSA-N 416.407 2.662 0 1 HFAF O=C(c1ccc2nc(CCCCc3cccc(O)c3)[nH]c2c1)N1CCN(CCO)CC1 586896761 XKZCOAGJKTWBEQ-UHFFFAOYSA-N 422.529 2.584 0 1 HFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C(F)(F)F)cnc4[nH]3)c2N)C1 586955689 SDPLWSVEZJFLCO-UHFFFAOYSA-N 411.409 2.544 0 1 HFAF CCn1cc(Br)c(Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)n1 587001478 YCMQBPDVOJRURN-UHFFFAOYSA-N 403.328 2.884 0 1 HFAF CCCc1c(O)ccc2c1O[C@](C(=O)OCC)(c1csc(NC=O)n1)CC2=O 587495779 UAXUKQCIGJUJKH-IBGZPJMESA-N 404.444 2.793 0 1 HFAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C(C)=O)c4ccoc4C[C@@H]3[C@]12C 2356456882 UOELDQSKHYIUSX-GTBRHLCBSA-N 404.503 2.994 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)c1cccc(F)c1 61903428 SRTRICSRANMGEU-GOSISDBHSA-N 410.854 2.589 0 3 HFAF CCC(=O)N1CCN(CC/N=C/C2=C(O)C[C@@H](c3ccc(OC)cc3)CC2=O)CC1 8683584 RTILPBSSCKKYBA-WCIBBKAISA-N 413.518 2.579 0 1 HFAF COC(=O)c1[nH]c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2c1CCN(C)C 13605915 MWKYXHSTYDWVTR-UHFFFAOYSA-N 419.481 2.897 0 1 HFAF C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Br)cc1 27193069 APNOLVYKRWUIRX-NSHDSACASA-N 418.295 2.732 0 1 HFAF COc1cccc(C2(O)CCN([C@@H](C)[C@@H](O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 28952127 XOZYJPDXACCQDE-QMHKHESXSA-N 410.514 2.985 0 1 HFAF C[C@H](N)C(=O)NCc1cccc(-c2nn(C)cc2-c2nnc(-c3ccccc3)o2)c1 40875425 SQWNQGVRZCOCSD-AWEZNQCLSA-N 402.458 2.768 0 1 HFAF O=C(C(=O)N1CCN(C(=O)c2c(F)cc(F)cc2F)CC1)c1c[nH]c2ccccc12 45287197 KZHMIIONCYVBJQ-UHFFFAOYSA-N 415.371 2.753 0 1 HFAF C[C@@H](CC(=O)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12)C(=O)O 59764040 YTHNLQXRJHZHMM-QMMMGPOBSA-N 400.339 2.576 0 1 HFAF biogenic Cc1cccc(CNC(=O)[C@H]2CN(Cc3nc(-c4ccccc4)oc3C)CCO2)n1 71334913 XOJZSDAQSVCFRY-OAQYLSRUSA-N 406.486 2.871 0 1 HFAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1)NCC1CCCCC1 95677800 PGYGWAGYUXBZHY-AQNXPRMDSA-N 419.497 2.718 0 1 HFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95904565 CHRDAOUUFIVDBE-IKGGRYGDSA-N 415.317 2.548 0 1 HFAF CCn1c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)nc2c3ccccc3nc-2c1O 102338590 ZANKOWUMMZJNGR-BETUJISGSA-N 400.504 2.990 0 1 HFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(C3=CCCCC3)cc21 205480920 DJCYGVLLUPYKLN-IEBWSBKVSA-N 412.578 2.972 0 1 HFAF CC1(CNC(=O)N2CCn3c(Cl)c(-c4cccc(F)c4)c(C(N)=O)c3C2)COC1 223386057 GKBSAEFUSZHUEQ-UHFFFAOYSA-N 420.872 2.608 0 1 HFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299883218 QYHGHVQIQNAHFM-VCOUNFBDSA-N 421.497 2.962 0 1 HFAF COc1cc2c3c(c1)OC1(CCN(C(=O)c4ccc(C(=O)O)cc4)CC1)[C@@H](C2)C3=O 587437609 KETFMGGXVIPRCY-KRWDZBQOSA-N 407.422 2.816 0 1 HFAF CO[C@@H]1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)C1 653676803 BIHMZTPOSJGNLH-UXUKBGGZSA-N 418.448 2.546 0 1 HFAF CC1=C(C(=O)Nc2ccc3n[nH]cc3c2)[C@H](c2ccc(F)c(C(=O)O)c2)NC(=O)N1 653825260 SJWYJDDFSFWNTR-KRWDZBQOSA-N 409.377 2.667 0 1 HFAF O=C(O)[C@@H]1[C@H]2C[C@@H]([C@H]1C(=O)O)[C@]1(C2)NC2(CC2)Cc2ccc(Br)cc21 961317084 DXRLYGFCURPSNG-JLQNKXGHSA-N 406.276 2.764 0 1 HFAF CC[C@@]1(C2(C(=O)OC)CCOCC2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960458 GMBRVYRGFNEVKF-ORAYPTAESA-N 417.836 2.792 0 1 HFAF CCC(C)(C)[C@@]1(c2ccccc2OC)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963218463 IGQUFMVVXIPSDY-LLJLJFOGSA-N 422.529 2.856 0 1 HFAF CC(C)NCC(=O)N(C)CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 1857747099 SSODUPULGGGWDM-UHFFFAOYSA-N 404.414 2.590 0 1 HFAF CC(C)c1nc(CNC(=O)[C@@H]2CCC(=O)N(CCc3ccc(Cl)cc3)C2)no1 12718495 IRJWGPJDOCYKGE-OAHLLOKOSA-N 404.898 2.944 0 3 HFAF COCc1cn(C[C@@H](C)n2c(=O)c3ccccc3n2Cc2cc(C(C)C)no2)nn1 199229284 UATYSAJSQMQCES-OAHLLOKOSA-N 410.478 2.962 0 3 HFAF COc1ccc(CCN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2106959 KMKGOFLOEJZZRU-XMMPIXPASA-N 403.482 2.861 0 1 HFAF biogenic C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccccc3)C2)C1 15942389 KMLLVZXSZHLJHM-CGBFIWBNSA-N 407.580 2.799 0 1 HFAF O=C(N[C@H]1CCC[C@H]2O[C@@H](O)[C@H](Cc3ccccc3)N2C1=O)OCc1ccccc1 26400334 ZGAOPMPDDPLYIS-ITTUMRLJSA-N 410.470 2.580 0 1 HFAF COc1ccc(CN([C@@H]2CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F 28957805 ZDWNXPOJYVWOFW-MRXNPFEDSA-N 412.870 2.567 0 1 HFAF O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cc(F)ccc21 66252829 MYMQTWBDRQCMIH-UHFFFAOYSA-N 418.368 2.898 0 1 HFAF O=c1cc(N2CCOCC2)[nH]c(Cc2nc3ccccc3n2Cc2ccccc2)n1 84759460 SGTFKNUJAAEBRH-UHFFFAOYSA-N 401.470 2.595 0 1 HFAF O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866123 JYVWDYFMTQIIBZ-FIXSFTCYSA-N 413.477 2.560 0 1 HFAF NS(=O)(=O)c1ccc(N2C(=O)CS[C@H]2c2ccccc2Br)cc1 96917039 HOIHVJJCEPDSAS-HNNXBMFYSA-N 413.318 2.875 0 1 HFAF COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1 138161561 YHDXBPYQYJDDGG-UHFFFAOYSA-N 402.476 2.678 0 1 HFAF CSc1ccc(/C=C/S(=O)(=O)Nc2ccc(F)cc2S(N)(=O)=O)cc1 148639561 BEVKWSHWIMEENI-CMDGGOBGSA-N 402.494 2.608 0 1 HFAF COC(=O)[C@@H](C[C@@H]1C=C2OCOC2=CC1)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC 169369196 QDUBPFJNGXKXDZ-OAGGEKHMSA-N 416.426 2.718 0 1 HFAF Cc1ccc(S(=O)(=O)N(C)C)cc1-c1ccc(F)c(CN[C@@H](CO)C(C)C)n1 204414706 ZDWYJSQRXSXPGD-FQEVSTJZSA-N 409.527 2.553 0 1 HFAF O=S1(=O)Nc2c(cc(NCCN3CCOCC3)c3cccnc23)-c2ccccc21 205637946 UUUZUUKIYGTKDS-UHFFFAOYSA-N 410.499 2.760 0 1 HFAF COc1ccc(C(=O)Nc2cc(F)c(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 220650202 HVCZGNSWVDCRHX-UYJYQFFCSA-N 424.354 2.815 0 1 HFAF Cc1ccccc1C(C)(C)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587955723 UUXACOQFDBBCKS-UHFFFAOYSA-N 406.530 2.947 0 1 HFAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCOCCO 4206643 MLPJSTCUXSHLLD-AZUAARDMSA-N 418.877 2.566 0 1 HFAF CCN1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 28570705 IZYDTQJGWHVRAI-UHFFFAOYSA-N 408.477 2.821 0 1 HFAF Cn1c(=O)[nH]c(N2CCC(C(=O)c3ccccc3)CC2)c(Cc2ccccc2)c1=O 28708006 HWBKVSJEPQPOTJ-UHFFFAOYSA-N 403.482 2.764 0 1 HFAF COC(=O)CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818290 JCZOAHKBYUXOQS-CYBMUJFWSA-N 417.874 2.744 0 1 HFAF Cc1cc(C)c2c(c1)CO[P@@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 29217811 JYKKHTPNZTYTKR-DUOAEJKSSA-N 420.358 2.649 0 1 HFAF O=C(Cn1sc2ccccc2c1=O)NCc1cn(CSc2ccccc2)nn1 73240534 FWVOITRDVTYIMC-UHFFFAOYSA-N 411.512 2.721 0 1 HFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C 95716873 LLMNQPSCMWCCMN-QINHECLXSA-N 408.564 2.584 0 1 HFAF CC(=S)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1cccnc1 96921503 ULPXLLUUIQEVBQ-KRWDZBQOSA-N 408.568 2.741 0 1 HFAF O=C(c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCCOCC1 112942180 KOYHJRUIXSBKQA-UHFFFAOYSA-N 423.494 2.689 0 1 HFAF O=C(NCC(F)(F)F)c1cnn2ccc(N3CCC[C@@H]3c3cncc(F)c3)nc12 169704218 IESPWTFFLPDHJL-CQSZACIVSA-N 408.359 2.897 0 1 HFAF C[C@]12CC[C@@H](O)C[C@@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](O)[C@@H](O)CCC(=O)O)CC[C@H]12 261496566 JHBLUEHIRYMJOU-DDAQSXFKSA-N 424.578 2.564 0 1 HFAF endogenous,in-man O=C(OCCCc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1 1772571115 AZJOXTPQQSSFBP-FQEVSTJZSA-N 402.516 2.942 0 1 HFAF COc1cccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCOCC2)c1 1772602582 NKNMLEWRAZXMIQ-UHFFFAOYSA-N 414.483 2.921 0 1 HFAF O=C(NCCCN1CCOCC1)c1csc(=Nc2cc(F)c(Cl)c(F)c2)[nH]1 1857557101 ZJGLDUQJVGWHPX-UHFFFAOYSA-N 416.881 2.692 0 1 HFAF O=C1COCCN1c1ccc(Nc2nc(Cl)nc(=NC3CCCCC3)[nH]2)cc1 1857630020 XVHDQOOJDFMLRQ-UHFFFAOYSA-N 402.886 2.798 0 1 HFAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@H]2C[C@H]1C(=COC)C(=O)OC 2356452140 GOOQGTUGASFJCR-SRFGJNCWSA-N 414.502 2.709 0 1 HFAF COc1ccc([C@H](CO)[C@@H]2CO[C@@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC 2356674783 UTAPGNJNRTZWOG-ORQYLMBXSA-N 418.486 2.793 0 1 HFAF O=C1[C@H](Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccccc1 61959778 YKCNZAYQTOOPIU-FQEVSTJZSA-N 415.497 2.883 0 3 HFAF COc1ccc([C@@]2(O)c3ccccc3C(=O)N(C)[C@@]2(O)c2ccc(OC)cc2)cc1 1648555 PAGDRAMRAMMAND-DNQXCXABSA-N 405.450 2.871 0 1 HFAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccsc1 4040592 FDJNVSRXIJJTTM-QMIHWGKISA-N 400.548 2.972 0 1 HFAF CCCCc1ccc(Nc2nc(OC)c3ncn([C@@H]4C[C@@H](O)[C@@H](CO)O4)c3n2)cc1 31870955 OTROSNUIYVJQDG-ZACQAIPSSA-N 413.478 2.562 0 1 HFAF CC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)OC(C)(C)C)[C@H](C)CN(C)C2=O 95660957 CMAVZXZZJOTZMZ-CXAGYDPISA-N 405.495 2.981 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C)C[C@@H]1C 95693535 AADVJQLQUVDEBP-RZQQEMMASA-N 420.554 2.652 0 1 HFAF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874918 PCYHNEHKQZPWLJ-YTFSRNRJSA-N 414.571 2.928 0 1 HFAF NC(=O)[C@@H]1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CCC3)[nH]n2)n1 96285830 WKMYUHUMKWPSCQ-SFHVURJKSA-N 403.490 2.866 0 1 HFAF COCCCC[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@H]12 299811336 JUBNREDNCJVLEE-YKLSGYJWSA-N 417.502 2.716 0 1 HFAF OCCc1cnn(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)c1 473179739 QYSJJGXAYRFXTJ-UHFFFAOYSA-N 408.437 2.861 0 1 HFAF NC(=O)c1ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2c1 586999865 JNACKPPIZNOJHX-UHFFFAOYSA-N 400.188 2.903 0 1 HFAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cncnc4[nH]3)ccc2s1 587034153 PQFYJOQFLCLKFR-UHFFFAOYSA-N 411.443 2.900 0 1 HFAF Cc1c(I)cnn1[C@H](C)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587182110 LJUBWMWGAMPZJF-SSDOTTSWSA-N 408.203 2.864 0 1 HFAF NS(=O)(=O)c1cccc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c12 587224955 TYJZLXKWBCWFDR-SFHVURJKSA-N 406.467 2.730 0 1 HFAF CC(=O)N[C@H](O)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587755055 LRYWSNBIGLNMRA-CXWAGAITSA-N 407.283 2.821 0 1 HFAF CCC12CN3CCN(CC(C3)[C@@]13N[C@H](C)Cc1cc(Br)c(F)cc13)C2 587791586 MDXRCOUQRGHUDT-HZWQSJRVSA-N 408.359 2.975 0 1 HFAF C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)NC(=O)[C@@H](N2CCOCC2)S3)[C@@H]1C 618007500 ZLWYFZLXWPYNTK-PBOVLVJJSA-N 403.548 2.944 0 1 HFAF Cc1cc(NC(=O)Cc2cccc3ccccc23)n([C@@H]2NC(=O)[C@@H]3CCC[C@H]3N2)n1 618016585 FGEYMMGHRDKFHH-PWHSHALESA-N 403.486 2.870 0 1 HFAF CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12N[C@@H]1CC[C@H]1c1ccc(OC)cc12 962990972 CODTVRIEWWZUCS-FAGZOMQFSA-N 402.491 2.781 0 1 HFAF COc1cc2c(cc1OC)[C@H]1C[C@@]3(CC(=O)N1CC2)NCCc1c(C(=O)O)cccc13 963130569 JYFFDWSADBPLDY-DVECYGJZSA-N 422.481 2.663 0 1 HFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(Cn2cnc(Br)c2)cc1 1772651765 WAMZMCYLWLEKJM-UHFFFAOYSA-N 424.324 2.845 0 1 HFAF COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cc(OC)c(OC)c(OC)c1 1857667859 BCEKMFDRYRTAMF-INIZCTEOSA-N 419.499 2.917 0 1 HFAF CNC(=O)Nc1sc2c(C)cc(NS(=O)(=O)c3cccs3)cc2c1C(N)=O 1857766542 JHUFUBHHRXXZRG-UHFFFAOYSA-N 424.529 2.922 0 1 HFAF COc1ccc2c3c1O[C@@H]1[C@H](OC(=O)c4cccnc4)CC[C@@H]4[C@@H](C2)N(C)CC[C@]314 538075 GTGRMWCOZHEYRL-OUOVLLRUSA-N 406.482 2.985 0 1 HFAF biogenic COc1cc2oc(=O)c(CC(=O)NCC3CCC(C(=O)O)CC3)c(C)c2cc1OC 2122353 BFVQRTZFQMHSTN-UHFFFAOYSA-N 417.458 2.668 0 1 HFAF biogenic CCc1cc(C(=O)NC[C@@H]2Cc3cccc(-c4ccc(C(=O)OC)cn4)c3O2)no1 12023031 OPGXCKRHNOOYNB-INIZCTEOSA-N 407.426 2.819 0 1 HFAF CC(=O)O[C@]12CC=C(C)[C@H](O)C[C@@]13CC[C@@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O 15117000 GFNSUMXEBWZIRI-HHWRAHCNSA-N 404.459 2.688 0 1 HFAF biogenic,in-vitro CCOC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@H](O)CNC(C)C 25978279 AINRQOUXWHLLIM-OAHLLOKOSA-N 406.504 2.915 0 1 HFAF CN1CC[C@@]2(CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)C1 26377880 XZSUYNSXCWZUAL-OAQYLSRUSA-N 403.429 2.845 0 1 HFAF NCc1ccc(CCCNCCNS(=O)(=O)c2cc3ccccc3s2)cc1 34804673 RFMZEAQBWBSUBB-UHFFFAOYSA-N 403.573 2.861 0 1 HFAF COc1c(O)cc(NC=O)c(O)c1CC[C@@H]1Cc2c(Cl)c(O)cc(O)c2C1=O 45334822 JGUJWCBMOVEVHK-MRVPVSSYSA-N 407.806 2.727 0 1 HFAF CCSCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O 45387791 IJMAVXFBRNVRRG-UHFFFAOYSA-N 410.499 2.872 0 1 HFAF CC(=O)N1CCC[C@@]1(Cc1cccc(S(C)(=O)=O)c1)C(=O)OCc1ccccc1 49069246 HJCRYMYFOUCOGQ-JOCHJYFZSA-N 415.511 2.757 0 1 HFAF CC1(C)c2[nH]nc(NC(=O)c3cccs3)c2CN1C(=O)N1CCN2CCC[C@H]2C1 114182190 YGRSDJVMUKDBOE-ZDUSSCGKSA-N 414.535 2.674 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(Cl)ccc4-n4nccn4)C[C@@H]3C2)n1 116828242 GEMAIVSIEYUQIM-HZPDHXFCSA-N 423.908 2.536 0 1 HFAF Cn1c(OC[C@H](O[C@H]2CCCCO2)c2ccccc2)nc(-c2ccncn2)cc1=O 146500101 MZKZWPIZMPASPM-FPOVZHCZSA-N 408.458 2.901 0 1 HFAF COc1cnc(C(=O)Nc2cccc([C@]3(C(F)(F)F)CCSC(N)=N3)c2)cn1 147082452 PGXPQOXTAQHLQV-INIZCTEOSA-N 411.409 2.947 0 1 HFAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccoc1 299878314 IVMXHRWYNFWPBO-BQFCYCMXSA-N 401.850 2.810 0 1 HFAF O=C(O)c1cccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586941970 GJHJZAUTIYYYIH-UHFFFAOYSA-N 416.278 2.564 0 1 HFAF O=S(=O)(NCc1nc2cc(Cl)ncc2[nH]1)c1ccc(Br)s1 586942968 SOCZHHLSYLYROZ-UHFFFAOYSA-N 407.702 2.914 0 1 HFAF N=c1[nH]c2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)nc-2c(Cl)[nH]1 587001071 FDPFCEPAKSGCGC-VIFPVBQESA-N 406.675 2.857 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)c(F)c2)(C(O)O)N1 587723780 CGJXVDYZNMBHFE-CQLKUDPESA-N 402.210 2.955 0 1 HFAF COc1cc2c(cc1OC)[C@]1([C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6C1(OCCO1)[C@H]53)N(C)[C@@H](C)C2 962561637 DMJWTENERSJPLE-BAIOFBSSSA-N 409.526 2.906 0 1 HFAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)c2cccc(N)c2C(=O)c2cccc(N)c21 962933212 SOXUHAMIYRCILT-VWLOTQADSA-N 412.493 2.535 0 1 HFAF Cn1nc(-c2nc3ccc(N4CCOCC4)cc3n2Cc2ccccc2)ccc1=O 1772608637 OSIREAAFQVPAQI-UHFFFAOYSA-N 401.470 2.682 0 1 HFAF N=c1[nH]c(C(=O)Nc2cc(-c3cnc(OC4CCNCC4)nc3)ccc2Cl)co1 1857576344 XRCGBJGLLLFZPH-UHFFFAOYSA-N 414.853 2.581 0 1 HFAF COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](OC)[C@H]2OC)cc(OC)c1O 2356528596 APZMLQFLMSYDCT-CBGDNZLLSA-N 420.458 2.850 0 1 HFAF C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1 13478953 LMHGTFXMHZOOSA-IWCMXBGSSA-N 424.501 2.507 0 3 HFAF O=C(NCCCN1CCCC1=O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 2493901 RFLOJWXLOXEJSF-DHIUTWEWSA-N 417.509 2.652 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)C1Cc2ccccc2C1 26985669 FICXRFUBZSZAJC-CRNWMQCFSA-N 400.515 2.878 0 1 HFAF COc1cc(=O)n(Cc2nc3cc(CN)ccc3n2CCCCO)c2ccccc12 28824451 YHMXSHOKEFVRRZ-UHFFFAOYSA-N 406.486 2.639 0 1 HFAF CS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(O)nc12 28954116 YFJDLZNHABYACJ-UHFFFAOYSA-N 420.196 2.654 0 1 HFAF CN1CCC(n2nc(C(N)=O)c3c2-c2nc(Nc4ccccc4)ncc2CC3)CC1 49125408 ZDEIBVDDZHUQLD-UHFFFAOYSA-N 403.490 2.548 0 1 HFAF COc1ccc(NC(=O)Nc2nc3cnn(C)c3c3nc(-c4ccco4)nn23)cc1 73221683 IORKPLVQKDZOMP-UHFFFAOYSA-N 404.390 2.924 0 1 HFAF Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1 95874937 DQONZGXXCUBKLF-RJGXRXQPSA-N 414.571 2.846 0 1 HFAF CC(C)CS(=O)(=O)N[C@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1 96168551 WLROKZSWFFYSGB-JSGCOSHPSA-N 421.441 2.544 0 1 HFAF Cc1nn(C2CCCCC2)c2sc(C(=O)NCCN3C(=O)CN(C)C3=O)cc12 114713564 RVIAOSIUKPAVHB-UHFFFAOYSA-N 403.508 2.535 0 1 HFAF Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4cn[nH]c(=O)c34)cc(F)cc12 147031152 KKAPKMWCARZXPG-LSDHHAIUSA-N 423.452 2.519 0 1 HFAF NS(=O)(=O)c1ccc(-c2ccc(OC[C@H](O)CCc3cccnc3)cc2)s1 149624086 AGMQZFZTECJDGQ-MRXNPFEDSA-N 404.513 2.830 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cccc(O[C@H]2CCOC2)c1 226105471 GGQKMNMZJGIESS-IHETXDGRSA-N 414.462 2.523 0 1 HFAF CN(C)C(=O)CCC[C@@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)/C2=C\C(=O)O 473224146 IUXUZRJZQSFDSE-DWBFBTNXSA-N 412.530 2.940 0 1 HFAF O=S(=O)(c1ccc2nc([C@@H]3Cc4ccccc4S3)[nH]c2c1)N1CCOCC1 587042670 VQLUACRMAGXYHV-SFHVURJKSA-N 401.513 2.973 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Cl)cnc3[nH]2)c1 587232450 XDQZCRQGMSCCHN-UHFFFAOYSA-N 401.854 2.559 0 1 HFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CC(N)=O)c2ccc(Cl)cc21 587461354 KBHGHTJFGKGBRZ-NRFANRHFSA-N 414.845 2.691 0 1 HFAF CCOC(=O)[C@@]1(c2cnc(OC)nc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587774355 MRTJPIOHRAPWFE-YPMLDQLKSA-N 424.270 2.728 0 1 HFAF COc1ccc2c(c1OC)[C@@H](c1nnc(N)s1)N(C(=O)c1ccccc1N)CC2 963149071 DGGWXNGJZKIFAL-INIZCTEOSA-N 411.487 2.508 0 1 HFAF CC(C)(O)COCC(C)(C)N=c1[nH]c(-c2c[nH]nc2C(F)(F)F)nc2cnccc12 1857554397 DPGFQGKHNLBSLC-UHFFFAOYSA-N 424.427 2.834 0 1 HFAF O=S(=O)(NC[C@]1(O)CCOc2ccc(F)cc21)c1cccc(Br)c1 1857564089 DWZPMCWYCQYURL-MRXNPFEDSA-N 416.268 2.537 0 1 HFAF C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(Cl)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O 1857595753 OANFNBCSQAJHPK-RZSKSGGJSA-N 417.310 2.830 0 1 HFAF COc1ccc2c(=NC3CC4(C3)CC(Oc3ncccc3C(N)=O)C4)[nH]ccc2c1 1857615365 OFFZQHFIVRJHSO-UHFFFAOYSA-N 404.470 2.961 0 1 HFAF CN=c1nc2c(c[nH]1)c(-c1ccc(N3CCN(C)CC3)cc1)nn2CC1CCCC1 1857642104 AKWLDQDWZNJYKL-UHFFFAOYSA-N 405.550 2.899 0 1 HFAF CCOc1ccc2ccccc2c1NC(=O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O 3874468 PLIGJUHHTJAZTH-IDHHARJASA-N 414.483 2.940 0 3 HFAF biogenic,in-man CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4051158 FEIIVMGZLGSCFM-AVCGJXAMSA-N 421.497 2.914 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4154501 PQTSJGQZCHGVPG-KAGYGMCKSA-N 421.497 2.962 0 1 HFAF CC(C)N(C)C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O 28822758 MHGBQBOLQZGDLP-UHFFFAOYSA-N 407.474 2.644 0 1 HFAF CC(C)CC(=O)N1CCNC[C@@H]1C(=O)NCCSCc1c(F)cccc1Cl 45195546 ZAIHVKPVIGTDKK-QGZVFWFLSA-N 415.962 2.675 0 1 HFAF Nc1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cn1 64512461 LCINLBPMHQKROO-UHFFFAOYSA-N 416.485 2.752 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ncccc3C)OC[C@H]2C)c1 68205480 KQIRIHYIACIXAE-QZTJIDSGSA-N 407.474 2.588 0 1 HFAF O=C(C1CCCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)c1cccnc1 95794677 LLJZRPQVTFULKA-VXKWHMMOSA-N 419.525 2.843 0 1 HFAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95904185 ORCQCPFPPURYAF-AABGKKOBSA-N 413.474 2.754 0 1 HFAF Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4cn(C)cn4)C[C@@H]2N3)cc1 100107280 GBXUWCGQPRBUAL-VTYHHJSWSA-N 408.527 2.524 0 1 HFAF CN1C(=O)[C@H]2C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)=NO[C@H]2C1=O 102901295 FIWCVNRQFZGNPV-QFBILLFUSA-N 406.829 2.910 0 1 HFAF CNc1nc(Nc2cnn(C3CCN(C4COC4)CC3)c2C)ncc1C(F)(F)F 103260621 ZIEBOMWLUGWKRY-UHFFFAOYSA-N 411.432 2.821 0 1 HFAF Cc1n[nH]c(N)c1-c1nc2ccc(CNc3cccc(S(N)(=O)=O)c3)cc2s1 114398110 VJFIYDBGQUIIMI-UHFFFAOYSA-N 414.516 2.837 0 1 HFAF O=S(=O)(c1ccc2nc(CCCCc3cccc(O)c3)[nH]c2c1)N1CCOCC1 586896258 NCOKHGIJBFCCLQ-UHFFFAOYSA-N 415.515 2.855 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(Br)c(F)c2[nH]1 586929466 DJRQSMQYNXXDNE-UHFFFAOYSA-N 414.256 2.999 0 1 HFAF CCOC(=O)CNc1ccc(-c2nc3cc(C4=C(C)CC(=O)NN4)ccc3[nH]2)cc1 587225266 PBHMIZVXQNXBAD-UHFFFAOYSA-N 405.458 2.960 0 1 HFAF CC1=C[C@]2(CC(=O)N1CC(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587340335 HDCOXAPKBWBYIK-IFMALSPDSA-N 411.385 2.850 0 1 HFAF CCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442975 SCJJFXDKKSMGEM-LQNXUBFPSA-N 410.422 2.990 0 1 HFAF CCOC(=O)CNc1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587570929 JXCFHMFWIJYWIR-NQIIRXRSSA-N 421.409 2.860 0 1 HFAF O=C(O)c1cccc2c1NC(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594563 LUSGKGFYEZWALE-OPAMFIHVSA-N 403.346 2.900 0 1 HFAF Cc1ccc([C@@]2(CC(=O)C(=O)O)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962966324 LWKWZUVCCUIOTD-JLTOFOAXSA-N 423.799 2.813 0 1 HFAF O=C(N[C@H]1CCC[C@H]1Oc1cnc(C(F)(F)F)cn1)c1ccccc1-n1nccn1 1772606994 VMURNTXERFEPNC-DZGCQCFKSA-N 418.379 2.806 0 1 HFAF Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(N)(=O)=O)c3)nc1N2C 1772615006 MQRSCABUHVHPJU-UHFFFAOYSA-N 424.486 2.534 0 1 HFAF NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(F)cc3)n2)cc1 1911572172 PHXUIYLXHHIVBB-UHFFFAOYSA-N 418.475 2.982 0 1 HFAF COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)NCc2ccccn2)c(OC)c1 4127614 LEZRGZQBGYDUTI-XSRQCEPYSA-N 407.470 2.792 0 1 HFAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccn3nccc3c2)CC1 13491629 CNARPAZVQVCVGJ-UHFFFAOYSA-N 407.518 2.675 0 1 HFAF Cc1cccc2c1N(C(=O)N1CCOCC1)Cc1c(-c3noc(C4CC4)n3)ncn1-2 13745319 BIBRQTYVULTGSH-UHFFFAOYSA-N 406.446 2.880 0 1 HFAF COc1cc2c(cc1OC)[C@@H](O)[C@H]1c3c(c(OC)c(OC)c(OC)c3-2)CCN1C 26976391 VYTSKBJAUKIOPN-RTBURBONSA-N 401.459 2.973 0 1 HFAF O=C1NC(=O)[C@H](c2cc(Cl)ccc2S(=O)(=O)NCCCCc2ccccc2)N1 28224241 PTBOMEDDOJHOHX-KRWDZBQOSA-N 421.906 2.522 0 1 HFAF CN1CCN(c2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)CC1 34870517 TVNLTLVELNFOFF-UHFFFAOYSA-N 408.369 2.611 0 1 HFAF CCOC(=O)[C@H]1C[C@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 34891704 QKPTUCFQCDCYBQ-PLQHRBFRSA-N 409.895 2.693 0 1 HFAF COc1c(-c2cc3n(c2)C[C@@H](C)NC3)c(F)cc2c1N(C1CC1)C[C@@H](C(=O)O)C2=O 45300928 DRWCTHHBIPDDQX-BDJLRTHQSA-N 413.449 2.660 0 1 HFAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCCCN(C)C)cs1 82069250 ZADGKHXUZCQZOU-KRWDZBQOSA-N 403.548 2.932 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82198579 QIVMLVVYJCTSOP-DJLRPNLXSA-N 402.535 2.977 0 1 HFAF CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CCF)[C@H]2O5 100660192 XXLQXKSFJACPFR-AQNXCUMESA-N 417.521 2.947 0 1 HFAF N[C@@H](Cc1ccccc1)C(=O)OCCCN1N=C2c3ccccc3CC[C@H]2CC1=O 103297161 KSNXUDGDOYUXFI-FPOVZHCZSA-N 405.498 2.689 0 1 HFAF COc1cccc([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)c1 104020407 OPTBOKUUJOGIDP-MRXNPFEDSA-N 401.422 2.642 0 1 HFAF COc1cc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)ccn1 140965389 WRMCIPDJJHVWPU-WQMGSUCASA-N 420.513 2.871 0 1 HFAF Nc1ncc(-c2ccc3c(N)n[nH]c3c2)c(N2CCC3(CCNC3=O)CC2)c1Cl 143716958 CGELUDGKNGUGSC-UHFFFAOYSA-N 411.897 2.549 0 1 HFAF O=C(NCCN1CC[C@@H](n2c(=O)[nH]c3ccccc32)[C@@H](F)C1)c1ccc(F)c(F)c1 299818953 AQTISJBZVLTTCT-FUHWJXTLSA-N 418.419 2.623 0 1 HFAF COC(=O)c1cc(Br)c2[nH]c(CS(=O)(=O)C3CCCC3)nc2c1 586924222 LUSPLLLTABZKFE-UHFFFAOYSA-N 401.282 2.969 0 1 HFAF COc1ccc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c(I)c1 587180157 NXCARZIXGUYBJF-UHFFFAOYSA-N 401.595 2.651 0 1 HFAF O=C(O)c1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587598911 YWXWVPXZBUWOKV-JTSKRJEESA-N 403.346 2.900 0 1 HFAF CCOc1ccc(-c2nn(C(=O)c3cnn[nH]3)c(=O)c3ccccc23)cc1OCC 587671254 ZSXNAPVSKFCXCQ-UHFFFAOYSA-N 405.414 2.668 0 1 HFAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2cnc3ccc(Cl)nn23)N1 962635843 KNTLWGKPLFRKFU-NHYWBVRUSA-N 412.755 2.970 0 1 HFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(F)c1 2356460837 MFAMKOPKRDIIKY-IDPBPBMLSA-N 404.530 2.768 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)c1cccc(F)c1 61902984 FWYLAJDGQWPULZ-GOSISDBHSA-N 410.854 2.589 0 3 HFAF CC1(C)O[C@H]2O[C@@H](C(=O)N3CCCC[C@@H]3c3cccnc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 2095002 JSEMXVOQOIOVDZ-KMBCLYMLSA-N 418.490 2.532 0 1 HFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCCC3)c21 2459234 KEEFJCKWIOOHDI-UHFFFAOYSA-N 401.326 2.923 0 1 HFAF N=C(N)c1cccc(/C=C/C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 12355107 JKDFPVVULZXZIM-MDWZMJQESA-N 420.494 2.937 0 1 HFAF Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3cccnc3)ccc21 13473161 OLUCHTLWIWOPOV-UHFFFAOYSA-N 420.498 2.644 0 1 HFAF CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82199006 MWXOSRKHXOVQJM-GEDDFEBSSA-N 402.535 2.718 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(C)cc3)cc1)[C@@H]2CO 95866100 HKFCWGCWKVJALL-GIWBLDEGSA-N 407.514 2.753 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@H]1CO 95903851 WDUVHVIOJYCESZ-KURKYZTESA-N 409.914 2.676 0 1 HFAF CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4ncc(F)cc43)nnc21 205090117 LJTIZJZDFQRQOA-UHFFFAOYSA-N 407.384 2.704 0 1 HFAF Cc1csc([C@@H]2O[C@H](C)Cn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)n1 209512006 CNCKYRDNFIDMGV-BFUOFWGJSA-N 422.510 2.979 0 1 HFAF COc1cc(C(=O)O[C@H]2CC(C)=C[C@@H](O)[C@@]3(C)C(=O)C[C@@](O)(C(C)C)[C@H]23)ccc1O 238769718 OBKNOQAROVHENZ-NIXOPGGZSA-N 418.486 2.620 0 1 HFAF O=C1CCCc2c1sc1nc(C(=O)N3CCN(C4CCCC4)C(=O)C3)c(Cl)n21 299852390 RBZYICACINEASH-UHFFFAOYSA-N 420.922 2.795 0 1 HFAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cncc(Br)c3[nH]2)cc1 586925760 JKHAXUIKFVFINA-UHFFFAOYSA-N 408.277 2.939 0 1 HFAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(N3CCN(C)CC3)cc2[nH]1)C(C)C 586932201 CBXRTVGBPSFDDG-LJQANCHMSA-N 407.584 2.731 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(SC)cc3[nH]2)[C@@H](C)O)cc1 586933975 AGEHPHWKSPEUTH-PIGZYNQJSA-N 407.517 2.694 0 1 HFAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(N)ccnc5[nH]4)nc3n2)cn1 587131246 YAACPDQKRADTHA-UHFFFAOYSA-N 424.419 2.584 0 1 HFAF COc1cc2c3c(c1)O[C@](CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)[C@@H](C2)C3=O 587449695 RBHVYDQHYFPIGM-HRAATJIYSA-N 416.451 2.606 0 1 HFAF C=CC(=O)N1CCC(Nc2ncnc(N(C)C)c2C(=O)c2ccc(OCC)cc2)CC1 653825927 RAGJXBQDCGJKOB-UHFFFAOYSA-N 423.517 2.761 0 1 HFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OC)cc2)[C@H]1NC(C)=O 1857770842 YSTUYVQJSWGHSL-PWRODBHTSA-N 404.507 2.647 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCC(C)CC2)cc1 2356300240 FJFQXIVLZMHREO-NJYVYQBISA-N 405.608 2.716 0 1 HFAF COc1cc([C@H](c2cc(O)c3c(c2)OCO3)[C@H]2COC(=O)[C@H]2C)cc2c1OCO2 2356467695 AGAANQSMHDUWGU-IMQJOWEQSA-N 400.383 2.799 0 1 HFAF CC(=O)N[C@@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1)[C@H](C)c1ccccc1 13309513 HGSOUJPIFSDBKJ-RDDRPJCPSA-N 413.470 2.749 0 1 HFAF in-man NS(=O)(=O)c1ccc(NC(=O)NC(=O)c2ccc(F)cc2Cl)c(Cl)c1 13673953 GIUCOCXFAPSPDG-UHFFFAOYSA-N 406.222 2.742 0 1 HFAF O=C(c1ccc(F)cc1)C1CCN(CCCn2nc3n(c2=O)CCCCC3)CC1 29561459 PIIBTNNZRKMORK-UHFFFAOYSA-N 400.498 2.895 0 1 HFAF COCCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2cc(OC)ccc2CN1 58568667 QUSZKYCDXDOFEK-OAQYLSRUSA-N 422.485 2.764 0 1 HFAF O=C1N(Cc2ccc3c(c2)OCO3)c2ccccc2[C@@]1(O)c1ccc2c(c1)OCO2 71341328 SSXBXBDBNATLRV-QHCPKHFHSA-N 403.390 2.927 0 1 HFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)NCc3ccco3)cs2)c1 82082959 RYVHAZWLALEZFL-LBPRGKRZSA-N 415.471 2.855 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C2=O 95668071 GQKMEBDXNYRVIF-JXXFODFXSA-N 405.539 2.861 0 1 HFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1 95716833 DRYIZASVXTYFJQ-WHSLLNHNSA-N 413.518 2.539 0 1 HFAF Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CN(C)C)nn12 117862364 UEOZMRLAZXOTBI-INIZCTEOSA-N 410.547 2.670 0 1 HFAF NC(=O)c1ccc(N[C@@H]2CNC[C@@H]2c2ccc(OC(F)(F)F)cc2)c2cncnc12 143751250 ZIRLUWNUUJIIGT-RHSMWYFYSA-N 417.391 2.795 0 1 HFAF Cc1cnc(NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1 299823070 CYIRKSOICNWITB-XKQJLSEDSA-N 422.551 2.671 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@]13CCNC3)O2 587397448 ATGFFPSTQWGERL-FGZHOGPDSA-N 401.507 2.902 0 1 HFAF COc1cc2c3c(c1)O[C@](C(N)=O)(c1c(C)nn(-c4ccccc4)c1C)[C@@H](C2)C3=O 587430422 FGLMVXUOVFVTFO-SBUREZEXSA-N 403.438 2.626 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C=C(CN1CCCC1)OCC2=O 587595601 PDWJHDIHMQAGOK-OFNKIYASSA-N 407.422 2.672 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N3CCOCC3)nc2)N1 587775575 TWJDFCKMDPTLPE-DIFFPNOSSA-N 407.287 2.838 0 1 HFAF CC[C@]1(C)CC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)C1=O 653730516 NKLOOOMMEBYWOS-LJQANCHMSA-N 412.317 2.817 0 1 HFAF COC(=O)[C@H](C)[C@]1(c2ccc(OC)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963231580 NFWROXREDUZBTJ-XHCKBEORSA-N 420.465 2.895 0 1 HFAF C/C=C/C(=O)O[C@@H]1C(C)=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]13O)[C@H](C)C[C@@H]1[C@H]2C1(C)C 1857652726 JOQRWEYZMSWPAC-VZVRCSMUSA-N 400.515 2.970 0 1 HFAF COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 4757180 JPOALKJLBLRIIU-IFMALSPDSA-N 413.493 2.996 0 1 HFAF O=C(NCCc1ccccc1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1 4898735 CZROYNGJQGWLJS-UHFFFAOYSA-N 408.849 2.601 0 1 HFAF N=C(N)c1ccc2nc(-c3cccc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1 14956587 AEOYTBFWYXDAMX-UHFFFAOYSA-N 416.441 2.760 0 1 HFAF O=C(CCCCCNC(=O)NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O 36330600 QMPFHYPQDAALDA-IBGZPJMESA-N 403.523 2.991 0 1 HFAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccco1 82081977 MOYHFMJNXVEYPI-SFHVURJKSA-N 411.414 2.734 0 1 HFAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82208391 GPIZCMRDDXXRNZ-MDNKFWRPSA-N 420.550 2.983 0 1 HFAF COc1ccccc1CNc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cn1 199934793 VPANJCICQRTHID-UHFFFAOYSA-N 401.492 2.853 0 1 HFAF NC1=N[C@](c2cc[n+]([O-])cc2)(c2cccc(-c3cn(O)cn3)c2)c2cccc(F)c21 299853084 FMMXLNBBCOMJAO-JOCHJYFZSA-N 401.401 2.571 0 1 HFAF O=S(=O)(NCc1nc2cc3cn[nH]c3cc2[nH]1)c1ccc(Br)s1 586942963 SIVCJZCJVDLEKD-UHFFFAOYSA-N 412.294 2.742 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@@H](C)C(=O)O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584361 XCKPJBXDOHDJCY-KVYZTJHFSA-N 409.394 2.702 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(F)cn3)n2)c1 1772615462 DHUXPQFVWPBKMT-HNNXBMFYSA-N 405.437 2.792 0 1 HFAF O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2cccc(Br)c2)c1 1857585106 OLLRLRVOEOJGFY-UHFFFAOYSA-N 408.279 2.938 0 1 HFAF COCC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3cncn3C)o2)C[C@@H]1C(C)C 2356551241 WDCXLBNINBZRSN-YESZJQIVSA-N 401.511 2.630 0 1 HFAF COc1cc(OC)c(NS(=O)(=O)c2cc(Br)cnc2N)cc1Cl 20467557 BGVFGOBPHITWFA-UHFFFAOYSA-N 422.688 2.898 0 3 HFAF CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N[C@H]1CCC[C@H](C)[C@H]1C 5068006 DIOCMYDOPNWSTE-QDEZUTFSSA-N 424.592 2.935 0 1 HFAF CC(=O)N[C@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1)[C@@H](C)c1ccccc1 13309507 HGSOUJPIFSDBKJ-LDJQPYODSA-N 413.470 2.749 0 1 HFAF in-man COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)CC2=O)CC1 13820852 RMVBZZIASSXTEW-UHFFFAOYSA-N 415.534 2.848 0 1 HFAF CCOC(=O)[C@@H]1CN(Cc2cc(C(=O)O)c(=O)n3ccccc23)Cc2ccccc21 66066458 LKQCZXGZIQSDGD-LJQANCHMSA-N 406.438 2.660 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)NC[C@@H]1C 95679385 LFQBGDDBXZRPNM-MDOVXXIYSA-N 403.523 2.519 0 1 HFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)CCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95728957 AZEFQNZBMHDYOQ-LGBRCTHBSA-N 410.580 2.830 0 1 HFAF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95797364 LKCDYCQBCWISJY-QZNHQXDQSA-N 408.473 2.790 0 1 HFAF C[C@H](NC(=O)[C@@H]1N[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@H]1CO)c1ccccc1 95884608 DEERBQNZFWMEPS-OLHFQXMRSA-N 419.525 2.544 0 1 HFAF NC(=O)COc1cc(=O)oc2cc(OCc3cccc(Br)c3)ccc12 103243525 WAIUJPKKHUQWME-UHFFFAOYSA-N 404.216 2.999 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC 104472201 QPIWVRUQPXDNEM-FJXZDNOTSA-N 402.535 2.662 0 1 HFAF O=C(c1c(F)ccc(NS(=O)(=O)c2ccccn2)c1F)c1c[nH]c2ncncc12 113490176 KDXAZDOPVLUKQU-UHFFFAOYSA-N 415.381 2.663 0 1 HFAF COC[C@]1(C)COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116186327 BMVXHIWDQOUFMP-HXUWFJFHSA-N 423.408 2.682 0 1 HFAF OCC(CO)c1noc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)n1 144936886 ZTGUEDVGPUIKDO-GOSISDBHSA-N 410.323 2.723 0 1 HFAF CS(=O)(=O)N[C@@H]1CCCc2c1cncc2N1CCc2cc(Cl)ccc2C1=O 224482433 ZJEAQGFDHCPBIT-QGZVFWFLSA-N 405.907 2.865 0 1 HFAF CN(C)CCOc1ccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2c1 587127566 XJVCKPJUIKPRBA-UHFFFAOYSA-N 414.409 2.859 0 1 HFAF COc1ccc(NC(=O)C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cn1 587657846 BAXSPVOCKIZECJ-UHFFFAOYSA-N 418.384 2.885 0 1 HFAF CCOC(=O)c1coc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)n1 962699997 FEFDEQQHFSSLBL-YPMHNXCESA-N 402.300 2.698 0 1 HFAF CN[C@H](C)C(=O)Nc1ccc2c(n1)O[C@](C)(CC[C@@H](C)N)C(=O)N2c1ccccc1 1772599737 DOHKHCRVTLBFJC-DOQJBMMISA-N 411.506 2.571 0 1 HFAF Cc1ccc(C)c(OCc2cc(C(=O)N3CCC(N4CCC[C@@H](O)C4)CC3)no2)c1 12029426 ZJQWHLUTWVGAHJ-LJQANCHMSA-N 413.518 2.932 0 3 HFAF COc1ccc2nc(NC(=O)CCCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)sc2c1 4556072 MREIJTGTTULXOE-FRVJLOGJSA-N 411.483 2.831 0 1 HFAF O=C(O)Cn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2 13608919 NONWUVBJQKYHHO-CQSZACIVSA-N 402.447 2.701 0 1 HFAF COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(C)=O)CC2)c(F)c1 35090714 AFLACRRVENIZQO-UHFFFAOYSA-N 402.397 2.703 0 1 HFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(OC)cc4)c3)nc2n(CCC)c1=O 35969456 NKPLNJOYETWKDI-UHFFFAOYSA-N 422.489 2.627 0 1 HFAF CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(C)c3C2=O)ccc1OC 40402658 VPAAJUYHFYEOJO-MRXNPFEDSA-N 417.483 2.784 0 1 HFAF O=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)[C@H]1C[C@@H]1c1ccccc1 72136247 RAIGVSKXRNPXFV-UXHICEINSA-N 402.498 2.796 0 1 HFAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95892263 NZAUZBATINCGFL-IEZWGBDMSA-N 416.474 2.671 0 1 HFAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1scnc12 96906471 LAOYPXQZBFCCPD-MFKMUULPSA-N 413.406 2.671 0 1 HFAF CN(Cc1ccccc1)C(=O)c1ccc(C/N=c2/c(N3CCCC3)c(O)c2=O)cc1 103590344 GTYUADMSLACDLQ-QQTULTPQSA-N 403.482 2.601 0 1 HFAF O=C1CC[C@H](CO)N1CCOc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144854783 LDSBVRBLWIEJQK-XCLFUZPHSA-N 407.388 2.827 0 1 HFAF CCc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)n1 224844164 ZAMFTNWEACEFAR-UHFFFAOYSA-N 400.490 2.635 0 1 HFAF Cc1nc(N)nc2c1cc(-c1ccc(N3CCCC3)nc1)c(=O)n2[C@H]1CC[C@H](O)CC1 261072209 AHQRMXFHEMSOSW-QAQDUYKDSA-N 420.517 2.820 0 1 HFAF C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccco1 299883137 QVPXFXDRMMEVJC-INMHGKMJSA-N 411.506 2.747 0 1 HFAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cnnc(O)c2[nH]1 587140947 KNUQRECUSMCWME-LBPRGKRZSA-N 413.862 2.917 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cccc2cccnc12 653804988 KKGMVNZXAVJAFG-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF NS(=O)(=O)c1ccc2c(c1)[C@]1(CCC2)c2c(Cl)ccc3c2CCN1[C@H]3C(=O)O 962577108 VPFMUMSNICIWOJ-UYAOXDASSA-N 418.902 2.565 0 1 HFAF CNC(=O)COc1ccc([C@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1OC 962631019 IXWVLOGGILMUFV-PEBXRYMYSA-N 414.502 2.803 0 1 HFAF COC(=O)[C@@]1(Cc2ccc3c(c2)C[C@@H](C(C)(C)O)O3)OC(=O)C(O)=C1c1ccccc1 2356815599 CTMIBXKMQNCFFO-UUOWRZLLSA-N 424.449 2.741 0 1 HFAF O=C(O)c1cn(-c2ccc(F)cc2)c2c(F)c(N3CCNCC3)c(F)cc2c1=O 5933470 UZMFIWOHBVVVQV-UHFFFAOYSA-N 403.360 2.516 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1O)C[C@H](C(C)(C)O)O2 14658497 XYXFJJWGCIXAQQ-MRXNPFEDSA-N 400.383 2.660 0 1 HFAF biogenic C[C@@H](c1ccccc1)N1C(=O)C[C@]2(C(=O)N(CC(=O)O)c3ccc(Cl)cc32)C1=O 14976621 KCCHKYLQIKGUPB-QKVFXAPYSA-N 412.829 2.529 0 1 HFAF CN1C(=O)[C@@H](NC(=O)Nc2ccc(N)nc2)N=C(c2ccccc2)c2ccccc21 27434926 NUHBXCAJKDTUGH-HXUWFJFHSA-N 400.442 2.625 0 1 HFAF Cc1nc2cccnc2n2c(-c3cc(O[C@@H]4COCC[C@@H]4O)ccc3Cl)nnc12 145737084 BAZNAGLQESOABE-DLBZAZTESA-N 411.849 2.830 0 1 HFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(OCc3ccccc3)c2[nH]1 586937031 CJOLTUWXDFEMSK-CQSZACIVSA-N 411.487 2.915 0 1 HFAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586958243 GZSLDTQXUQQOQF-NRFANRHFSA-N 423.498 2.863 0 1 HFAF CON[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 1772612676 BHSGEHCPSALEAZ-UPISWOGTSA-N 419.562 2.734 0 1 HFAF CN[S@]1(O)C[C@@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)NC(=N)N1C 1772633492 LIAVENAQWXAHHF-SFHVURJKSA-N 424.477 2.624 0 1 HFAF CCN(CC)C(=O)[C@H](Cc1ccc(OCCN(C)C)cc1)NC(=O)c1ccccc1 1857630964 USKIJWDTBAFYJO-QFIPXVFZSA-N 411.546 2.837 0 1 HFAF NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCCNCC2)c1 1911581695 WAGKMUUJEGTUJT-UHFFFAOYSA-N 413.902 2.714 0 1 HFAF O[C@H]1[C@H](O)[C@@H](CNC2CCCCCC2)O[C@@H]1CNCc1ccc(Cl)c(Cl)c1 2178320189 NGPVOEUHUCODJS-UAFMIMERSA-N 417.377 2.885 0 1 HFAF CC[C@H](CC[C@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC 2356747320 JKSZXOVMARBQHI-NEWSRXKRSA-N 423.554 2.566 0 1 HFAF CCOc1ccccc1C1=NOC[C@@]1(C)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4154008 AVUYUBMHRBUVQZ-OYHNWAKOSA-N 417.506 2.952 0 1 HFAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N[C@H](C)c1ccc2c(c1)OCCO2 6998735 DAUKCLCMZPHCQZ-LLVKDONJSA-N 408.476 2.619 0 1 HFAF COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ocnc1C)CCO2 11788291 MBFWUIGPFVRQEI-GOSISDBHSA-N 413.474 2.545 0 1 HFAF COC(=O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)OC 15268405 YKLDSNGNWJIDLS-HOTGVXAUSA-N 414.410 2.508 0 1 HFAF biogenic COC(=O)[C@@H]1C[C@@H](N(C)C)C(=O)[C@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@@]12C 28524654 QFWDZXVIJNCCSH-AOSTWQBWSA-N 417.502 2.999 0 1 HFAF COc1ccc2nccc([C@@H](O)CN3CCC(NCCNc4ccccn4)CC3)c2c1 45229020 RBGZCYZLKCSPOO-QHCPKHFHSA-N 421.545 2.838 0 1 HFAF CCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2cccs2)c1=O 45384237 VKSAXGJUDYHNDL-UHFFFAOYSA-N 402.426 2.885 0 1 HFAF Nc1nc2ccc(-c3cncc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2n1 84669283 VOKYCRGMSIJYCW-UHFFFAOYSA-N 400.851 2.828 0 1 HFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95904560 CHRDAOUUFIVDBE-YESZJQIVSA-N 415.317 2.548 0 1 HFAF O=C1[C@@H]2[C@@H](C(=O)N1OCCCN1CCN(c3cccc(Cl)c3)CC1)[C@H]1C=C[C@H]2C1 101021547 WMRSRBAGXHRVKS-FVCZOJIISA-N 415.921 2.591 0 1 HFAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cccnc3N2)c(O)c2ccccc21 101788257 VURUOBCIIMYEDX-UHFFFAOYSA-N 412.471 2.709 0 1 HFAF O=S1(=O)CCN(c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1 113132427 YHYPYJPMEBJZCY-UHFFFAOYSA-N 412.393 2.530 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3ncc(F)cc3F)ccc2F)(C(F)F)COC1 113655803 WTCPZYAUXDJZGB-KRWDZBQOSA-N 400.307 2.599 0 1 HFAF C[C@@H](O)C[C@@H]1C[C@@H](O)/C=C/C=C/C=C\C[C@@H](O)C[C@@H](O)C/C=C\C=C/C=C\C(=O)O1 169293906 SEDBAVXIUFCBOQ-OEMMXRGRSA-N 418.530 2.663 0 1 HFAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)c2cccc(N)c2)CC(=O)O1 169318128 SNQFDHZTBOVQLH-SQQMKQRZSA-N 421.559 2.555 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cc(F)ccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424967 YWKFDKCOIZCVOX-SPLOXXLWSA-N 402.349 2.749 0 1 HFAF Cc1cc(C)cc(OCc2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587564583 LQXLDBDVAIKDNI-UHFFFAOYSA-N 408.502 2.509 0 1 HFAF CC(C)N=c1[nH]cc(C(=O)N(C)C)nc1N1CCC(Oc2ccc(F)cc2F)CC1 1857559867 DEHQYDLXFOLMPC-UHFFFAOYSA-N 419.476 2.747 0 1 HFAF C[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)N[C@@H]3CCCC[C@H]3C)cc2NC1=O 6893531 TZVKZIGQSJUKFM-VNHYZAJKSA-N 410.561 2.978 0 3 HFAF CC(C)Nc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1 61927939 SOEOPFCQMOEQPR-DLBZAZTESA-N 416.913 2.692 0 3 HFAF CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1 95548108 PDLCZMJGQMFCKD-AYMMHLMVSA-N 416.543 2.872 0 3 HFAF COc1cccc(S(=O)(=O)N2C[C@H]3C(c4c(F)cccc4Cl)=NO[C@H]3C2)c1 263590294 JCDAMVYXVMOWGK-CJNGLKHVSA-N 410.854 2.911 0 3 HFAF CC(C)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 13444845 WUAKHYKTJKHZOM-GOSISDBHSA-N 401.551 2.579 0 1 HFAF CCN(C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1OC 13493908 VETCZJKUAKLERV-SFHVURJKSA-N 420.513 2.985 0 1 HFAF CCN1CCC[C@@H]1CNCc1cc2c(OC)c(OC)c(OC)cc2nc1N(C)C 20149477 ISFVIWQJYCPGOA-MRXNPFEDSA-N 402.539 2.901 0 1 HFAF O=C1Nc2ccc(-c3ccsc3)cc2C(=O)N2CCN(C(=O)c3ccco3)C[C@H]12 25207957 RQCMCOYDMWJRTE-QGZVFWFLSA-N 407.451 2.927 0 1 HFAF biogenic CC(=O)CCC(=O)Nc1ccc2c(Cl)c(OCCSC(=N)N)oc(=O)c2c1 28756325 UZVQBJLAQPGVGT-UHFFFAOYSA-N 411.867 2.760 0 1 HFAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 32264008 IHPSAIGCKPYNDR-BDJLRTHQSA-N 417.845 2.661 0 1 HFAF biogenic O=C(NCCc1cccc(F)c1)c1ccc(N2CCN(c3ccncc3)CC2)cn1 45186813 WLVRCTGGHJBDLY-UHFFFAOYSA-N 405.477 2.915 0 1 HFAF CCCCOCCCNC(=O)[C@H](C)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82082863 IZVVDTQCQAASCP-AWEZNQCLSA-N 417.462 2.512 0 1 HFAF CCCCNc1nc(N2CCN(c3ncccn3)CC2)nc2cc(OC)c(OC)cc12 82129005 WQHQWTWTVLZSPY-UHFFFAOYSA-N 423.521 2.976 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@@H]1CO 95903848 WDUVHVIOJYCESZ-FGTMMUONSA-N 409.914 2.676 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1nccs1 146119055 DZOSHSRDYDVALG-DZGCQCFKSA-N 402.520 2.980 0 1 HFAF Nc1nc(-n2ncc3ccncc32)nc(NCc2cncs2)c1Br 211886503 JGLSQVKAGHSSJI-UHFFFAOYSA-N 403.269 2.624 0 1 HFAF CNS(=O)(=O)c1ccc(CCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 586946287 JAHDWRPJSPXIAE-UHFFFAOYSA-N 419.816 2.670 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(OC)c(C)cc3[nH]2)c1 587230196 GAUBVXJDTODDOX-UHFFFAOYSA-N 410.474 2.827 0 1 HFAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](C)NS(C)(=O)=O 587860530 ZDPDIPCTEVOXSJ-VIFPVBQESA-N 406.291 2.834 0 1 HFAF C[C@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)Nc3ccc(F)cc3)CCN21 2356740533 PJDSVYAADDKKCK-FYYLOGMGSA-N 412.509 2.611 0 1 HFAF Cc1ccsc1CCNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12 6868376 UGNAVGVJAOZZSP-UHFFFAOYSA-N 415.544 2.694 0 1 HFAF O=C(Cn1ccnc1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 12316927 NFYZVGCHUNEBMC-XMMPIXPASA-N 422.573 2.770 0 1 HFAF O=C(c1ncc[nH]1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 13738826 IAIUUZOKWHEOBW-OALUTQOASA-N 408.502 2.597 0 1 HFAF COc1cc(OC[C@H](O)CN2CCN(c3cccc(C)c3)CC2)cc(OC)c1OC 26746386 KHSLNNBHTFGHMJ-LJQANCHMSA-N 416.518 2.583 0 1 HFAF CN[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2C1=O 28523156 CUUMKKLQAZHRPL-NCFVELAGSA-N 403.475 2.656 0 1 HFAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1 28949215 AKNHKXACEANLGI-HNNXBMFYSA-N 407.430 2.682 0 1 HFAF OC[C@H]1O[C@H](n2c(Cl)nc3cc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O 49031299 MLXHGDJUQQDYMN-TUVASFSCSA-N 403.649 2.761 0 1 HFAF CCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3ccccc3OC)cc2)C12CN(C(C)=O)C2 95668157 SBTFYTPEZRWMOD-OFNKIYASSA-N 408.498 2.660 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1CC1CCCCC1 95879284 WFCPYRIONSGENH-XKUOQOOWSA-N 413.562 2.514 0 1 HFAF CCn1ncc2c(N3C[C@@H]4CC[C@@H](C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21 101313163 DPFONBIFXAOZIL-HOTGVXAUSA-N 407.478 2.632 0 1 HFAF C[C@@H]1CCC[C@H](NC(=O)c2ccc(C/N=c3\c(N4CCCC4)c(O)c3=O)cc2)[C@@H]1C 102941437 STWMCHDWLKCUEX-NUXCFRGMSA-N 409.530 2.884 0 1 HFAF COc1cc(-c2nn3c(-c4cnc(N)nc4)cnc3s2)ccc1OC1CCNCC1 118087812 ZOLVBLFHQQAYHY-UHFFFAOYSA-N 423.502 2.636 0 1 HFAF COC1(CO)CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1 222746595 GCQOXKGFFOKJEO-UHFFFAOYSA-N 411.510 2.832 0 1 HFAF CC1CCN(C(=O)C[C@@H](NC(=O)c2csc(-c3ccccc3)n2)C(=O)O)CC1 473148672 GVGWPBFKGSVRMP-OAHLLOKOSA-N 401.488 2.642 0 1 HFAF Cc1cnc(Cl)c2[nH]c(-c3nn(C)c(C(=O)O)c3I)nc12 587180159 NZOKOVUSEKIIAI-UHFFFAOYSA-N 417.594 2.623 0 1 HFAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587258747 RTIMZDUAZJEENF-KRWDZBQOSA-N 423.498 2.782 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1nccc2ccccc12 653779680 ISBVHPIPMJTHFI-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF COc1ccc(CNC(=O)CCS(=O)(=O)Cc2cccc(Cl)c2)c(OC)c1 2964844 PJIMLWHXQGJEHQ-UHFFFAOYSA-N 411.907 2.979 0 3 HFAF COc1ccc(NC(=O)[C@@H]2Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cc1OC 61896280 PLTWFAMRJJPOND-FQEVSTJZSA-N 419.437 2.807 0 3 HFAF Cc1cc(NC(=O)C(=O)Cc2cnc3ccccc3n2)c(S(=O)(=O)O)cc1Cl 1631865 JPKQGBJWBZFFKS-UHFFFAOYSA-N 419.846 2.589 0 1 HFAF C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@](=O)(O)[C@@H](C)N)C(=O)O 2004238 CWJPVKSBGVPXRD-YZVOILCLSA-N 418.430 2.677 0 1 HFAF O=C(NCc1cccnc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(F)cc2)nn1 8254343 GNBAKWASWREXJD-TYPHKJRUSA-N 420.492 2.506 0 1 HFAF biogenic O=C(N[C@@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1)c1ccncc1 25185020 VZTWCWJRNSOQQT-WBMJQRKESA-N 402.813 2.604 0 1 HFAF biogenic Cc1c(O)ccc2c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(=O)oc12 26771962 FYQLFISRIOIOBY-GOSISDBHSA-N 420.421 2.643 0 1 HFAF biogenic CC(C)n1nc(C(=O)NCCN2CCN(C(=O)c3ccccc3)CC2)c2ccccc21 29571549 CYSDOQXAIUAKNW-UHFFFAOYSA-N 419.529 2.805 0 1 HFAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C[C@@H](O)CO 64526401 FVZYMTVLNBTFBC-MRXNPFEDSA-N 416.478 2.785 0 1 HFAF O=C(Nc1ccc2c(c1)OCO2)[C@H]1CN(S(=O)(=O)C2CC2)CC12CCCCC2 65259615 NEFODUBIDBQZIL-MRXNPFEDSA-N 406.504 2.728 0 1 HFAF CS(=O)(=O)N(CCCCCCC(=O)O)CCC[C@@H](O)COc1ccccc1 139897719 WIXWFHQNKGGSHM-QGZVFWFLSA-N 401.525 2.503 0 1 HFAF COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@@H]3COC[C@H]23)OCO4)cc(OC)c1OC 169355887 FWDFUPDYYVFPPF-YQMDMEMYSA-N 400.427 2.883 0 1 HFAF COc1ccc(C(=O)Nc2cc(C)c(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 226079820 DQOXNJQWKGBBDL-VHPWJVAPSA-N 420.391 2.984 0 1 HFAF NCCOCCOCCc1nc2c(Br)ccc(Br)c2[nH]1 587245496 ALIKIBYSYLXUOD-UHFFFAOYSA-N 407.106 2.622 0 1 HFAF CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1ccc(Br)cc1 587367348 WGUOEGRSMACKNE-UHFFFAOYSA-N 404.220 2.971 0 1 HFAF COc1cc2c3c(c1)O[C@@](CCC(=O)NCCC(=O)O)(c1cccs1)[C@@H](C2)C3=O 587449665 GLOPPWPCXURWAC-LHSJRXKWSA-N 415.467 2.771 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N3CCOCC3)nc2)N1 587775577 TWJDFCKMDPTLPE-GTNSWQLSSA-N 407.287 2.838 0 1 HFAF O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cccc(OC4CCCC4)c3)N2C(=O)[C@@H]2CCCN12 963222604 ZDPBDGSGEOXSOC-IRFCIJBXSA-N 406.486 2.578 0 1 HFAF O=C(O)C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@H]1Cc1nc2ccccc2[nH]1 2356305762 DLRSEPAZGJBZSP-JKSUJKDBSA-N 413.499 2.907 0 1 HFAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCCC1)C2 199218196 KYIPVOBZEYUWHO-ZHRRBRCNSA-N 400.475 2.868 0 3 HFAF CNC(=O)N(CCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 5662996 HCSFVQIFIQJOFV-QFIPXVFZSA-N 424.545 2.819 0 1 HFAF COCCNC(=O)[C@H]1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1 6876840 WNUFGHFDEXOYCW-AWEZNQCLSA-N 403.483 2.576 0 1 HFAF Cc1ccc(C(=O)[C@H](C)OC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 13785180 PHFVBFGLQBLXIV-ZAASOBGJSA-N 407.466 2.553 0 1 HFAF CCOC(=O)C1CCN(C(=O)CC[C@]2(Cc3ccc(C)cc3)CCC(=O)N2)CC1 14993215 LUHQZMZYINVISJ-QHCPKHFHSA-N 400.519 2.768 0 1 HFAF Cc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 15943927 DTDDJZHSBWNSLH-UHIXZJCNSA-N 421.588 2.793 0 1 HFAF COC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@@H](O)CNC(C)(C)C 25980177 JUMVVVACUIUKIE-AWEZNQCLSA-N 406.504 2.915 0 1 HFAF O=C(O)C/C=C/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 28476980 QHEFSXWJVQSVIL-IFYRUMPLSA-N 422.905 2.971 0 1 HFAF Cn1cc(-c2cc(C(N)=O)nc3[nH]ncc23)c2cc(OC[C@@H]3CCCNC3)ccc21 34603887 MXILQZGWHQHPOU-CYBMUJFWSA-N 404.474 2.594 0 1 HFAF Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)NCc4ccccc4)cc3)cc2n(C)c1=O 40394461 YZEXEMPZEBDEMA-UHFFFAOYSA-N 418.453 2.659 0 1 HFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(CC)nn3c2)c1F 84653648 BQKBUCDCLNANII-UHFFFAOYSA-N 423.445 2.974 0 1 HFAF CCCN(C)C[C@H]1Oc2ncc(-c3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95711076 BPESNTJMOWBTKP-CBGDNZLLSA-N 412.534 2.706 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(C(=O)CC2CC2)C1 95796239 BWIWIZKOACBQIG-NRFANRHFSA-N 423.557 2.826 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)N(CC3CCCCC3)[C@@H]21 95880704 CXYWWEHVWBDGCF-YWTPEJNNSA-N 413.562 2.514 0 1 HFAF O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NC2COC2)nc1C1CCCC1 101584785 GKRODCLKLNRCSS-SDVNNZJASA-N 412.534 2.614 0 1 HFAF COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](OC)[C@H]2OC)cc(OC)c1O 238781933 APZMLQFLMSYDCT-CSODHUTKSA-N 420.458 2.850 0 1 HFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(C)=O)CC(C)(C)O2 299878501 JEPIPIUNLLHRON-NSHGMRRFSA-N 418.534 2.817 0 1 HFAF CC(C)[C@@]1(CS(=O)(=O)N(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609955 WOVNNVCDAAVSDB-YLJYHZDGSA-N 405.472 2.640 0 1 HFAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(Br)c(Br)cc2[nH]1 587971188 VXHMKZYLHBEEOQ-AYMMMOKOSA-N 404.014 2.587 0 1 HFAF O=C(NCC1(O)CCC1)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12 653785943 UBLVCMJAWALPPL-UHFFFAOYSA-N 401.470 2.915 0 1 HFAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ccc(C(=O)O)o1 963138445 HVWMQBXUNICZOR-MGNBDDOMSA-N 408.432 2.944 0 1 HFAF CCOC(=O)c1cc2n(n1)CC[C@H](C(=O)OCC)[C@@]21NCCc2cc(Cl)ccc21 963392178 YJHVGTXAYHKBKL-IIBYNOLFSA-N 417.893 2.686 0 1 HFAF Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCCC2=O 1772576580 HAAICBIKCYZOKA-UHFFFAOYSA-N 423.542 2.503 0 1 HFAF N=c1[nH]c2c(s1)C[C@@H](n1nc(-c3c[nH]c4nccc-4c3)c3c(N)ncnc31)CC2 1857647237 XQMOTDMBBHSHSS-NSHDSACASA-N 403.475 2.502 0 1 HFAF CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H]1C[C@H](C)[C@H](O)CC=C2C[C@@H](OC2=O)[C@H]1C(C)C 2356380824 RWUCPOWMFTVLIA-WQMQNYNQSA-N 410.507 2.791 0 1 HFAF CON1C(=O)[C@@]2(C[C@H]3N=C(C(C)=Cc4ccco4)[C@H]4[C@H](O)[C@H]2OC[C@H]43)c2ccccc21 2356507552 CNXXPKCQDUHHFM-HLRLVHPBSA-N 420.465 2.748 0 1 HFAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCOCC1)[C@H](c1cccs1)N(C)C2=O 4079318 VMBDWBDYZDWTQT-OALUTQOASA-N 416.499 2.535 0 3 HFAF CCO[C@H](Cc1ccc(OCCN2C(=O)COc3ccsc32)c(OC)c1)C(=O)O 12358233 ZCMNCPFVSPVWQZ-QGZVFWFLSA-N 421.471 2.593 0 1 HFAF O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1)Nc1ccccc1 13489668 SFOPYGCNCVLSTB-RTWAWAEBSA-N 423.586 2.862 0 1 HFAF C[C@H](NC(=O)CN)C(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 26580334 VBKCBMAVSOIYKI-NSHDSACASA-N 408.285 2.651 0 1 HFAF COc1cc2nc(N3CCC(Nc4ccc(C(=O)O)cc4)CC3)[nH]c(=O)c2cc1OC 27524917 ABMZURMMHLEPDD-UHFFFAOYSA-N 424.457 2.719 0 1 HFAF CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1OC 28260993 JJYGMNQCYKVCSO-NSHDSACASA-N 418.275 2.523 0 1 HFAF O=C(c1cccnc1Nc1nc2c(Cl)cccc2s1)N1CCN(CCO)CC1 103287678 WJDKZTXQKVFLSL-UHFFFAOYSA-N 417.922 2.838 0 1 HFAF COc1cccc([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)[nH]c(=O)n3C)c1OC 104008567 VJJBAGZNRGBUMU-HNNXBMFYSA-N 417.421 2.640 0 1 HFAF CNC(=O)c1cc(Cl)ncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701877 YMROZWUAHNCMHS-UHFFFAOYSA-N 424.852 2.548 0 1 HFAF CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(OCC(N)=O)c(OC)c1)CC2=O 587467526 AQKJKWGUUQLYJU-KRWDZBQOSA-N 415.442 2.933 0 1 HFAF COc1ccc(OC)c2oc(=O)c([C@@]3(C)N[C@H](C(=O)O)Cc4cccc(F)c43)cc12 962896142 JAGSHZJMMCPCIF-OYHNWAKOSA-N 413.401 2.812 0 1 HFAF Cn1cc(-c2ccncc2CCC(=O)Nc2ccc(CN3CCOCC3)cc2)cn1 1772598646 RTIFRQDVZMGONB-UHFFFAOYSA-N 405.502 2.886 0 1 HFAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cnc(C4CC4)nc3)CC2)N1 1857548925 XOQJVNRIOQOFPL-GOSISDBHSA-N 422.411 2.553 0 1 HFAF CC(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1 2356382320 WLBWKXFSHADHLE-BXXSPATCSA-N 416.481 2.893 0 1 HFAF CC=C1CN2[C@@H](OC)C[C@@]34C(=Nc5cc(OC)c(OC)cc53)[C@H]2C[C@H]1[C@H]4C(=O)OC 2356588663 ZQAAOVXXPGHCTN-PWIOIEKDSA-N 412.486 2.844 0 1 HFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc21)c1ccc2c(c1)OCO2 2356866418 WPFHDMDNPPUIIT-NRSPTQNISA-N 419.525 2.918 0 1 HFAF CCOC(=O)C1=CN(Cc2cccc(-c3cccnc3)c2)S(=O)(=O)N(CC)[C@@H]1C 61958932 OYQVRACHCGCRIW-MRXNPFEDSA-N 415.515 2.966 0 3 HFAF C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)C1)c1ccccc1 15942383 KMLLVZXSZHLJHM-FTEYMNFISA-N 407.580 2.799 0 1 HFAF COc1ccc([C@@H]2C[C@@H](N3CCN(CCN4CCNC4=O)CC3)c3ccccc32)cc1 26377467 YJQDMAVDLRKARR-BJKOFHAPSA-N 420.557 2.915 0 1 HFAF Nc1c(Cl)cc([C@H](O)CN2CCN(c3cnnc(O)c3Cl)CC2)cc1Cl 26655886 TYSHOYGHURXUHA-CYBMUJFWSA-N 418.712 2.580 0 1 HFAF Cc1cc(C)c2c(c1)CO[P@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 29217805 JYKKHTPNZTYTKR-GZRVVXPKSA-N 420.358 2.649 0 1 HFAF CC(=O)c1cc(OCCc2ccc(F)cc2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1 40917224 TZIGPZUHLMTNGI-FQEVSTJZSA-N 412.461 2.921 0 1 HFAF Cn1cnc2c(NCCCO)nc(-c3cccc(NC(=O)Nc4cccnc4)c3)nc21 49046194 OXXMJXPIUMTMFJ-UHFFFAOYSA-N 418.461 2.864 0 1 HFAF CN1C(=O)N(c2cncn2C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565376 IDPBGPRISDMTAF-LBPRGKRZSA-N 415.803 2.649 0 1 HFAF O=C(C1CCOCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2Cc1ccccc1F 95794777 DGNOTBMHYXHUKB-GOTSBHOMSA-N 424.516 2.794 0 1 HFAF O=C1CN(Cc2ccccc2)C[C@@H]2[C@H](c3ccc(Br)cc3)[C@@H](CO)N12 95795459 ACSAQYGTITWZNF-GGPKGHCWSA-N 401.304 2.620 0 1 HFAF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C(=O)O)cc1)C1=C(O)CC(C)(C)CC1=N2 103663299 JXPYJYRKCUKQFV-OAHLLOKOSA-N 409.442 2.632 0 1 HFAF O=C(Nc1cc(C2CCNCC2)nn1-c1cc(F)cc(F)c1)c1cnn2cccnc12 142434737 SRCXKFCTNWHSCH-UHFFFAOYSA-N 423.427 2.913 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3C[C@H]4CC[C@H](C3)O4)cc2OC)ncc1Cl 147719168 QWPJBTLHACIJGU-CHWSQXEVSA-N 403.870 2.927 0 1 HFAF CCc1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(OCCN(C)C)n2)on1 166239565 JAMDHEBMJGXSJP-UHFFFAOYSA-N 412.498 2.924 0 1 HFAF CC[C@@H]1CN2CC3=C(O)[C@H]4C(OC)=CC=C[C@@H]4N=C3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 169368636 XLCWOXPLSUMKPG-JYKXAWABSA-N 414.502 2.772 0 1 HFAF CNS(=O)(=O)c1ccccc1-c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1 221397437 OJBXGKWICGVWKO-UHFFFAOYSA-N 423.498 2.550 0 1 HFAF COC(=O)C1=C2Nc3cc(OC)ccc3[C@@]23CCN2CC=C[C@@]([C@H](C)OC(C)=O)(C1)[C@H]23 238777524 KOBBJYSJVBQNKE-PFPQXOPDSA-N 424.497 2.771 0 1 HFAF CN1[C@H]2CC[C@H]1[C@H](C(=O)NCCF)[C@H](c1ccc(I)cc1)C2 261172294 TYMDLSGAYXMOMK-YHUYYLMFSA-N 416.278 2.943 0 1 HFAF CN(C)C(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586929458 VBKXFSMOAZWIPT-UHFFFAOYSA-N 406.895 2.739 0 1 HFAF COC(=O)[C@@H]1C(=O)C[C@@H](C(=O)OC)c2nc3cccc4c3c(c21)-c1ccccc1C4=O 587105904 BOHYBEDACQFATB-AUUYWEPGSA-N 415.401 2.932 0 1 HFAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(Cl)ccc2[nH]1 587179959 KGAASROJOIFZDU-UHFFFAOYSA-N 402.579 2.920 0 1 HFAF CCOCCOCc1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587777869 DKNZHSPAGUCLJG-UHFFFAOYSA-N 405.476 2.925 0 1 HFAF COC(=O)c1ccc(N)c([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962622188 AMSQUEHNRFZERU-HOTGVXAUSA-N 410.348 2.642 0 1 HFAF COc1ccc2c(c1OC)[C@H](c1cnc(N3CCN(C)CC3)s1)N(C)[C@H](C)C2 962640006 YHFVJMWEBKWPLE-KUHUBIRLSA-N 402.564 2.878 0 1 HFAF CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCNC)c2cn1 1772631908 IHSQMSICYAUMDD-UHFFFAOYSA-N 422.489 2.884 0 1 HFAF C[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)N[C@H]3CCCC[C@@H]3C)cc2NC1=O 6893530 TZVKZIGQSJUKFM-YDHLFZDLSA-N 410.561 2.978 0 3 HFAF Cc1ccccc1CCNC(=O)Cn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O 6943840 XBOPDXUVKDWJCP-UHFFFAOYSA-N 415.497 2.866 0 3 HFAF O=C(c1cccs1)N1CCC[C@H](c2nc3n(Cc4ccccc4)[nH]nc-3c(=O)n2)C1 104179369 XEANIPKBSDGCQN-HNNXBMFYSA-N 420.498 2.596 0 3 HFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(C)=O)CC(C)(C)O2 2487212 MTZUWFRWZUMYQU-PKOBYXMFSA-N 406.523 2.675 0 1 HFAF COCCOC(=O)[C@@]12C[C@H]3C[C@H](CCOC)[C@@H]1N(CCc1c2[nH]c2ccccc12)C3 3816428 OLFXZBDPKBSIPG-JIQZGXBJSA-N 412.530 2.898 0 1 HFAF in-vivo COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C(=O)[C@@H]1COC(=O)[C@@H]1C2)OCO3 3874995 KHXMONVQVIGKEN-ZIAGYGMSSA-N 412.394 2.636 0 1 HFAF biogenic CN1C(=O)N[C@@H](c2cccc(O)c2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 4035150 KLAHXTAKGDOFHY-WWGRRREGSA-N 400.378 2.900 0 1 HFAF CCC(=O)N1c2ccc(S(=O)(=O)NCCCN3CCC(C)CC3)cc2C[C@H]1C 6730298 JFOSIMVRCRWSQS-QGZVFWFLSA-N 407.580 2.775 0 1 HFAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)C(=O)NC3 13367919 NAYYHXFGJRKHMB-HMOGLNKPSA-N 401.503 2.513 0 1 HFAF biogenic CN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 21289175 APZJVORBGFQNIQ-UHFFFAOYSA-N 417.311 2.867 0 1 HFAF O=C(O)C[C@@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12 25985521 FBAGFKRGNNZVRT-MTQIJDFFSA-N 422.416 2.683 0 1 HFAF O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ncccn2)CC1 27648485 MTXWTNUNMLDZTE-UHFFFAOYSA-N 413.909 2.951 0 1 HFAF CCCc1nc(C)c2c(NS(=O)(=O)C(F)(F)F)nc3ccc(OC)nc3n12 49036116 XQJWKDXYEXGJLE-UHFFFAOYSA-N 403.386 2.809 0 1 HFAF CC(C)[C@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82224304 YLDVPTFSTYWOEX-LJQANCHMSA-N 424.476 2.965 0 1 HFAF O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)c(C3CC3)nn12 84619695 KTMLCPCWNLTDRL-UHFFFAOYSA-N 420.300 2.960 0 1 HFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccccc1 95676051 FRHMAPNXHVZDAK-WDYCEAGBSA-N 417.412 2.800 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccc1)CC31CN(C)C1 95795932 CMPQEJXZZZXPLJ-FQEVSTJZSA-N 405.498 2.560 0 1 HFAF CCOc1ccc(-c2nn(-c3ccccc3)cc2C2=NO[C@H]3C(=O)N(C)C(=O)[C@H]23)cc1 101851070 OJHXMTTXBGABCH-WIYYLYMNSA-N 416.437 2.656 0 1 HFAF COC(=O)[C@@]1(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C[C@H]2C=C[C@H]1NC2 102950590 WAPLHCRZRWGLHB-LQNXUBFPSA-N 422.506 2.837 0 1 HFAF CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5=CCNCC5)cc(C)c4n3)cc12 148233178 JJHDIGSXSSFLNY-UHFFFAOYSA-N 400.486 2.960 0 1 HFAF CC(=O)N1CCC[C@H](Nc2nc3c(-c4cc5c([nH]4)CCNC5=O)cccc3nc2C)C1 223411913 XFNCJVCQFOKSKF-HNNXBMFYSA-N 418.501 2.642 0 1 HFAF COCCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@H]1CCN42 299811335 JUBNREDNCJVLEE-XXPINNNOSA-N 417.502 2.716 0 1 HFAF COc1cccc(Nc2nccnc2NS(=O)(=O)c2cccc(NC(C)=O)c2)c1 299821723 LRZIRTBMTYDCHB-UHFFFAOYSA-N 413.459 2.988 0 1 HFAF CC1(C)O[C@@H]2O[C@@H](Cc3cn4ccccc4nc3=O)[C@@H](OCc3ccccc3)[C@H]2O1 299849767 UZKQGHSZMIRTFW-RYTRXMBJSA-N 408.454 2.699 0 1 HFAF COC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1cc(C)cc(N)c1O2 587396894 WUTWCDAUTVAKIR-VFNWGFHPSA-N 404.463 2.854 0 1 HFAF Nc1ncc(-c2cc(N3CCC4(CC3)COC4)nc(N3CCC3)n2)cc1OC(F)F 653755620 CUKFAHWRCNMCMK-UHFFFAOYSA-N 418.448 2.549 0 1 HFAF COC(=O)c1ccc(CSc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 1857546158 HLEDFKSXNZBWLC-KRWDZBQOSA-N 424.478 2.527 0 1 HFAF CN1[C@H](CCC(=O)N2CCc3ccccc32)CNC(=O)[C@H]2[C@H]1CCN2C1CCCCC1 2356848342 PDTSCEXZWQQWMW-KIFXHHALSA-N 424.589 2.562 0 1 HFAF CC(=O)c1sc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2F)nc1C 3345361 ATDIKKRESXFQGI-CYBMUJFWSA-N 411.480 2.585 0 3 HFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3nccs3)cc2C[C@H]1C 4034947 XLJGSKXSJOLOJI-GFCCVEGCSA-N 407.517 2.633 0 3 HFAF O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131210 ZRMHOMRKKWZJLZ-IBGZPJMESA-N 424.526 2.716 0 3 HFAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@@H]3C[C@@H](O)[C@H](O)[C@@]3(C)CC[C@H]12 254134944 UOLLWPKEKVQFPK-BHRBPIPLSA-N 408.535 2.834 0 3 HFAF O=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2C[C@@]3(O)c4ccccc4N[C@H]3N12 575811 HYHLSEUXMRFVND-KSNOWIBYSA-N 422.444 2.926 0 1 HFAF biogenic C[C@H]1CCC[C@@H](NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)[C@@H]1C 4148761 FHPPXKANOMPQQZ-SQWLQELKSA-N 420.535 2.564 0 1 HFAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCOCCO 4310636 DMKWVKHOVUCENY-LEWJYISDSA-N 422.522 2.843 0 1 HFAF CCOc1ccc(OCC)c(NC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)c1 4757820 BZMXWLXUQHNTEX-LJQANCHMSA-N 418.515 2.809 0 1 HFAF NS(=O)(=O)c1cnc(Sc2ccccc2)c(C(=O)NCCc2ccccc2)c1 39716028 MGWPMEUXUFQQAQ-UHFFFAOYSA-N 413.524 2.853 0 1 HFAF in-vitro CC(=O)Nc1cc(-c2cccc(O[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1 40394635 KWXCLKIPZNZLAX-IBGZPJMESA-N 406.490 2.987 0 1 HFAF CCOc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)[nH]n1 43200396 LHUAYUBPRYGIMX-AWEZNQCLSA-N 401.377 2.552 0 1 HFAF COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(Cl)cc2)cc1 45317944 GENWAOXOZDZWRT-SFHVURJKSA-N 423.922 2.834 0 1 HFAF Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NC[C@@H](O)C3)ccc1=O 72315886 QXYRMVUWXFWUKP-QGZVFWFLSA-N 417.444 2.997 0 1 HFAF Cc1cccc2cc([C@H](C)Nc3ncnc4n[nH]c(C(N)=O)c34)n(C3CC3)c(=O)c12 88345778 MGLYNEZGHJLIBT-NSHDSACASA-N 403.446 2.583 0 1 HFAF C[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1 95573197 CNILFDHVABPDPT-RDTXWAMCSA-N 411.481 2.686 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C)C[C@H]1C 95679406 QIEFXUJKVQCKGY-XFQAVAEZSA-N 417.550 2.861 0 1 HFAF O=C1CN(Cc2ccccc2)C[C@H]2[C@H](c3ccc(Br)cc3)[C@@H](CO)N12 95795457 ACSAQYGTITWZNF-NSHGMRRFSA-N 401.304 2.620 0 1 HFAF O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1 95893815 COUHNWSRZULWJV-FSSWDIPSSA-N 405.498 2.978 0 1 HFAF COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cn1 96271879 FFRLOXKAKNBOMY-UHFFFAOYSA-N 419.187 2.910 0 1 HFAF C[C@H]1C[C@H]1Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101077834 VJLZDIQPCILRNR-STQMWFEESA-N 409.467 2.924 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)n1 116825503 WQKTUXUEOIVLQH-IRXDYDNUSA-N 418.476 2.898 0 1 HFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3ncccc3F)C[C@H]3C[C@H]32)c2ccccc21 144025423 GJYDNWCLCDGWSF-LQAWEQHXSA-N 422.420 2.736 0 1 HFAF Cn1cc(-c2cc(OC(CO)CO)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144913595 UQDRVFSVGDQUKL-HXUWFJFHSA-N 420.387 2.598 0 1 HFAF COC(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1OC 586928865 MMLVANUBGGTAGL-UHFFFAOYSA-N 423.878 2.832 0 1 HFAF O=C(O)C1=C2CCCN2C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347622 PFRCGGXIEJTICO-WMZHIEFXSA-N 423.396 2.994 0 1 HFAF CCCCS(=O)(=O)c1cccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963510348 PYNYLOKWFRCDTQ-ICSRJNTNSA-N 403.500 2.963 0 1 HFAF CC(=O)N1CCc2c(c(-c3cc(CO)cc4ccncc34)nn2C2CCOCC2)C1 1857640235 KWIKREJEUAQYNI-UHFFFAOYSA-N 406.486 2.847 0 1 HFAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@H](NC(=O)C3CC3)[C@H]2c2ccccc2)cc1 2356289408 VFIXXVALOLNGDB-LGVFNWMJSA-N 408.498 2.928 0 1 HFAF Cc1ccc(S(=O)(=O)C[C@@H]2OC[C@H](C)N2S(=O)(=O)c2ccc(C)cc2)cc1 95602782 JQCGTSJMPXVKRO-LPHOPBHVSA-N 409.529 2.513 0 3 HFAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccs1 198622798 QCTBMCHJYCJCJD-QZTJIDSGSA-N 411.527 2.660 0 3 HFAF C[C@H]1CN(C(=O)c2ccc3occc3c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 28826917 VAUYARZNYJPRLX-AWEZNQCLSA-N 424.482 2.844 0 1 HFAF CCCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(CCC)c1=O 28874001 CFJPWHPPEIGURS-UHFFFAOYSA-N 411.506 2.599 0 1 HFAF CCOC(=O)[C@@H]1c2ccccc2CCN1Cc1cc(C(=O)O)c(=O)n2ccccc12 43207350 WOGWDDZYMNKDJP-FQEVSTJZSA-N 406.438 2.660 0 1 HFAF CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1Cc2ccccc2CN1 58581036 XHJYFLXYQPATSO-NRFANRHFSA-N 405.502 2.670 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)NC[C@@H]1C 95679206 OGRDIUCTTXYZOC-CKJXQJPGSA-N 417.550 2.909 0 1 HFAF COc1ccccc1C(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2CC1CCOCC1 95894682 AFQXRQVCBDZENT-AKFKNWHVSA-N 422.525 2.911 0 1 HFAF Cc1onc([C@@H]2CC[C@H](F)CN2)c1COc1ccc(C(=O)NC2CCOCC2)cn1 169685422 FPIAHNKGLMTZIN-YJBOKZPZSA-N 418.469 2.628 0 1 HFAF Cc1ccc(C(=O)O[C@H]2C=C3CCN4Cc5cc6c(cc5[C@H]([C@@H]2O)[C@@H]34)OCO6)cc1 198567910 DZBJVDBWYZDNIA-MYDTUXCISA-N 405.450 2.922 0 1 HFAF Nc1ncc(-c2cc(N3C[C@H]4C[C@H]4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F 221217218 TWDABEJSRHDNBG-AMZBWDOQSA-N 400.433 2.777 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226069978 UBAVZYVTYLAJHH-GSDQYQHOSA-N 411.771 2.715 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587566197 ACCDLSCEHDFNNM-UHFFFAOYSA-N 400.378 2.803 0 1 HFAF CCOC(=O)[C@H](C[C@]1(C)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21)C(C)=O 962631418 KSNIZDCFCARFSV-VBHSOAQHSA-N 417.380 2.558 0 1 HFAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccoc12 1772599731 CRWKEBJXJAPXRE-FOIQADDNSA-N 402.491 2.889 0 1 HFAF COc1ccc2c3c1O[C@@H]1[C@H](OC(=O)c4cccnc4)CC[C@H]4[C@@H](C2)N(C)CC[C@]314 2356331218 GTGRMWCOZHEYRL-OYJBOQTQSA-N 406.482 2.985 0 1 HFAF COCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ccc1N1CC[C@@H](O)C1 199270390 LUBBRAYHJTWYQN-VQIMIIECSA-N 405.539 2.850 0 3 HFAF CCCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12 2464750 GJSDBEWHRZHTME-UHFFFAOYSA-N 405.520 2.623 0 1 HFAF NC(=O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21 13601406 XRRNCLAJRJOMNE-CQSZACIVSA-N 423.213 2.869 0 1 HFAF COc1cccc(N2CCN(C[C@@H]3CN4C(=O)N(C)c5ccccc5C4=N3)CC2)c1 26284621 YJCFSIFFOXKBKT-QGZVFWFLSA-N 405.502 2.518 0 1 HFAF COc1cc(CC(=O)OC[C@H](COCc2ccccc2)COC(C)=O)ccc1O 26742242 YSTGEKZPNGKOAL-LJQANCHMSA-N 402.443 2.883 0 1 HFAF Nn1c(S[C@H](C(=O)O)c2ccccc2)nc2ccc(Br)cc2c1=O 40863020 PFGXJDTYIGQGBP-ZDUSSCGKSA-N 406.261 2.791 0 1 HFAF Cc1nc2cc(-c3ccncc3)nn2c(N2CCN(C(=O)c3ccoc3)CC2)c1C 95568809 NLBIWQGRUGFROS-UHFFFAOYSA-N 402.458 2.964 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688615 GQKMEBDXNYRVIF-QINHECLXSA-N 405.539 2.861 0 1 HFAF CN1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)CC1 96931977 RLTLLOYCCMLBFZ-NRFANRHFSA-N 405.502 2.571 0 1 HFAF CO[C@H]1CC[C@H](CN2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 113220178 NPBANVRWVVVQJV-FZNQNYSPSA-N 411.506 2.730 0 1 HFAF CCOCC(=O)N1CC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 167486320 HSCJVTUSXBJZHN-FQEVSTJZSA-N 410.474 2.646 0 1 HFAF Cc1ccc(F)c(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205049033 JSJMFCZPUHJNEW-CHHVJCJISA-N 407.409 2.675 0 1 HFAF CC[C@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C\C=C\C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2O 238783833 ZPRKRBDMVCYLBR-LCKDMNCISA-N 418.486 2.529 0 1 HFAF COC(=O)c1cc2[nH]c(-c3cnn4cc(Br)cnc34)nc2cc1OC 587007734 DIKDYOVWIGGKJQ-UHFFFAOYSA-N 402.208 2.830 0 1 HFAF Cc1ccncc1C(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N1Cc2ccncc2C1 1772633621 HXXRRJKELMPHLC-LJQANCHMSA-N 405.502 2.753 0 1 HFAF CCc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@@H](N2CCOCC2)S3)cc1 20723870 FYECQLLTTURICL-QFIPXVFZSA-N 411.527 2.882 0 3 HFAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccc(F)cc1 61920932 CCGSWTBHJKIUPH-KRWDZBQOSA-N 415.509 2.985 0 3 HFAF O=C(Nc1ccccc1)N[C@H]1c2ccccc2-c2[nH]c(=O)c3nc(C(=O)O)cn3c21 28225426 JNNFYZHFHMBACE-INIZCTEOSA-N 401.382 2.612 0 1 HFAF O=c1c2ccccc2nnn1OCCCN1CCN(c2cccc3ccccc23)CC1 71282388 DMXFORFTCSBZNW-UHFFFAOYSA-N 415.497 2.586 0 1 HFAF O=C1NC2(CCC2)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc21 96269440 FWTZZOCDYXDYBM-UHFFFAOYSA-N 405.863 2.745 0 1 HFAF NC(=O)c1cc([C@H](O)CO)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1 146453677 SBCFVCFBJHDZBA-MRXNPFEDSA-N 403.797 2.853 0 1 HFAF CNC(=O)c1cc(OC)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701846 GQIJIMVROOKGSI-UHFFFAOYSA-N 419.445 2.508 0 1 HFAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccoc1 299878316 IVMXHRWYNFWPBO-LZLYRXPVSA-N 401.850 2.810 0 1 HFAF COC(=O)c1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2n1 587118587 PLXXNSMCSKANSJ-UHFFFAOYSA-N 418.173 2.965 0 1 HFAF Cc1cc(C)nc(OC2CN([C@H](C)c3nc(O)c4cnn(C5CCCC5)c4n3)C2)n1 1772655606 RUWDJZZKOGNTQI-CQSZACIVSA-N 409.494 2.878 0 1 HFAF Cc1ncc(-c2nc3ccc(Br)cn3c2NCCN2CCOCC2)[nH]1 1857556471 AKNJRBMWSUVRIM-UHFFFAOYSA-N 405.300 2.539 0 1 HFAF CN(C)CCOc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1 1857744839 NZJYYXDJUHZAMX-QHCPKHFHSA-N 423.557 2.981 0 1 HFAF CO[C@](C(=O)O[C@H](C)CC1=C[C@H](O)[C@H](C)OC1=O)(c1ccccc1)C(F)(F)F 2356582270 ZTGBVWKZUBPQIZ-XHUUTOEUSA-N 402.365 2.645 0 1 HFAF CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3cccs3)ccc21 4111044 JDOJHINYGHANHF-UHFFFAOYSA-N 406.529 2.527 0 3 HFAF CC1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)C2)CC1 203474532 TYMQWKRHLNQQEV-MRXNPFEDSA-N 401.532 2.842 0 3 HFAF O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCN(c2ccccc2F)CC1 4919191 OBHFDFMIVXYQBM-UHFFFAOYSA-N 406.417 2.631 0 1 HFAF N[C@H](Cc1ccccc1)C(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 13455236 OSAJXCHDZBNJAK-VNQPRFMTSA-N 408.285 2.990 0 1 HFAF O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)NC1CCCCC1 26955025 KTLSWKIWXDUZBJ-NRFANRHFSA-N 418.563 2.526 0 1 HFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O2 95712858 TVGOSNOHOGGIBP-MRUHUIDDSA-N 413.518 2.539 0 1 HFAF CCCCOc1nc(N)c2c(n1)N[C@H](Cc1cccc(CN3CCCC3)c1)C(=O)N2 96932462 NKIMCZAXDODBGZ-QGZVFWFLSA-N 410.522 2.809 0 1 HFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccc(OCC(N)=O)cc1 100086782 ZPHVJRYLCNQFMP-WENBPLFZSA-N 402.447 2.752 0 1 HFAF CNc1cc(C(=O)O)nc2c(-c3cccc4[nH]ccc34)nc(N3CCOCC3)nc12 143030907 GGJJRJXESWPOGH-UHFFFAOYSA-N 404.430 2.750 0 1 HFAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)c2ccc(O)cc2)CC(=O)O1 169371955 CWDPXIRMHATEAZ-JSSLMKNESA-N 422.543 2.678 0 1 HFAF COc1ccc(-c2cn(C)c3cc(S(=O)(=O)Nc4ncns4)ccc23)cn1 205420471 PJTLNGUHSJUUPZ-UHFFFAOYSA-N 401.473 2.901 0 1 HFAF C[C@H](c1ccccc1)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)ccc21 205474359 UWQNWXMVIFOIBT-LLVKDONJSA-N 402.457 2.856 0 1 HFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc5nc(O)[nH]c5cc4[nH]3)c2)o1 586923511 OIUYZDDOZHUFSZ-UHFFFAOYSA-N 424.442 2.731 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(C)cnc(Cl)c3[nH]2)c1 587229439 ATRAGLZNFIFBAV-UHFFFAOYSA-N 415.881 2.867 0 1 HFAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439136 UEQXEJAGFONZCO-ZCCHDVMBSA-N 417.458 2.611 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCCN4CCN(C)CC4)cc1)[C@@H](C2)C3=O 587445760 XYKCAKOUQNJYBC-RDPSFJRHSA-N 408.498 2.810 0 1 HFAF COC(=O)c1ccc([C@]2(c3cccnc3OC)NCCc3c(C(=O)O)cccc32)o1 963119241 DCNSMSXVMRZJDC-QFIPXVFZSA-N 408.410 2.606 0 1 HFAF C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2[C@H](O)CCCC(=O)O)[C@H](O)C[C@H]1C[C@@H](O)C[C@H](O)[C@]31C 2356284859 TVLHFFLEOSSHFT-MJNUWOCQSA-N 424.578 2.564 0 1 HFAF COc1ccc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@H]2CO)cc1OC 2356457680 YJINBIPHZOTKQM-FUHWJXTLSA-N 400.383 2.692 0 1 HFAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]12 2356494253 WWNAKNLFTIEHKX-OXTLFCQASA-N 421.578 2.776 0 1 HFAF CCN(CC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12 2941752 CWEDDYXWDQLOEL-UHFFFAOYSA-N 408.502 2.856 0 3 HFAF C[C@@]12C(=O)N(CCO)CC(=O)N1C[C@H](c1ccccc1Cl)c1c2[nH]c2ccccc12 2125961 GPLXEWDJCRMGFO-WAIKUNEKSA-N 423.900 2.845 0 1 HFAF biogenic C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC 4417323 QPIWVRUQPXDNEM-WSLVDCQNSA-N 402.535 2.662 0 1 HFAF COc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2 13835623 TYXDVWFULHZGTB-QFIPXVFZSA-N 412.449 2.586 0 1 HFAF CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2c1 28864076 MCIMIXODSSBKDL-UHFFFAOYSA-N 401.473 2.898 0 1 HFAF Cn1cc(CN2CCCC2)c2nc(-c3cccc(CO)c3)nc(N3CCOCC3)c21 49070369 ONUKOAFJMMCPRR-UHFFFAOYSA-N 407.518 2.560 0 1 HFAF Cc1ccc(NS(=O)(=O)c2cc3c(cc2N[C@@H](C)CO)CCC(=O)N3)cc1C 73142125 CLDLNUGMLJBZKQ-AWEZNQCLSA-N 403.504 2.782 0 1 HFAF COc1cccc(CNC(=O)CNC(=O)c2coc(-c3ccccc3C)n2)c1OC 82071959 JWSVBUCTSGQWLP-UHFFFAOYSA-N 409.442 2.713 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CN(C(C)=O)C1 95864898 QHBJBFMUMNVMEY-OAQYLSRUSA-N 405.498 2.826 0 1 HFAF CC(C)C[C@@]12NC(=O)[C@H](C[C@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O 101685691 CRYHGIJUIUAFOW-NWVWQQAFSA-N 414.465 2.603 0 1 HFAF NC(=O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 143299136 RSKRURYFYUMARZ-GOSISDBHSA-N 406.442 2.968 0 1 HFAF OC[C@@H](O)Cn1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 143339336 CDXNQTYNYOUDIM-ORAYPTAESA-N 408.351 2.821 0 1 HFAF COc1cccc2oc(-c3cnc4ccc(OCCCS(C)(=O)=O)nn34)cc12 205055171 UMNYFJQMXNJPBH-UHFFFAOYSA-N 401.444 2.965 0 1 HFAF COC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6cccc(O)c6N(C(=O)OC)[C@]15CC2)[C@@H]43 238743991 RJXCMWHLYXRMGR-MLDBQTBOSA-N 410.470 2.717 0 1 HFAF Cc1nn(C2CNC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 261118548 JESIANVRZVTARG-LJQANCHMSA-N 423.904 2.746 0 1 HFAF COc1ccccc1N1CCN(C[C@H](O)CCn2cc(-c3ccccc3)nn2)CC1 473101759 KOKVPXWLCVIJPN-HXUWFJFHSA-N 407.518 2.527 0 1 HFAF C[C@]1(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575536 FIVPXAGLKOCVIZ-NFBKMPQASA-O 417.397 2.827 0 1 HFAF C[C@H](C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1C(=O)CC(C)(C)C1=O 653786517 LBFYDVZMYIEWNW-CYBMUJFWSA-N 411.424 2.528 0 1 HFAF O=C(O)C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O 1857596847 BHHDOKVEJNGVDJ-OAQYLSRUSA-N 408.498 2.970 0 1 HFAF COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CC=C[C@]([C@H](C)OC(C)=O)(C1)[C@@H]23 2356439264 KOBBJYSJVBQNKE-XFZNKDDRSA-N 424.497 2.771 0 1 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(F)c(F)c1 40953145 WCCRPCLBWZNRNV-UHFFFAOYSA-N 418.419 2.814 0 3 HFAF NC(=O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21 13601403 XRRNCLAJRJOMNE-AWEZNQCLSA-N 423.213 2.869 0 1 HFAF COc1ccc([C@H]2C[C@@H](N3CCN(CCN4CCNC4=O)CC3)c3ccccc32)cc1 26377469 YJQDMAVDLRKARR-DNQXCXABSA-N 420.557 2.915 0 1 HFAF COC(=O)[C@H](CSCc1ccccc1)NC(=O)CCc1ccc2c(c1)OCO2 95560179 HVIJNZQEUUWONM-KRWDZBQOSA-N 401.484 2.939 0 1 HFAF COc1ccc(C(=O)OCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC 95583161 NYKBSLRJTXLUOV-KRWDZBQOSA-N 400.475 2.996 0 1 HFAF COc1ccc2c(c1)[n+]([O-])c(C(=O)NCc1ccccc1)c(-c1ccccc1)[n+]2[O-] 101891185 QIEGQAFEOLKWGY-UHFFFAOYSA-N 401.422 2.712 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-c4ccn(C)n4)C[C@@H]32)n1 116824846 GWDTVNMVFNQNIK-KKSFZXQISA-N 420.492 2.984 0 1 HFAF COc1cncc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)c1 169710837 TUGBRRCENTXTCG-GCJKJVERSA-N 408.506 2.822 0 1 HFAF O[C@H]1[C@@H](O)CS[C@H]1n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc21 202795713 XUIYCLQDMOOVSQ-ITDIGPHOSA-N 412.302 2.712 0 1 HFAF C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@H]2O 587560429 HSTDXUXVZDBNNB-WEWVVKRFSA-N 423.513 2.950 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(CN3CCCC3)OCC2=O)N1 587764327 DKYGUSGJKALFKB-BUXKBTBVSA-N 409.299 2.897 0 1 HFAF O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)cc2)nc2cc(Br)cnc21 1772623070 NPKCOHNTOJPMMQ-ZZXKWVIFSA-N 402.204 2.515 0 1 HFAF CNCc1ncc(S(=O)(=O)c2cc(-c3ccccc3)cc(S(C)(=O)=O)c2)s1 1857560507 ZIBHPBKHVZXISF-UHFFFAOYSA-N 422.553 2.766 0 1 HFAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)[C@@H](C(C)=O)CC(=O)[C@@]32O)C1 2356686492 HXPSOKKZZYEHHD-YIOWFREUSA-N 402.487 2.559 0 1 HFAF Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(S(=O)(=O)N2CCOCC2)c1 206493773 CZNQRRLLHVTHIF-UHFFFAOYSA-N 408.907 2.851 0 3 HFAF CCCOC(=O)Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O 13676855 GZXVINKRCWJFCF-QQRWZLOUSA-N 412.446 2.696 0 1 HFAF Cc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)s1 22853500 HWPCRYOOXGWJGV-UHFFFAOYSA-N 401.576 2.561 0 1 HFAF Cc1cc(-n2ccc(=O)[nH]c2=O)cc(Cl)c1S(=O)(=O)c1ccc(Cl)cc1 26016761 SPBVMOFRTIKZOR-UHFFFAOYSA-N 411.266 2.974 0 1 HFAF COC(=O)CCC=C=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1 33838835 PTOJVMZPWPAXER-QHKYJUCBSA-N 400.471 2.603 0 1 HFAF CC(C)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nnc1O 34842514 GBAQQDSIAACDRK-UHFFFAOYSA-N 410.217 2.639 0 1 HFAF COc1cc(Nc2c(C(N)=O)cnc3c(C)cc(S(C)(=O)=O)cc23)ccc1F 40914152 ZGGYYJWHVXXQEL-UHFFFAOYSA-N 403.435 2.937 0 1 HFAF in-vivo COC(=O)c1[nH]c2ccc(OC)cc2c1[S@](=O)c1cc(O)c(OC)c(OC)c1 45255201 DNQQNLQKRNQBDL-NDEPHWFRSA-N 405.428 2.853 0 1 HFAF OCc1cc([C@H](O)CNCCc2ccc(OC[C@H](O)c3ccccc3)cc2)ccc1O 73240132 VBMYBJFEOATURT-RPBOFIJWSA-N 423.509 2.863 0 1 HFAF O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H]1CCCC[C@H]1N2)c1ccccc1 82205994 WQEMHRRTLWGMNM-QZTJIDSGSA-N 417.469 2.615 0 1 HFAF Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5cnn(C)c5)[nH]c34)CC2)no1 95558126 FSKWYNFSIPORNW-UHFFFAOYSA-N 412.885 2.630 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@H](C)CO2 95690142 IKJJLFFXKGXEKB-YRNRMSPPSA-N 405.539 2.861 0 1 HFAF O=C(C1CCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)NC1CCCC1 95798528 PNKSFAIANOTRBV-NHCUHLMSSA-N 411.546 2.870 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CCN(C(=O)c2ccccn2)CC1 95864634 LDZKXLPPWXIAKQ-FQEVSTJZSA-N 420.513 2.724 0 1 HFAF OC[C@@H]1[C@H](c2ccc(Br)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12 95875307 UPXDKMNVCVERLO-VAMGGRTRSA-N 417.351 2.664 0 1 HFAF NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1 103269631 RTYDATAEPUGZKJ-UHFFFAOYSA-N 405.892 2.604 0 1 HFAF Cc1oc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCCC2)cnn1C 144077068 NEDDRSLFIPXQDR-UHFFFAOYSA-N 407.474 2.592 0 1 HFAF OC[C@H](O)Cn1cc(-c2cc(F)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144891225 CDXNQTYNYOUDIM-YJYMSZOUSA-N 408.351 2.821 0 1 HFAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1 169337795 CVFRAPADPJHEKM-FHJOOOADSA-N 423.532 2.781 0 1 HFAF COc1cc([C@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC[C@H]23)OCO4)cc(OC)c1OC 169355885 FWDFUPDYYVFPPF-XSRQCEPYSA-N 400.427 2.883 0 1 HFAF Cc1c(C(=O)N2Cc3nnn(-c4ncc(F)cn4)c3C[C@H]2C)ccnc1C(F)(F)F 221716173 VYDQRUVOXRXKGT-SECBINFHSA-N 421.358 2.506 0 1 HFAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]2(C[C@H](c3ccoc3)O[C@@H]2O)[C@@H]1C 238782231 GZVVOAJUBYETCL-HYBIUCFPSA-N 408.491 2.546 0 1 HFAF NC(=O)C[C@@]1(C(=O)O)CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586986561 CQXWRHZKNDJASP-QHCPKHFHSA-N 402.406 2.686 0 1 HFAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1nnnn1C 587389423 AVJWQSMDGBYAJL-SFHVURJKSA-N 409.446 2.785 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC(F)C3)n2)cc1OC(F)F 653769215 GBNVMBIYHMHEGF-DCPRQKDISA-N 407.396 2.915 0 1 HFAF Cc1cccc(CN2CCc3[nH]c(-c4ccnc(NC5CCOCC5)n4)cc3C2=O)n1 1772617733 IYYIFHJQDSMTKS-UHFFFAOYSA-N 418.501 2.965 0 1 HFAF Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1 1857637061 YDYVYWWEAYYRHA-FQEVSTJZSA-N 422.510 2.937 0 1 HFAF O=C1[C@H]2C[C@@H](CN2C(=O)c2cccnc2)Oc2ccccc2N1Cc1cccnc1 2356314467 NIWSGJXELNIHDO-AZUAARDMSA-N 400.438 2.686 0 1 HFAF CN(C)C[C@@](C)(O)c1ccc2c(c1)CN(C(=O)c1ccc(-n3cccn3)cc1)CCO2 11971434 MDHLNELYDFHECC-XMMPIXPASA-N 420.513 2.676 0 1 HFAF O=C1NCN(c2ccccc2)C12CCN(C[C@@H]1COc3ccc4[nH]ccc4c3O1)CC2 12356427 DVFLWMCCYDDTMA-GOSISDBHSA-N 418.497 2.736 0 1 HFAF CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(N2CCC[C@H]2COC)n1 13445199 XEHBJQBYEACSRK-AWEZNQCLSA-N 411.466 2.936 0 1 HFAF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]3CCC[C@@H](O)C3)cc2)cc1 26145605 SMIPFSAKTAQFJC-HLIPFELVSA-N 419.499 2.645 0 1 HFAF C[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccc(F)cc1 40430240 COTDGHSAHNTADR-MRXNPFEDSA-N 412.465 2.593 0 1 HFAF CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3)CC2)c(Cl)c1 71295551 UHJQCDCBQBOJMA-UHFFFAOYSA-N 402.882 2.944 0 1 HFAF COc1ccc(Oc2nc(NCCCN3CCCC3=O)nc(N3CC=CCC3)n2)cc1 82066815 BGJWIFFHWXJVRP-UHFFFAOYSA-N 424.505 2.863 0 1 HFAF CCCCNC(=O)c1cnc(NCCOC)nc1-c1cc(OC)c(OC)c(OC)c1 82143513 DSLOOHQBYNUSAA-UHFFFAOYSA-N 418.494 2.758 0 1 HFAF O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2ccccc2C(F)(F)F)N1 95585581 GFRNAZBSDIYTIO-NXEZZACHSA-N 411.321 2.505 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688823 PIHZSTWBUFPGGZ-YRNRMSPPSA-N 420.554 2.652 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95689687 YNEIZQUEDXPWMX-VVBPWWLESA-N 417.550 2.861 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@@H]1CO 95903850 WDUVHVIOJYCESZ-KZNAEPCWSA-N 409.914 2.676 0 1 HFAF COc1ccc(CN2C(=O)[C@H]3OCCC[C@H]2C(=O)N3Cc2ccc(OC)cc2)cc1 101346875 OBQOLTRPXPUDLK-NZQKXSOJSA-N 410.470 2.580 0 1 HFAF CN(Cc1ccccc1)C(=O)Cn1c(=O)n(CC[18F])c2cnc(-c3ccccc3)nc21 101695435 QJZDLHWHIBNCJV-MIGPCILRSA-N 418.463 2.888 0 1 HFAF Cc1noc2c1C[C@@]1(CC2)Cc2ccc(Br)cc2[C@]12N=C(N)N(C)O2 201224004 HSTWENXBYVYRAY-QZTJIDSGSA-N 403.280 2.821 0 1 HFAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4c(O)nc(O)nc4[nH]3)c2)cc1 586931163 NCMHUIMXEACPQV-UHFFFAOYSA-N 411.443 2.565 0 1 HFAF CCS(=O)(=O)c1ccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2c1 587126488 BVXXHNPTRPPVKD-UHFFFAOYSA-N 419.406 2.712 0 1 HFAF COC(=O)[C@@H]1CC2(C[C@H]1C(=O)OC)N[C@@H](C)Cc1ccc(F)c(Br)c12 587809495 ROIKBLYXMKXPKJ-MVWJERBFSA-N 414.271 2.690 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2C(=O)OC(C)(C)OC2=O)N1 587832901 LILCNLBHGAIWBI-WNWIJWBNSA-N 400.244 2.790 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccccn2)N1 587848263 HTODTYOHZBIIFM-PIGZYNQJSA-N 413.312 2.806 0 1 HFAF CCOC(=O)[C@@H]1C(=O)c2cc(Br)cnc2N(Cc2ccccc2)C1=O 957581954 UPXVXPQHPOIHAN-CQSZACIVSA-N 403.232 2.753 0 1 HFAF CC(C)Oc1ccc(CC[C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963215875 NTOKNNKKBNTYKG-UFYCRDLUSA-N 408.502 2.629 0 1 HFAF CN(C)CCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(O)nc1 1857771747 DYFLXOXZQLDQFT-LJQANCHMSA-N 422.573 2.670 0 1 HFAF COc1ccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)O)=C(Br)C3=N2)cc1 13122716 OHPLTZVHODGGGV-VHSXEESVSA-N 420.185 2.981 0 3 HFAF COc1cnc(C[S@@](=O)c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(C)c1OC 13452099 RGXDTRFJHHHFEQ-NDEPHWFRSA-N 411.386 2.913 0 1 HFAF O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccn2)CC1 40424000 VNTKWNRBZDNLIT-UHFFFAOYSA-N 412.393 2.545 0 1 HFAF O=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1)N1CCOCC1 82132647 YXZXVXRBWCVVND-UHFFFAOYSA-N 418.453 2.957 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795763 HLZWKGXVCVSAJO-ZDXQCDESSA-N 419.525 2.826 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@@H]1CO 95903852 WDUVHVIOJYCESZ-OKZBNKHCSA-N 409.914 2.676 0 1 HFAF CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC#N)c2)n1 114768755 KSJNUONZFOXVOM-OAQYLSRUSA-N 415.461 2.853 0 1 HFAF O=C1OCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCS1(=O)=O)N2 136941105 LLOBVWCCGRYZQL-ZDUSSCGKSA-N 414.252 2.506 0 1 HFAF Cn1nnc([C@H](NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)C(C)(C)C)n1 146448238 BVXONPWYFNTFEV-AWEZNQCLSA-N 412.416 2.941 0 1 HFAF Cn1ccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1 225978991 RWJNTWAVAXODRS-UHFFFAOYSA-N 410.787 2.872 0 1 HFAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccoc1 299877105 GTCDVQJQMNMLDM-JZXOWHBKSA-N 401.850 2.810 0 1 HFAF COc1ccc(Cc2nc3cccc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957246 TYRKSFAFAIAANG-UHFFFAOYSA-N 421.906 2.837 0 1 HFAF Cn1nc(C(F)(F)F)c([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1O 962957739 CNHUZVOCVUDKOV-CPCISQLKSA-N 411.714 2.764 0 1 HFAF Cc1ccc([C@@]2(CC(=O)C(=O)O)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962966328 LWKWZUVCCUIOTD-VBKZILBWSA-N 423.799 2.813 0 1 HFAF COC(=O)[C@H]1CC2=C(CN1Cc1ccc(CO)o1)N(Cc1ccc(Cl)cc1)[CH]N2 2356833371 YTOPWGLFUXVRHL-LJQANCHMSA-N 416.885 2.609 0 1 HFAF CC(=C[C@H](C)C[C@H](C)c1ccc(C)cc1C=CC(=O)O)C(=O)N[C@H](CO)C(=O)O 2356866817 WHPABSRLCAOWCN-ZRGWGRIASA-N 403.475 2.731 0 1 HFAF COc1cccc(CCNC(=O)[C@]2(C)CON=C2c2ccc(N(C)C)cc2)c1OC 769878 XOSZJCIIAFXCEI-HSZRJFAPSA-N 411.502 2.869 0 1 HFAF CNS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 13580914 LNYKHAPIJVILRZ-UHFFFAOYSA-N 416.507 2.964 0 1 HFAF COc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1OC 13763635 CTBXZCFKSILVBC-UHFFFAOYSA-N 410.835 2.515 0 1 HFAF O=Cc1ccc(O)c(-c2cc([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)ccc2O)c1 15217492 BGNQVVFWQJYTCP-FCHUYYIVSA-N 408.362 2.666 0 1 HFAF biogenic CN(CCCOc1ccc(NS(C)(=O)=O)cc1)Cc1cnc2ccccc2n1 26963185 FJAADEAVFPCEGR-UHFFFAOYSA-N 400.504 2.902 0 1 HFAF O=C(O)C[C@H](NC(=O)c1ccccc1NC(=O)OCc1ccccc1)C(=O)CF 28825299 LJIGXMGGDXEACP-INIZCTEOSA-N 402.378 2.547 0 1 HFAF CCCn1c(=O)c2nc(C34CCC(CC(=O)O)(CC3)CC4)[nH]c2n(CCC)c1=O 36273969 YCUDIPUBZROMDV-UHFFFAOYSA-N 402.495 2.773 0 1 HFAF O=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 95562855 JFFMSCZODNPVKB-UHFFFAOYSA-N 413.869 2.995 0 1 HFAF COc1ccc(C[C@@H]2CCn3cc(nn3)COC[C@H](c3ccccc3)NC2=O)cc1 95660995 ULAPSIWOROLXDY-SIKLNZKXSA-N 406.486 2.923 0 1 HFAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@H]34)cc2)cc1 95797769 OSLTYJWFBYQFEZ-AKFKNWHVSA-N 420.509 2.660 0 1 HFAF Cc1cc(SCC(=O)Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)nc(N)n1 146108151 GKBNHMWTJISSGH-SFHVURJKSA-N 420.539 2.904 0 1 HFAF CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12 584905405 MQDBLHZAPZLITE-UHFFFAOYSA-N 419.816 2.731 0 1 HFAF in-vitro CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(N)ncc2[nH]1 586934653 COEFVONWSILUBU-ZDUSSCGKSA-N 405.549 2.930 0 1 HFAF C[C@H](NC(=O)OC(C)(C)C)c1nc2nc(O)nc(O)c2cc1CCCC1OCCO1 587552642 BDILKZHZVZGZMM-NSHDSACASA-N 420.466 2.717 0 1 HFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(Cn2ccnc2Br)cc1 1772571928 DKLZVNAJIMDWQI-UHFFFAOYSA-N 424.324 2.845 0 1 HFAF C=CC(=O)N[C@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@@H](O)[C@H](O)C(=O)O 1857614114 QNUWDFFANITNNZ-QRQLOZEOSA-N 424.280 2.680 0 1 HFAF O=C(NCc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(-c3ccccn3)on2)CC[C@@H]1O 2356475165 QXVSEVPKUYUYMF-VCOUNFBDSA-N 422.485 2.687 0 1 HFAF COCC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2ccncc2Cl)CC[C@@]1(C)O 2356546236 FIQUYDQOPJNBFA-PWRODBHTSA-N 403.910 2.564 0 1 HFAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356803173 WUKQFRXLEVCBFW-PAOAYUJESA-N 422.562 2.977 0 1 HFAF Cc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(CCO)CC3)c(O)n2n1 22458892 SKHYJQWLTDTBFK-SFHVURJKSA-N 415.563 2.628 0 3 HFAF COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C(=O)[C@@H]1COC(=O)[C@H]1C2)OCO3 3874997 KHXMONVQVIGKEN-UONOGXRCSA-N 412.394 2.636 0 1 HFAF biogenic C[n+]1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc2cccc(C(=N)N)c2)cc1 13474298 CTFRTIRVUYTLPU-UHFFFAOYSA-O 416.480 2.867 0 1 HFAF CCCCCC[C@H](NC(=O)c1ccc(/C=C/C(=O)O)cc1)C(=O)NCC(=O)OCC 26750459 IOJBPIIQAUDFDZ-BJRSVTDJSA-N 418.490 2.533 0 1 HFAF CC(C)O[P@](=O)(O)O[C@@H]1[C@H](O)C[C@@H](O)C[C@H]1OCCCCc1ccccc1O 27524822 ZIZUULAERLBYND-NXWXRZEISA-N 418.423 2.526 0 1 HFAF COc1cc(C[C@@H]2CCOC2=O)c(-c2cc3c(cc2CO)OCO3)c(OC)c1OC 27629729 AKCNECMQGAEHCP-LBPRGKRZSA-N 416.426 2.706 0 1 HFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1cc2cc(F)ccc2[nH]1 29057102 OQKKHBQRSLDTMC-NRFANRHFSA-N 409.461 2.631 0 1 HFAF CCn1c(=O)n(Cc2nc3ccccc3n2CCC[C@H](O)C(C)=O)c2ccccc21 38142860 KSAYXHRUUMICTO-NRFANRHFSA-N 406.486 2.951 0 1 HFAF CN1CCC[C@@H](C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1 45347504 ZEOHIMOPXHSCLJ-GFCCVEGCSA-N 413.428 2.683 0 1 HFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(C)nn3c2)c1F 84653267 WEZAWCUHGFAMJW-UHFFFAOYSA-N 409.418 2.720 0 1 HFAF CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@H]1CO 95878134 HXTDIZPPWONENB-QGTPRVQTSA-N 409.324 2.576 0 1 HFAF O=C(c1cccnc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1 95894322 RGFKRLBPNNQSNH-FDFHNCONSA-N 405.498 2.978 0 1 HFAF COc1cc(C(=O)O)ccc1Oc1c(OC)cc(C(=O)O)cc1O/C=C\C(=O)O 139382508 MBXGPCYEZGQNPY-WAYWQWQTSA-N 404.327 2.870 0 1 HFAF COCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4cscn4)C3=C2)cn1 149170552 XBBUCIGUYRSUSC-UHFFFAOYSA-N 405.483 2.839 0 1 HFAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(=O)NC)cc3)oc2c1 168177675 OKFOFDWFSSCBIO-CYBMUJFWSA-N 406.442 2.870 0 1 HFAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 169702076 UIERZYNYMSMAJC-HDICACEKSA-N 402.539 2.757 0 1 HFAF CCCCN(C(=O)/C=C/c1ccc(C)cc1C)[C@H]1C(=O)NC(=O)N(CCC)[C@H]1N 208354205 DJZFKVLAHYNNRF-ANMDKAQQSA-N 400.523 2.561 0 1 HFAF N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nn23)cc1 219099640 TVBANCDFRJJEKJ-UHFFFAOYSA-N 408.465 2.980 0 1 HFAF N[C@@](CO)(CCc1ccc(-c2coc(-c3cccs3)n2)cc1)COP(=O)(O)O 299838676 VXJMDLOBAFVBJN-GOSISDBHSA-N 424.415 2.802 0 1 HFAF O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3CO)n[nH]2)c1 1772628730 QFADBQQWVFQUHB-UHFFFAOYSA-N 414.469 2.901 0 1 HFAF N=C(N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCC(=O)NCC1CC1 1857535139 RZQUERSYMCZRME-UHFFFAOYSA-N 418.501 2.878 0 1 HFAF Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)c2ccccc2)cc1 1857637062 YDYVYWWEAYYRHA-HXUWFJFHSA-N 422.510 2.937 0 1 HFAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@@]1(O)C(C)(C)CCC(=O)[C@@]21C 2356406443 WRVBJIVZZAJHJM-PIIIWYNNSA-N 418.486 2.787 0 1 HFAF CC1=C[C@]2(C)C[C@H](C)C[C@H](C)[C@@H]2[C@H](C(=O)[C@@H]2C(=O)N3CC[C@@H]4C(=O)O[C@@H]2[C@@]43O)[C@H]1C 2356829713 JBKBXMQKJLCRKG-VCNGGXKUSA-N 415.530 2.549 0 1 HFAF O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCCN(Cc2ccccc2F)C1 61878098 QDAAMCUWOTYVCQ-UHFFFAOYSA-N 420.444 2.974 0 3 HFAF aggregator N=C(N)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C(=N)N)cc3)c2)cc1 1685583 WJNRZBYMLSZXDJ-UHFFFAOYSA-N 400.442 2.759 0 1 HFAF CCCn1c(=O)n(-c2ccc(OC)cc2)c(=O)c2c3c(sc21)CN(C(C)=O)CC3 6805082 YWEWECXLQANPFN-UHFFFAOYSA-N 413.499 2.537 0 1 HFAF CCCNC(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1 6891012 SOEHENQSMSIGBK-LJQANCHMSA-N 410.449 2.691 0 1 HFAF biogenic COc1ncc(CN2CC[C@@]3(CCCN(Cc4cccc(OC)c4OC)C3)C2)cn1 15073518 JVNRNIPXSODZJG-HSZRJFAPSA-N 412.534 2.991 0 1 HFAF O=C(N[C@@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1)c1ccco1 25197564 BOWWVJZOCRCJCF-OCCSQVGLSA-N 418.247 2.772 0 1 HFAF biogenic CCOC(=O)c1cnc(-c2cnc3ccccc3c2)nc1NN1C(=O)C=C(C)C1=O 29396091 WLBCDXPCLZMXIS-UHFFFAOYSA-N 403.398 2.511 0 1 HFAF CS(=O)(=O)n1c(COCCN2COc3ccccc3C2=O)cc2cc(F)ccc21 103266600 UPCGRBFBVRTQQH-UHFFFAOYSA-N 418.446 2.597 0 1 HFAF CCc1c(-c2ccc(N3CC[C@H](C4(N(C)C)CC4)C3)cc2)[nH]c(=O)c(C(=O)O)c1O 206159378 YHQURXODDGBXEK-HNNXBMFYSA-N 411.502 2.929 0 1 HFAF O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 261183098 WMRSRBAGXHRVKS-XAMWDVODSA-N 415.921 2.591 0 1 HFAF CC1(C)COc2c(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)cccc21 586910969 DSUITAZPDYDJHH-UHFFFAOYSA-N 413.499 2.921 0 1 HFAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586958197 GNJFMUJDZUPRDO-HNNXBMFYSA-N 401.366 2.930 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2c1 586967410 WDZSCMWRYNPUPP-UHFFFAOYSA-N 416.488 2.551 0 1 HFAF O=S(=O)(Nc1ccccc1-c1nc2c(O)nc(S)nc2[nH]1)c1ccc(F)cc1 587170324 OMGAYGKAKKFWHK-UHFFFAOYSA-N 417.447 2.954 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(c1c[nH]c(C(=O)N4CCC[C@H](CO)C4)c1)[C@@H](C2)C3=O 587437701 JGLSSEQNPCBFNU-DYALPIRYSA-N 410.470 2.531 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(OCC(=O)O)c(OC)c1)[C@@H](C2)C3=O 587441221 RXTFNIYNHWSBLE-RBZFPXEDSA-N 400.383 2.665 0 1 HFAF CCCC(=O)OCSc1ccc(OC(F)(F)F)cc1C(=O)NC(C)(C)C(N)=O 1857563102 DTQFERBABDDIOR-UHFFFAOYSA-N 422.425 2.972 0 1 HFAF CC1(C)OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2C[C@H]4C[C@@]23CC[C@]4(O)C(=O)O)O1 2356325821 RKMRSQSFKYWOEK-DRVKKUOBSA-N 408.535 2.947 0 1 HFAF COCCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356726287 JUBNREDNCJVLEE-NWYRADJTSA-N 417.502 2.716 0 1 HFAF NC(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cccc4c2OCO4)CCO3)C1 12132312 JPPMOXSXGUPUTG-LJQANCHMSA-N 423.513 2.507 0 1 HFAF CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCN(C(=O)c2ccco2)CC1 20465803 YIFJDKYOTZRUNQ-UHFFFAOYSA-N 419.890 2.864 0 1 HFAF CCC(=O)N1c2c(ccc(OC)c2O)[C@]23CCN4CCC[C@@]5(CC[C@@H]12)CC(=O)O[C@@]453 40393712 HVTPIQKJZSQSLM-LSUGYDDCSA-N 412.486 2.687 0 1 HFAF CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1 49051624 AUZFWDQAVYWVTD-UHFFFAOYSA-N 403.533 2.789 0 1 HFAF O=C(O)CCC/C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@H](O)COc1ccc(F)cc1 60027388 CVJGVCBPOYDYKS-WAYNFPQTSA-N 408.466 2.681 0 1 HFAF O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCCNC2)CNC3=O)ccn1)c1ccc(F)cc1 73219228 UDOBRIMHNLEDHZ-HSZRJFAPSA-N 419.460 2.833 0 1 HFAF Cc1noc(-c2ccccc2C(=O)N2C[C@@H]3CN(c4nc(C)c(C)c(C)n4)C[C@@H]3C2)n1 116822939 UEXMLWSUGSJPRM-HDICACEKSA-N 418.501 2.969 0 1 HFAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(Br)c(O)c3[nH]2)cc1 586947429 YGCIVYVJPFVDAD-UHFFFAOYSA-N 410.293 2.724 0 1 HFAF CCOC(=O)C[C@@]1(C(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587798986 QQPBLQPQCPROKP-BMLIUANNSA-N 402.260 2.834 0 1 HFAF COC(=O)[C@@H]1CC2(C[C@H]1C(=O)OC)N[C@H](C)Cc1ccc(F)c(Br)c12 587809515 ROIKBLYXMKXPKJ-YUSALJHKSA-N 414.271 2.690 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(C(C)C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21 962641745 OTSKBENBSRDFPH-DHIUTWEWSA-N 412.486 2.707 0 1 HFAF Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3C(=O)N(C)CCN(C)C)cc2c1 1857748063 NEUFTJAEBOYDKX-GMAHTHKFSA-N 418.541 2.935 0 1 HFAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)OC(=O)[C@@H]23)ccc1O 2356431201 GVZDMHMTKCLEIO-MJBIGMRFSA-N 402.399 2.725 0 1 HFAF CC1CCN(c2c(NCC3CCC(C(=O)N4CCC[C@H](C)C4)CC3)c(=O)c2=O)CC1 20418522 VHSVYPARSNMOEX-VIQWUECVSA-N 415.578 2.996 0 3 HFAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@H](O)[C@H]1CCc2ccccc2O1 26991624 TWIQYZOINONAFU-JVFQABCZSA-N 416.514 2.856 0 1 HFAF O=C(NCCN1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O 28884726 OVKJEGOYJARRCR-UHFFFAOYSA-N 409.461 2.838 0 1 HFAF Cn1c(N2CCO[C@@H](c3c(F)cccc3Cl)C2)nc(-c2ccncn2)cc1=O 38395160 XNEOUNPCJJJHDF-MRXNPFEDSA-N 401.829 2.608 0 1 HFAF CC(C)NC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)C1 40812570 HZMTWDKYVOPDON-CHWSQXEVSA-N 403.454 2.617 0 1 HFAF CC[C@@H]1/C(=C/c2cccc(Cl)c2)[n+]2cccc(OCC(=O)O)c2[C-]1CC(N)=O 53651244 IDIDHJWHPCGNCL-HAKPAVFJSA-N 400.862 2.927 0 1 HFAF COc1cc(CNc2nc(N3CCN(c4ncccn4)CC3)ncc2C)cc(OC)c1 82213009 ICMJWPCURZILLV-UHFFFAOYSA-N 421.505 2.531 0 1 HFAF CN1C(=O)N(c2cnccn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565438 AABPDWULYJLDBH-LBPRGKRZSA-N 413.787 2.706 0 1 HFAF C[C@@]1(c2cc(CC(=O)CSc3nccc(O)n3)ccc2F)CCSC(N)=N1 96172060 WWFAOIJWJUDZNN-SFHVURJKSA-N 406.508 2.892 0 1 HFAF Cc1ccccc1[C@@H]1CN(C)C[C@H]1NC(=O)N1CCc2[nH]nc(-c3ccncc3)c2C1 114630642 FVBQOVUTKKRVMI-SIKLNZKXSA-N 416.529 2.946 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccnc3)nc2n1 139661057 LMMBRLXNJOPUTK-HOTGVXAUSA-N 406.490 2.537 0 1 HFAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@H]3C[C@H]2OC(=O)c2cccc(C)c2)cc1 140195463 RBNLTZJFDWGQEM-HBMCJLEFSA-N 413.495 2.945 0 1 HFAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1cccc(F)c1F)NCC3 209529024 SJKKHHYXVUVADA-GOSISDBHSA-N 422.435 2.677 0 1 HFAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(Br)c(F)cc2[nH]1 586960129 VKNGBTBZNUEAFB-HNNXBMFYSA-N 414.256 2.933 0 1 HFAF NS(=O)(=O)c1cccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c12 587019118 GSSZATMLEXGPJS-UHFFFAOYSA-N 419.513 2.571 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@H](C)C(=O)O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584360 XCKPJBXDOHDJCY-FIRDEBMASA-N 409.394 2.702 0 1 HFAF CCOC(=O)C[C@@]1(c2cnccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586736 JISNRZCZLAOCOP-KNQAVFIVSA-N 406.394 2.993 0 1 HFAF CCN(CC)c1ccc(-c2nn(C(=O)NCCOC)c(=O)c3ccccc23)c(O)c1 587666062 ZFTOCVVUZXSGNH-UHFFFAOYSA-N 410.474 2.819 0 1 HFAF CCOc1ccc(-c2nn(C(=O)c3nc[nH]n3)c(=O)c3ccccc23)cc1OCC 587670319 SGHDVWQRGUZVPW-UHFFFAOYSA-N 405.414 2.668 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@]2(CC(N)=O)C(=O)O)N1 587750697 VBXPJMKTCKBNRE-APEXYLGGSA-N 413.287 2.838 0 1 HFAF O=C(c1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587781659 XWTVACVJMSGMMM-DAXSKMNVSA-N 420.513 2.543 0 1 HFAF O=C(Nc1nn[nH]n1)[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc21 621478381 QCSNOLDRNWRYBL-OAHLLOKOSA-N 416.363 2.597 0 1 HFAF O=S(=O)(NC[C@]1(O)CCOc2ccc(F)cc21)c1ccc(Br)s1 1857602912 XTLSOCQZOMOOMT-CQSZACIVSA-N 422.297 2.598 0 1 HFAF CC(C)Cc1n[nH]c2nc(N[C@H]3CC[C@@H](NS(=O)(=O)CC(C)C)CC3)ncc12 1857616166 LBZVWVQUIAIHJL-GASCZTMLSA-N 408.572 2.850 0 1 HFAF CC(=O)N1CCc2c(c(-c3cccc4c(CO)cncc34)nn2C2CCOCC2)C1 1857754156 HPNNACJOXIUFQN-UHFFFAOYSA-N 406.486 2.847 0 1 HFAF CCO[C@@H]1OC(C(=O)NC2CC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO 12482503 MOIHRLNBDRVGHM-LPXYKDPNSA-N 413.470 2.821 0 3 HFAF Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)Cc1ccccc1Cl 61908640 TWBCWJDGGKOIJK-FQEVSTJZSA-N 420.918 2.687 0 3 HFAF CSCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4612065 AXUZAFPETNVTND-ZWKOTPCHSA-N 402.516 2.949 0 1 HFAF O=C(CCN1CCC(N2CCCC2)CC1)N1CCc2nc(O)c3ccccc3c2C1 13536353 CLSNJXHFTFIMMB-UHFFFAOYSA-N 408.546 2.775 0 1 HFAF CN(c1ccc(F)cc1)S(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccccc2)C1 13809646 MVFUMVWIWRHVEA-GOSISDBHSA-N 419.522 2.578 0 1 HFAF CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC 13833734 YEQAIABTGKYTAZ-ROUUACIJSA-N 420.506 2.745 0 1 HFAF N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(Cl)ccc1Cl 28820817 BGFWTILMBIUOLD-LLVKDONJSA-N 422.238 2.906 0 1 HFAF Cc1ccc(F)cc1[C@@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1 95554855 RBEZSHHCHZQMGK-OAHLLOKOSA-N 401.369 2.698 0 1 HFAF COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C)CC2)c(=O)n4C)cn1 95591885 JEYFVTPEIYKAEC-UHFFFAOYSA-N 404.474 2.621 0 1 HFAF COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)[C@H]2C1 100122224 DBAXGKQCDLOEIZ-OYRHQHFDSA-N 424.541 2.760 0 1 HFAF COc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1O 473134997 DRCWKOVPQFXBQD-SFHVURJKSA-N 423.498 2.680 0 1 HFAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(CCO)cc2[nH]1 587004030 ZMZJRBRTLLFWGX-UHFFFAOYSA-N 416.275 2.828 0 1 HFAF O=S(=O)(c1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1)N1CCOCC1 587017087 HVAMKOONXCOTMN-INIZCTEOSA-N 420.516 2.559 0 1 HFAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cnncc4[nH]3)ccc2s1 587033509 JEOMXJIERCTDJY-UHFFFAOYSA-N 411.443 2.900 0 1 HFAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587229361 ALANKBASBSSQDV-HZPDHXFCSA-N 424.505 2.659 0 1 HFAF CSc1ncc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(N)n1 963139573 HKFYMSVUSXXECQ-MNOVXSKESA-N 423.520 2.573 0 1 HFAF O=C1C[C@@H]2CCN(C(=O)c3cccnc3)C[C@H]2CCN1Cc1ccc2c(c1)OCO2 2356577998 ZXGUWOGJXMKZMN-PKOBYXMFSA-N 407.470 2.711 0 1 HFAF CCC(=O)CC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1OC(C)=O 2356838672 MBXXYWAZPLLEGI-UQVNRYHBSA-N 410.507 2.793 0 1 HFAF CN(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 2468692 AYYMTBFBSMMOAJ-FCHUYYIVSA-N 404.514 2.767 0 1 HFAF COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@H]3CCC(=O)N23)OCO4)cc(OC)c1OC 6005631 JMFYERZFZOBXHV-OREJSRFESA-N 413.426 2.569 0 1 HFAF CNC(=O)C(=O)CCCCCCNS(=O)(=O)c1ccc(-c2ccccc2)cc1 13553326 JNEWDOANZNCXIW-UHFFFAOYSA-N 402.516 2.898 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(Cc2ccccc2)CC1 22939675 SHBKNTDLSDWDFF-UHFFFAOYSA-N 403.910 2.905 0 1 HFAF CCOc1cc(CCNc2nc(N3CC[C@H](NC(C)=O)C3)ncc2C)ccc1OC 82204294 HPEAUGGCMTVAAA-SFHVURJKSA-N 413.522 2.562 0 1 HFAF Cc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)cc(C2(S(C)(=O)=O)CC2)n1 95581216 OCJGFBNNPTYFNE-UHFFFAOYSA-N 412.515 2.804 0 1 HFAF COC(=O)c1ccc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2ccco2)cc1 100276095 UURRNQJKOHUFFC-MSOLQXFVSA-N 407.378 2.811 0 1 HFAF O=C1C[C@H](Cc2ccccc2)NC(=O)[C@@H]1C(=O)Nc1ccc(N2CCCCC2)cc1 169727228 XHYMSHCVZKLPBV-UGKGYDQZSA-N 405.498 2.932 0 1 HFAF CCOC(=O)C1=CN(C)C(=O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587775708 TZZJUXYERLOOIR-XTZNXHDOSA-N 411.271 2.627 0 1 HFAF C[C@H](NC(=O)OC(C)(C)C)[C@@H]1COCC[C@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962763319 KCYKMZDSFRXPBR-ABAMZPJMSA-N 408.470 2.570 0 1 HFAF O=C(O)Cn1cccc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962927964 QILQJHUSDJPBMM-RXVVDRJESA-N 408.410 2.759 0 1 HFAF Cc1cc2c(N=c3cncc[nH]3)ccnc2cc1-c1cnc(N2CCCNCC2)nc1 1857589279 PJFQWWHVWRHWER-UHFFFAOYSA-N 412.501 2.755 0 1 HFAF COc1ccc(NC(=O)N2CCN(c3[nH]c(=N)nc4scnc34)[C@H](C)[C@H]2C)cc1 1857753607 YXJZPQYMJBFFET-VXGBXAGGSA-N 413.507 2.639 0 1 HFAF CC(=O)O[C@]12CC=C(C)[C@@H](O)C[C@@]13CC[C@H]2[C@@](C)(C=CC=C(C)C(=O)O)OC3=O 2356434120 GFNSUMXEBWZIRI-HKKHYUGTSA-N 404.459 2.688 0 1 HFAF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@@]43CO)[C@@]1(O)CCC[C@@H]2C1=CC(=O)OC1 2356674753 SPMVDTKQQAOBNQ-ZQTPIJHUSA-N 404.547 2.967 0 1 HFAF O=[S@](Cc1ccccc1N1CCOCC1)c1nc2c(n1-c1ccccn1)CCC2 13746322 SSXIISFXVGKSIJ-LJAQVGFWSA-N 408.527 2.900 0 1 HFAF Cn1ncnc1COc1nn2c(-c3cccnc3)nncc2c1-c1ccccc1F 36088282 LYXHWNNDUVMWRX-UHFFFAOYSA-N 402.393 2.700 0 1 HFAF CN(C)CC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 49047390 HGAWOQUMCZNLBM-INIZCTEOSA-N 404.507 2.756 0 1 HFAF O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCC1 95571582 ITWJZICNFXKTSL-KBMKJNQZSA-N 412.534 2.614 0 1 HFAF CCCCOc1nc(N)c2c(n1)N1Cc3cccc(CN4CCCC4)c3C[C@@H]1C(=O)N2 96932465 RFPZZSNFPHSBGN-GOSISDBHSA-N 422.533 2.717 0 1 HFAF COc1cccc(-c2nc(N3CCOCC3)nc3c(Cl)cc(C(=O)O)nc23)c1 143008169 WKNWZXFOYJQAJF-UHFFFAOYSA-N 400.822 2.889 0 1 HFAF O=C(NCCCCC1CCN(C(=O)[C@H]2CCCO2)CC1)N1Cc2ccncc2C1 166071279 SHALYEBQIZFVLD-HXUWFJFHSA-N 400.523 2.695 0 1 HFAF C[C@H]1CN(CCOC(=O)[C@H]2Cc3ccc(O)cc3CN2)CC[C@@]1(C)c1cccc(O)c1 169335085 RMVLYZKVDFJSCC-FIMBPPNMSA-N 424.541 2.955 0 1 HFAF C[C@@H]1c2nnn(-c3ncccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1F 225992412 IWJSYJVLWVVIIM-SNVBAGLBSA-N 406.343 2.975 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c1 587248934 CDWGNMQESWXHMY-UHFFFAOYSA-N 402.476 2.513 0 1 HFAF CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(OCC(N)=O)c(OC)c1)CC2=O 587467534 AQKJKWGUUQLYJU-QGZVFWFLSA-N 415.442 2.933 0 1 HFAF Cc1[nH]c2cc(Cl)c(F)cc2c1CCCN1C(=O)[C@@H]2[C@@H](N=CN2C)N(C)C1=O 587631710 JFHJXXCICKJZQY-IRXDYDNUSA-N 405.861 2.764 0 1 HFAF CC(C)(O)[C@]1(c2ccc(OCCO)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962716521 UQAIZWUJVFNZFR-WIYYLYMNSA-N 423.431 2.718 0 1 HFAF CN(C)S(=O)(=O)c1ccc(CCNC(=O)NCCCc2ccc(F)cc2)cc1 1857764007 CKLANJLGLUCUQM-UHFFFAOYSA-N 407.511 2.551 0 1 HFAF C[C@@H](O)c1c(-c2ccc(Cl)cc2)noc1C(=O)N1CCN(c2ncccn2)CC1 2356302990 IXCSEHVTCSVYGZ-CYBMUJFWSA-N 413.865 2.801 0 1 HFAF CC(=O)O[C@@H]1[C@H](C=Cc2ccccc2)O[C@@H](C[C@@H]2CC=CC(=O)O2)C[C@H]1OC(C)=O 2356337825 DNLFPYLWKUTPFH-YKZCJQPKSA-N 414.454 2.983 0 1 HFAF O=C(Nc1cccc(O)c1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2cccc(O)c2)nn1 2356875692 ZSWRCSRZOMQCKT-UQASEVPWSA-N 419.485 2.705 0 1 HFAF CCn1c(=O)c(CCC(=O)N2CCOCC2)c(C)c2c(C)nn(-c3ccccc3)c21 15942472 ZXDXVKCZGKEWHU-UHFFFAOYSA-N 408.502 2.615 0 3 HFAF COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1 36388547 STLLJHWMQQBVOT-DOTOQJQBSA-N 400.475 2.987 0 3 HFAF CN(C)CC(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 26580091 OPWQDOQEJVHGAS-UHFFFAOYSA-N 422.312 2.865 0 1 HFAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(O)CC3)cc2)cc1 27713161 FWZHHLOLYIUTJO-LBXVMSDZSA-N 419.499 2.645 0 1 HFAF COc1ccc2c(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(F)ccc2c1C(F)(F)F 28375194 QNZOSBJTDFIBJB-JTQLQIEISA-N 403.284 2.664 0 1 HFAF COc1ccccc1CS(=O)(=O)c1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 28649053 IDJWWFLQYREUEW-UHFFFAOYSA-N 420.443 2.745 0 1 HFAF Cc1cc(COc2ccc(NC(=O)C[C@H]3NC(=O)NC3=O)cc2)c2ccccc2n1 28897239 GHIFQOQBENAQBR-LJQANCHMSA-N 404.426 2.659 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(C[C@@H](N)C(=O)O)cc3)cccc12 70718931 QFFIEMDMBZPPBR-GOSISDBHSA-N 413.499 2.661 0 1 HFAF Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1 96269741 GRFHCJSWTCLQRZ-LBPRGKRZSA-N 416.436 2.935 0 1 HFAF COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)NCc2ccccn2)c(OC)c1 141860670 LEZRGZQBGYDUTI-SORVUCRQSA-N 407.470 2.792 0 1 HFAF CCCS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1 168603487 NGHIGROCBBJMPH-HNNXBMFYSA-N 414.535 2.646 0 1 HFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H]2CCc3ccccc32)N(C(=O)c2cnccn2)C1 299875561 DDCRBIDVIWRUSN-LMNJBCLMSA-N 408.502 2.680 0 1 HFAF CCOC(=O)N1Cc2cc(-c3ccc(/C=C4\NC(=S)NC4=O)s3)ccc2C1=O 377848817 PVHSBYVFVRQXQK-ZSOIEALJSA-N 413.480 2.873 0 1 HFAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(C(N)=O)c2[nH]1 586939983 YOGAHBWIHNEDLO-OAHLLOKOSA-N 406.895 2.991 0 1 HFAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3c(O)nc(O)nc3[nH]1)N2 587031551 ONEVQBCZRHJNDS-UDGZVJEDSA-N 404.477 2.891 0 1 HFAF C[C@]1(F)CCN(c2nc(-c3cnc(N)c(Cl)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1 653765544 PXOFSLFDXMONKN-JMERFSKESA-N 404.877 2.690 0 1 HFAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cnnc4)cc3)c2)c1 653864161 PXOTWOQRUREJPF-UHFFFAOYSA-N 414.425 2.593 0 1 HFAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@]2(CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)N1 962913725 RKAWWEFIKARBBF-XZRIDHLOSA-N 408.429 2.859 0 1 HFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4ccnc(C5CC5)n4)nc3n2)C1)N1CCC1 1772622561 JHBWDQMQINDYEV-OAHLLOKOSA-N 403.490 2.741 0 1 HFAF Cn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 1857749576 PKOTUQNQXAZGAR-UHFFFAOYSA-N 413.424 2.583 0 1 HFAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCC3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356449065 ZLMNZQWLIJGACK-FKXIVILXSA-N 424.582 2.690 0 1 HFAF CC[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)N[C@@H](CO)CC(C)C 2356830017 JDFVKBYBDZZWGP-CEXWTWQISA-N 410.580 2.637 0 1 HFAF Cc1ccc2occ([C@H](c3nnnn3Cc3ccccc3)N3CCOCC3)c(=O)c2c1 20098659 OSOUQWMWBWMQBK-OAQYLSRUSA-N 417.469 2.558 0 3 HFAF CCOC(=O)C1=CN(Cc2cccc(Br)c2)S(=O)(=O)N(CC)[C@@H]1C 61958944 STUSCGRJENYLFE-GFCCVEGCSA-N 417.325 2.667 0 3 HFAF Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1N=O 3988248 IRBHAVXRXYJMRS-UHFFFAOYSA-N 406.468 2.807 0 1 HFAF CN(C(=O)COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl)c1ccccc1 16953960 BQRSCIVIAZWLBW-UHFFFAOYSA-N 414.897 2.567 0 1 HFAF CC[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[C@@H]1CC(=O)N[C@@H](CO)CC(C)C 25427798 JDFVKBYBDZZWGP-GUDVDZBRSA-N 410.580 2.637 0 1 HFAF biogenic Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c1C 29042440 UGCYEHRWQXCTER-UHFFFAOYSA-N 420.517 2.691 0 1 HFAF O=C(c1coc(-c2ccc3ccccc3c2)n1)N1CCC[C@H](C(=O)N2CCNCC2)C1 82081456 DOYSLTLMCTUAKA-FQEVSTJZSA-N 418.497 2.779 0 1 HFAF Cc1cnc(Nn2cccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 89469365 PMHJWQFKPUVYIW-LJQANCHMSA-N 402.458 2.920 0 1 HFAF COCC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccc(OC)cc3)cc1)[C@@H]2CO 95874009 DBAXGKQCDLOEIZ-GIFXNVAJSA-N 424.541 2.760 0 1 HFAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95903971 MKYNMSIXUUXHSG-VAMGGRTRSA-N 419.522 2.564 0 1 HFAF CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]1[C@H](C[C@@H]32)[C@]1(OC(C)=O)CC[C@@H]2C[C@@H]4[C@@H]1C(=O)O2 100087944 IYIKMJOMHPPBMO-CXCDQNDQSA-N 417.546 2.785 0 1 HFAF in-vitro NC(=O)c1cc([C@@H](O)CO)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1 146439642 FTOPRIOMSYEWDL-INIZCTEOSA-N 403.797 2.853 0 1 HFAF CC(=O)N[C@H]1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1 221604467 WQNYAWXQCFECMX-SFHVURJKSA-N 406.461 2.850 0 1 HFAF Cc1cs/c(=N\C(=O)c2cnn(C)c2)n1-c1ccc(I)cc1 473088686 JGWOCBANZLBTQL-SDXDJHTJSA-N 424.267 2.926 0 1 HFAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(I)cc3[nH]2)c1 587259820 IUWXLBOBWVCPJV-LBPRGKRZSA-N 406.227 2.509 0 1 HFAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC=C(Cn1cccn1)[C@H]2CCC1=CCOC1=O 653771314 DVECWWIOLIJFAU-IXTNQLDESA-N 400.519 2.869 0 1 HFAF CC[C@@]1(c2ccc(Cl)c(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963217181 OWHCPMMRINTCIE-TWOQFEAHSA-N 402.857 2.614 0 1 HFAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)[C@@H](N)Cc5ccccc5)cc4)c12)CCC3 1857586352 LDPAXOZEQWYPCJ-IBGZPJMESA-N 412.497 2.830 0 1 HFAF c1cc(N2CCOCC2)nc(Nc2ccc(OCCCN3CCSCC3)cc2)n1 1857590092 QGTMEAFAXPBQQQ-UHFFFAOYSA-N 415.563 2.875 0 1 HFAF Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc(O)c2c(n1)CCCC2 1857593584 OXCDOCRTKZVFBZ-UHFFFAOYSA-N 409.412 2.970 0 1 HFAF CCOC(=O)CN1C(=O)CN(Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O 1857603232 UYQJOEAETLZFTP-UHFFFAOYSA-N 420.805 2.626 0 1 HFAF O[C@@H]1[C@H](NCc2cc(-c3ccccc3)no2)[C@H]2CO[C@@H](O2)[C@H]1n1cnc2ccccc21 2356696132 JKJZNIBNZYVLSE-ZQGJOIPISA-N 418.453 2.507 0 1 HFAF COC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)OC 598986 BQXKKHXSEHNGNC-UHFFFAOYSA-N 412.442 2.848 0 1 HFAF COc1cc2c[n+](C)c3c(c2cc1OC)Cc1cc(OS(C)(=O)=O)c(OC)cc1-3 1583582 CQGBTCWSUAMGJU-UHFFFAOYSA-N 416.475 2.600 0 1 HFAF O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3CSc3ccccc3)cc2C1=O 3921766 JLBDJLPMNUZLLF-ZDUSSCGKSA-N 402.497 2.767 0 1 HFAF Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCOC(C)C)c(C)o1 5058495 WJWQPWVYNJYTFS-UHFFFAOYSA-N 408.520 2.805 0 1 HFAF CO/C(O)=C1/C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1OCc1no[n+]([O-])c1C 26643051 FLNUMEGRRPRTTO-DOMQTXCISA-N 416.390 2.678 0 1 HFAF O=C(NC(=O)c1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12 40943225 TXXMXNKTAHMIAM-UHFFFAOYSA-N 424.420 2.995 0 1 HFAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCC3)[C@H](O)CC[C@H]2[C@]1(C)CO 43553802 KTEHDWASEBRFMP-FXSVLNLJSA-N 424.582 2.688 0 1 HFAF biogenic COC(=O)CCC=C=CC[C@@H]1C(=O)C[C@H](O)[C@H]1/C=C\[C@@H](O)COc1ccccc1 65731395 PTOJVMZPWPAXER-IYVQAKMESA-N 400.471 2.603 0 1 HFAF in-vitro CCOc1ccccc1-c1nc(C(=O)NCC(=O)OC[C@H]2CCCN2C)cs1 82072390 BMRDFUBISBSQMI-CQSZACIVSA-N 403.504 2.576 0 1 HFAF COc1cc2nc(N3CCC(CCO)CC3)nc(NC[C@H]3CCCO3)c2cc1OC 82125470 DLJCWDMNPPUCCX-MRXNPFEDSA-N 416.522 2.837 0 1 HFAF COC(=O)C[C@@H]1C(C(=O)OC)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 95560406 YGTAOGJBKGAVDI-KRWDZBQOSA-N 413.426 2.753 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)NC[C@@H]1C 95679388 LFQBGDDBXZRPNM-BXTJHSDWSA-N 403.523 2.519 0 1 HFAF O=C(NC[C@@H]1CC[C@@H]2[C@@H](CN2C(=O)C2CCOCC2)O1)Nc1ccccc1Cl 95797588 JZRVMCHXPCWXRU-BMGDILEWSA-N 407.898 2.647 0 1 HFAF COc1ccccc1C(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2CC1CCOCC1 95894684 AFQXRQVCBDZENT-GPXNEJASSA-N 422.525 2.911 0 1 HFAF COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)NCc2ccccn2)c(OC)c1 141775999 LEZRGZQBGYDUTI-RPQNVMPDSA-N 407.470 2.792 0 1 HFAF Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)OC[C@@H]2F)c1 169702963 PONYCQGFYCIYRU-BLLLJJGKSA-N 417.338 2.729 0 1 HFAF CC(=O)N1CCN(C(=O)C2(NC(=O)Nc3ccc(Cl)cc3)CCCCC2)CC1 206553660 YZURYVOJLCKYCJ-UHFFFAOYSA-N 406.914 2.855 0 1 HFAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1ccccc1Cl 207613000 WXOCJCWVNSFRBT-HNNXBMFYSA-N 414.815 2.952 0 1 HFAF Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cnc3cccnn23)cc1 473108513 MQYFWJMKSXCPMH-VAWYXSNFSA-N 412.453 2.893 0 1 HFAF CNC(=O)[C@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(F)cc1 473135585 JSFWKMAXMHQBBE-MRXNPFEDSA-N 407.239 2.671 0 1 HFAF COC(=O)c1ccnc2[nH]c([C@H](N)Cc3ccc(I)cc3)nc12 587186503 VXAWHMVTXARQRI-GFCCVEGCSA-N 422.226 2.592 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2cc(I)ccc21 587386911 MRNYMHGATZAKSL-KRWDZBQOSA-N 420.206 2.995 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCC(=O)N3CCC(O)CC3)cc1)O2 587392863 DXKCLCVEYBCZKT-NRFANRHFSA-N 410.470 2.646 0 1 HFAF COc1cc2c3c(c1)O[C@](CCC(=O)NCCC(=O)O)(c1cccs1)[C@@H](C2)C3=O 587449686 GLOPPWPCXURWAC-QKKBWIMNSA-N 415.467 2.771 0 1 HFAF COC(=O)[C@]1(CN2C(=O)c3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587517663 RSWXJUBSMXJNHG-XMMPIXPASA-N 419.433 2.739 0 1 HFAF Cc1[nH]c2ccc(F)c(Cl)c2c1CCCN1C(=O)[C@H]2[C@H](N=CN2C)N(C)C1=O 587632128 POLVWDDBNYMGGJ-IAGOWNOFSA-N 405.861 2.764 0 1 HFAF CCN(CC)c1ccc(-c2nn(CCN3CCOCC3)c(=O)c3ccccc23)c(O)c1 587668051 XGYJDDPSINIRPG-UHFFFAOYSA-N 422.529 2.948 0 1 HFAF N=C(N)NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c(N2CCCCCC2)nc1N 1857761940 DJXOPWDCWQNTGK-UHFFFAOYSA-N 421.427 2.748 0 1 HFAF CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CCCCCCC3)cc2)CC1 12386910 GMILJEAQVGZIEE-UHFFFAOYSA-N 423.579 2.743 0 3 HFAF CCOC(=O)c1cc(Br)cc(CCn2cnc3c2NC=NC[C@@H]3O)c1 13807684 OWJOJVWEMKSJLX-AWEZNQCLSA-N 407.268 2.552 0 1 HFAF Cc1c(C(=O)N2CCCC[C@@H]2C)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12 34861406 DBRJKTIPLVZTOF-AWEZNQCLSA-N 416.547 2.794 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)NCCCN2CCCC2)cs1 82072210 QSULNTPMBYQBQC-UHFFFAOYSA-N 416.547 2.541 0 1 HFAF O=C(CNC(=O)c1coc(-c2cccs2)n1)NC1CCN(Cc2ccccc2)CC1 82084882 XZJQPNFCJWVTCP-UHFFFAOYSA-N 424.526 2.914 0 1 HFAF O=C1N=C(NC2CCCCC2)N/C1=C1/CCNC(=O)c2[nH]c(-c3ccccc3)cc21 82153806 JSAVPOVYNKFTII-MNDPQUGUSA-N 403.486 2.934 0 1 HFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95866124 JYVWDYFMTQIIBZ-AOHZBQACSA-N 413.477 2.560 0 1 HFAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCC1CCC1 101033566 KSEGDIRBEZZWAZ-UHFFFAOYSA-N 424.482 2.612 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@H]3C2)n1 116821672 OMBLRCRKYLUHNF-CALCHBBNSA-N 418.476 2.898 0 1 HFAF COc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C=C(CF)OC(N)=N2)c1 147605537 BFVXGVDFXLOOLI-FQEVSTJZSA-N 413.384 2.767 0 1 HFAF CNS(=O)(=O)NC(=O)c1cnc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 216248090 ZHLJPPIDGDUYPE-UHFFFAOYSA-N 419.547 2.748 0 1 HFAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2nc(Br)c[nH]c-2n1 587204156 VIKNJDJKVGUVKF-SNVBAGLBSA-N 420.223 2.509 0 1 HFAF Cc1nn(C)c(C)c1[C@@]1(C(N)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342249 MITPRJYMPCUCRH-DENIHFKCSA-N 409.417 2.621 0 1 HFAF COc1cc2c3c(c1)O[C@](C1CCCC1)(C1C(=O)OC(C)(C)OC1=O)[C@@H](C2)C3=O 587456173 SFPIXLACQZEUHO-FPTDNZKUSA-N 400.427 2.824 0 1 HFAF CC(=O)N[C@H](O)[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587755782 PACLPFNFPPNSPS-SYURPWHHSA-N 407.283 2.821 0 1 HFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCN1C(=O)NC(C)(C)C1=O 587863526 MSTYITHLMAEQEB-UHFFFAOYSA-N 424.379 2.938 0 1 HFAF C[C@@]1(COC(=O)c2ccccc2N)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962660444 HLRVCFXPGLZRGQ-DNQXCXABSA-N 419.481 2.988 0 1 HFAF C[C@@H](Cn1ncc2c(Nc3cccc(O)c3)[nH]c(=NCCO)nc21)c1ccccc1 1857771383 AHATUIZODRKCIG-HNNXBMFYSA-N 404.474 2.905 0 1 HFAF C[C@H]1CCCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 2464835 KMXZIXKNIVWQTD-KBXCAEBGSA-N 417.531 2.621 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2OC)CC1 13813913 VDFVGSSOSOLGGL-UHFFFAOYSA-N 419.909 2.918 0 1 HFAF CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1CCc1ccccc1 27187197 IDUZQBZJDWMNDN-UHFFFAOYSA-N 408.454 2.507 0 1 HFAF COC(=O)[C@@H]1C[C@@H](N(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28524651 QFWDZXVIJNCCSH-ASUQIVHDSA-N 417.502 2.999 0 1 HFAF O=C(O)C[C@H](NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1cccc(F)c1 58506551 GEPKTJGSZFKNBT-IBGZPJMESA-N 413.449 2.522 0 1 HFAF Cc1c(Cn2c(C)nn3c(=O)cc(N4CCO[C@H](C)C4)nc23)cccc1C(F)(F)F 84596609 PWCCAWLTAYDKPM-GFCCVEGCSA-N 421.423 2.800 0 1 HFAF CCC(=O)N1CCC2(CC1)CN(C(=O)CC)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95793845 WIGDCSOYIGXYOT-SFHVURJKSA-N 413.518 2.732 0 1 HFAF CCOC(=O)CSc1nc2sc(C(N)=O)c(C)c2c(=O)n1-c1ccccc1 98084598 PNBLDGPNHHFFGA-UHFFFAOYSA-N 403.485 2.510 0 1 HFAF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21Cc2cnncc2C1 201268850 VCUBDGIUVJKIQN-XMMPIXPASA-N 408.465 2.701 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(-c3nc(Cl)cnc3Br)[nH]c12 587005210 CMYJRKFDFXQQON-UHFFFAOYSA-N 416.688 2.686 0 1 HFAF CC1=C[C@@]2(CC(=O)N1CCC(=O)O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582893 OYQOIFDXNLHZKU-UGKGYDQZSA-N 409.394 2.703 0 1 HFAF Cn1ncc2c(O)nc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nc21 587656721 LHUFBLSDLXDXMF-UHFFFAOYSA-N 406.352 2.713 0 1 HFAF CCOc1ccc([C@]2(CC3OCCO3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962914115 RTBFIXNWVKEKQT-UGKGYDQZSA-N 401.434 2.830 0 1 HFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1 1857557157 KFAWBGCOGBILHI-UXHICEINSA-N 420.985 2.704 0 1 HFAF C[C@@H](CNC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)c1ccccc1 36389463 RWDOYVXIDUVMQA-KRWDZBQOSA-N 420.469 2.912 0 3 HFAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1 61922229 FJDNYMFDFWHZHG-MRCYXTNMSA-N 418.490 2.698 0 3 HFAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)NCc2cccnc2)c1 876925 LQBSLWBPQPYPCZ-OBNJBMLMSA-N 407.470 2.792 0 1 HFAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCO 4049487 PKZSRMDYUDOTCI-SJLPKXTDSA-N 419.275 2.658 0 1 HFAF CC(C)OC(=O)c1[nH]c2ccc(CN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C 13605929 GQIHLZJYJHMBTJ-UHFFFAOYSA-N 414.506 2.668 0 1 HFAF O=C(Nc1ccccc1)[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 13739766 AEYYTIMUSGSMPI-AWEZNQCLSA-N 400.232 2.578 0 1 HFAF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1C(=O)C[C@H](O)[C@@H]1Cc1ccccc1 26399009 ZKQLXYBNDWMRCH-JAXLGGSGSA-N 424.497 2.669 0 1 HFAF C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O 103237846 RUBLIKRGQGISNL-IDWWFARSSA-N 401.503 2.513 0 1 HFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4sccc4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O 142229534 RUBQCTPCKXPMDO-RQXATKFSSA-N 420.914 2.660 0 1 HFAF COc1cc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)C2(CCC2)O3)c(F)cn1 149405792 QBICDTPYZIJHTB-QFIPXVFZSA-N 411.433 2.768 0 1 HFAF Cc1nn(C)c2c1C[C@]1(CC2)Cc2ccc(Br)cc2[C@@]12N=C(N)N(C)O2 201230561 MEBFBGRYWYRHBD-OALUTQOASA-N 416.323 2.567 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3c(C)noc3C)c(=O)n(C)n2)nc1 218513288 SAVDGXFGKKRARQ-ZBFHGGJFSA-N 411.462 2.583 0 1 HFAF O=S(=O)(O)c1ccc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2c1 587119788 FPCFIWOKOOXZFL-UHFFFAOYSA-N 400.382 2.952 0 1 HFAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(N1)C(=O)N(Cl)c1ccccc12 962648297 ZLMGTPDUSMYDOG-APPDUMDISA-N 412.751 2.928 0 1 HFAF COc1ccc2c(Oc3ccc(NC(=O)CN4CCOCC4)cc3)cc(=O)oc2c1 1857548895 RVNYCDMKBSWGCK-UHFFFAOYSA-N 410.426 2.865 0 1 HFAF CNC(=N)NC[C@]1(C)[C@H]2CC3=C(C(=O)O)[C@H](O)C[C@]31[C@H](C)C[C@@H]2Cc1ccccc1 2356368808 AGPHWDLCBJODIM-WRZBDFDGSA-N 411.546 2.787 0 1 HFAF COc1c(OCC=C(C)C[C@H]2C=C(COC(C)=O)C(=O)O2)ccc2ccc(=O)oc12 2356438680 OPKDELWFTCAHOY-KRWDZBQOSA-N 414.410 2.932 0 1 HFAF COc1cc(O)c2c(c1)OC[C@@H](c1ccc3c(c1OC)C[C@@H](O)C(C)(C)O3)C2=O 2356456350 AHIRTDYBQWDALE-KBXCAEBGSA-N 400.427 2.843 0 1 HFAF COc1cc(=O)oc([C@H](O)C=CC=CC=C(C)[C@@H]2O[C@@]3(C)[C@@H](C)O[C@@]2(C)[C@@H]3O)c1C 2356790658 FVGGRTZBOSGBFB-GVOWITTHSA-N 418.486 2.745 0 1 HFAF CC(C)n1cnc2c(N(C)c3cccc(Cl)c3)nc(N(CCO)CCO)nc21 13682651 NSXBPVVLHGRXSE-UHFFFAOYSA-N 404.902 2.620 0 3 HFAF Cc1ccc(NC(=O)c2ncn(CCCN3CCN(c4ccccn4)CC3)n2)cc1C 61936045 WPLUPKQRERUMMO-UHFFFAOYSA-N 419.533 2.755 0 3 HFAF CC(=O)N[C@@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)c1nc2ccccc2[nH]1 14952872 UCNFILSNSWDDGE-ZWKOTPCHSA-N 412.471 2.714 0 1 HFAF OC[C@H]1O[C@@H](c2ccc(OCc3ccccc3)cc2OCc2ccccc2)[C@@H](O)[C@@H]1O 17104330 KBACUDVPRKZJBA-NGSHPTGOSA-N 422.477 2.999 0 1 HFAF COc1ccc(CN2[C@@H](CC(=O)O)c3ccc(/C=C/C(=O)O)cc3S2(=O)=O)cc1 36383044 DXOZRXIVNDLWQD-MPNRVQBSSA-N 417.439 2.513 0 1 HFAF CCCCSc1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O 39346357 AAIUUIBDLIOCAH-UHFFFAOYSA-N 420.534 2.678 0 1 HFAF CNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1cccc(O)c1 45191936 JSTSZBPLGKVZIS-UHFFFAOYSA-N 420.473 2.866 0 1 HFAF O=C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1nnc(O)o1 68247602 PHCKQOWLJHBMLK-OAHLLOKOSA-N 401.806 2.911 0 1 HFAF O=C(NCc1ccc(F)cc1)c1cn2ccn(C3CCCCC3)c(=O)c2c(O)c1=O 95595160 PPOWJTKOFYPIMU-UHFFFAOYSA-N 411.433 2.741 0 1 HFAF CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(-c3cnn(CCO)c3)cc1OCC2 96270821 OXQIENYMRYNJKX-UHFFFAOYSA-N 405.462 2.638 0 1 HFAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NC(=O)NCC 169321464 DLLUDGBZERRMFD-GWSKAPOCSA-N 424.582 2.804 0 1 HFAF Cc1nsc(-c2nnc3n2CCN(C(=O)c2cc(F)c(F)c(F)c2F)[C@@H]3C)n1 218835430 OWGILKMONFDDTK-ZCFIWIBFSA-N 412.372 2.878 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299883673 RSYMPSJWQROMIJ-MNXPMKDZSA-N 406.567 2.939 0 1 HFAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(N)=O 587576527 HEWGSGFVJCTWPF-OFNKIYASSA-N 421.405 2.968 0 1 HFAF O=C(O)c1cccc2c1NC(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594548 LUSGKGFYEZWALE-AOMKIAJQSA-N 403.346 2.900 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587774059 LDHVEOSFZAMPAH-NSPYISDASA-N 421.266 2.893 0 1 HFAF CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)c(F)c3)c3ccccc23)CC1 1772618793 ZMJCZLJBOPGEIL-UHFFFAOYSA-N 405.470 2.904 0 1 HFAF OC[C@H]1O[C@@H](n2c3ncnc(-c4cc5ccccc5o4)c3c3ccsc32)[C@H](O)[C@@H]1O 1772647477 MYRKHNINZYBJSJ-VXXKDZQQSA-N 423.450 2.671 0 1 HFAF NCCCC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1 1857579354 DQXYOZFYUDCXOH-UHFFFAOYSA-N 414.937 2.790 0 1 HFAF O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Cn1ncc(Cl)c(Cl)c1=O 1857643178 DUQAPIYXRKSPKS-OAHLLOKOSA-N 424.284 2.728 0 1 HFAF Cc1cccc(C)c1NC(=O)NC1(C(=O)NCCN2CCOCC2)CCCCC1 26440038 YHPXTGIKEBCGJQ-UHFFFAOYSA-N 402.539 2.576 0 3 HFAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCO)c(OC)c1OC 2480244 OHKDJBKSGSDGMD-UHFFFAOYSA-N 416.405 2.896 0 1 HFAF COc1ccc([C@@H]2c3c(cc(OC)c(OC)c3OC)C=C(CO)[C@H]2CO)cc1OC 14585185 JYHDDVRSLXGQAB-UZLBHIALSA-N 416.470 2.859 0 1 HFAF biogenic NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 27731612 XOVNGLBUOSKKLL-VXKWHMMOSA-N 404.514 2.572 0 1 HFAF O=S1(=O)CCC[C@H]2Nc3ccnn3[C@H](c3ccc(F)c(Br)c3)[C@@H]21 29309804 LDODHLJYKDEZAM-BPLDGKMQSA-N 400.273 2.745 0 1 HFAF Nc1nc2ccc(-c3cncc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)cn2n1 84669284 VZEDSAABCLONED-UHFFFAOYSA-N 400.851 2.828 0 1 HFAF CC(=O)Nc1nc2ccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)cn2n1 84726296 YVPAEKAMJDOTBP-UHFFFAOYSA-N 421.482 2.833 0 1 HFAF COc1cc(/C=C2\C(=O)OC[C@H]2[C@@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC 95911961 KLWQXAUGGZISMO-NZOKEMKJSA-N 414.410 2.731 0 1 HFAF biogenic,in-vitro COC(CNC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)OC 98082288 QANIOFLYSSPFKS-WSBQPABSSA-N 406.567 2.859 0 1 HFAF CS(=O)(=O)NC1CCN(c2cc(-c3ccc(Cl)cn3)c(Cl)cn2)CC1 142454347 ISCHRCZYPHYFNY-UHFFFAOYSA-N 401.319 2.968 0 1 HFAF C[C@](CC1CC1)(NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)c1nn[nH]n1 146255385 RCTGZIHEPDPJNI-QGZVFWFLSA-N 410.400 2.859 0 1 HFAF Cc1cnc(NOCC2CC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693416 NNVJOYRJNAMCKB-LJQANCHMSA-N 407.474 2.997 0 1 HFAF CC(C)(O)c1coc(Cn2ncc(NC(=O)c3ncoc3-c3ccc(F)cc3)n2)n1 200095994 FGRCMFXSNAHXKO-UHFFFAOYSA-N 412.381 2.588 0 1 HFAF COc1ccc(-c2ccccc2NS(C)(=O)=O)cc1S(=O)(=O)NC1CCCC1 473112618 FUTSSXNASMGADG-UHFFFAOYSA-N 424.544 2.955 0 1 HFAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)cc1 586950801 MOYRNBBDJWBJBP-UHFFFAOYSA-N 422.532 2.630 0 1 HFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(Br)c(F)cc2[nH]1 586960132 VKNGBTBZNUEAFB-OAHLLOKOSA-N 414.256 2.933 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@]13CCNC3)O2 587397451 ATGFFPSTQWGERL-VXKWHMMOSA-N 401.507 2.902 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CS(=O)(=O)Oc1ccccc12 587614442 SKWZEDGOMZKEFV-WIYYLYMNSA-N 410.403 2.972 0 1 HFAF C[C@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccnn4C)cc3n2)C[C@@H](C)O1 1772572274 SZQTVWKSEJRBCV-OKILXGFUSA-N 414.535 2.542 0 1 HFAF CCCCc1ccc(-c2cc(N3CCC(CCNS(N)(=O)=O)CC3)ncn2)cc1 1772656912 HTEPRTRMBSOCOM-UHFFFAOYSA-N 417.579 2.886 0 1 HFAF Cn1c(CO[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]2F)nc2ccccc21 2356299981 RKHNAKKVEWOYCP-YLJYHZDGSA-N 417.506 2.716 0 1 HFAF COCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccccc1F 4799128 PQYXHKOTYBUDBT-PMACEKPBSA-N 416.449 2.516 0 1 HFAF COc1cc(C[C@H]2[C@H](Cc3ccc4c(c3)OCO4)CO[C@@H]2O)cc(OC)c1OC 13403759 SOCNBZCAGNYAED-VVBPWWLESA-N 402.443 2.807 0 1 HFAF endogenous,in-man Cc1ccc(C(=O)[C@@H](C)OC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 13785178 PHFVBFGLQBLXIV-IIUOVFMBSA-N 407.466 2.553 0 1 HFAF COc1ccc(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C(=O)O)c1OC 14612480 REAJHAFEOXIXJD-CQSZACIVSA-N 415.442 2.911 0 1 HFAF biogenic COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)[C@]2(O)CCCC[C@@H]2N=3)cc1 17255577 KJURZTSSAWUYTD-RTKZTBEXSA-N 420.534 2.644 0 1 HFAF O=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)[C@H]1C[C@H]1c1ccccc1 72136246 RAIGVSKXRNPXFV-PMACEKPBSA-N 402.498 2.796 0 1 HFAF Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cn[nH]c1N1CCC[C@H](N)C1 145761283 NVTPYRCDKQXUGU-VIFPVBQESA-N 419.461 2.573 0 1 HFAF C[C@H](O)C[C@@H]1C[C@H](O)/C=C/C=C/C=C/C[C@H](O)C[C@@H](O)C/C=C/C=C/C=C/C(=O)O1 257539597 SEDBAVXIUFCBOQ-LMSDAVKYSA-N 418.530 2.663 0 1 HFAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3c(N)ncnc3[nH]2)ccc1Cl 586963551 MQNGZEWDXMQILK-UHFFFAOYSA-N 414.882 2.720 0 1 HFAF CCCc1c(O)ccc2c1O[C@](CNC(=O)C(=O)OCC)(c1ccccc1)CC2=O 587470465 OAZYABCYIPXQLR-HSZRJFAPSA-N 411.454 2.885 0 1 HFAF CCOC(=O)[C@]1(c2csc(N)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587614363 SEALTIJAUKDZHS-FOIQADDNSA-N 412.423 2.851 0 1 HFAF CCOc1ccc(-c2nn(C(=O)[C@H]3COCCO3)c(=O)c3ccccc23)cc1OCC 587669820 PVHKJDCZZSVXCV-HXUWFJFHSA-N 424.453 2.917 0 1 HFAF COc1ccc2c(c1OC)[C@@H](c1cnc(N3CCN(C)CC3)s1)N(C)[C@H](C)C2 962640001 YHFVJMWEBKWPLE-AUUYWEPGSA-N 402.564 2.878 0 1 HFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCC2CCCCC2)CN1 1772605221 MSAOCNJMXAZEEN-YUMYIRISSA-N 410.505 2.700 0 1 HFAF COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@@H](O)C(=O)CCC[C@H](C)OC2=O 1857577378 REIUSODTVBSVPQ-ALHNEKMOSA-N 400.427 2.760 0 1 HFAF CCn1nc(C)cc1C(=O)N1CCC[C@H](N2CCN(c3ccccc3OC)CC2)C1 55154288 OGBKFPKKBUYZIH-IBGZPJMESA-N 411.550 2.647 0 3 HFAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCO 4049490 PKZSRMDYUDOTCI-WMZOPIPTSA-N 419.275 2.658 0 1 HFAF O=C(NCc1ccccc1)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 4576217 IBNARBYQXCFRTM-ISHFTEKXSA-N 408.885 2.938 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@H]3OC[C@@H]2[C@@H]3CO)OCO4)cc(OC)c1OC 6010356 GAPFRQMOPFLDIS-REABXYAWSA-N 400.427 2.883 0 1 HFAF COc1ccc(-c2oc3c(O)c(OC)cc(O)c3c(=O)c2OC)c(OC)c1OC 59772424 AESOWAJOPILJJE-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic Cc1cnc(Nc2ccc(-n3cnc(N4CCOCC4)n3)cc2)cc1-c1ccn(C)n1 71334414 NTULJUQCBZIAGY-UHFFFAOYSA-N 416.489 2.951 0 1 HFAF O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNCC1 72123546 RSXOTGISRXJCBM-UHFFFAOYSA-N 422.880 2.562 0 1 HFAF CN(Cc1cn(C[C@@H](O)COC(=O)NCc2ccccc2)nn1)CC1CCCCC1 82156392 KQWPTRUVHYRQJI-OAQYLSRUSA-N 415.538 2.578 0 1 HFAF C[C@@H]1CC=C(Nc2cccc(I)c2)c2ncc(C(=O)O)c(=O)n21 101198643 MWFKPURYNJHORE-SECBINFHSA-N 423.210 2.964 0 1 HFAF CC(C)C[C@@H](C(=O)OC(C)C)S(=O)(=O)c1ncn(C(=O)N(C)c2ccccc2)n1 103176631 LFYFGQIKVHRPTL-INIZCTEOSA-N 422.507 2.523 0 1 HFAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@H]2[C@@H](NC(=O)/C=C/c3ccccc3)C(=O)N12 103195382 HDXGAYBGCZWOMV-PJBYBWJTSA-N 404.466 2.515 0 1 HFAF O=C(Nc1cc(F)c(F)c(F)c1)c1cccc(S(=O)(=O)N2CCC(O)CC2)c1 148535076 RLZOKSHPNCHTIR-UHFFFAOYSA-N 414.405 2.502 0 1 HFAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586938623 XADMNUXWPMQWMN-GFCCVEGCSA-N 417.516 2.918 0 1 HFAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(C(N)=O)cc2[nH]1 586980549 WYAKHKFYHFFEFM-UHFFFAOYSA-N 404.220 2.824 0 1 HFAF Cc1cc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2cc1F 587185780 OCUWVIMKJTYZAA-UHFFFAOYSA-N 400.151 2.558 0 1 HFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(C(F)(F)F)ncc2[nH]1 587227790 XOHKQHYFXGQHDT-UHFFFAOYSA-N 407.352 2.519 0 1 HFAF CCCc1c(O)ccc2c1O[C@@H](c1cnn([C@@]3(C)CCS(=O)(=O)C3)c1)CC2=O 587494083 WAQGZQIHWVOPAL-QUCCMNQESA-N 404.488 2.781 0 1 HFAF COc1ccc2c(c1OC)[C@]1(C(=O)Nc3ccc(CCC(=O)O)cc31)N(C)[C@@H](C)C2 962628304 OWVOALFDJVHLRF-ZAMGYDSWSA-N 410.470 2.793 0 1 HFAF C[C@H]1CN(c2ccc([C@@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cn2)C[C@@H](C)O1 963225426 KFGAAKZTIGHLMJ-DENVIXNGSA-N 418.497 2.932 0 1 HFAF CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OCCO)c2cn1 1772626890 RVRXIFHRYITMFV-UHFFFAOYSA-N 423.473 2.965 0 1 HFAF Cc1ccc(S(=O)(=O)N(C)[C@H](CC(C)C)C(=O)Nc2ccc(C(=N)N)cc2)cc1 1857637634 LCLUOZHEHSDWOK-LJQANCHMSA-N 416.547 2.953 0 1 HFAF CCN(CCNC(C)=O)c1cc(C)nn2c(-c3ccc(OC)c(OC)c3)c(C)nc12 1911582792 YHQPNZULHYKCRK-UHFFFAOYSA-N 411.506 2.993 0 1 HFAF COCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CC[C@H](O)C1 199271060 LUBBRAYHJTWYQN-LPHOPBHVSA-N 405.539 2.850 0 3 HFAF CCCCNC(=O)[C@@H](C(C)=O)N(CCc1ccccc1)C(=O)C(=O)c1cccs1 205863119 YJDUINZFLHRSKS-LJQANCHMSA-N 414.527 2.876 0 3 HFAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]2C=CC=C[C@@H]21)C(C)(C)C 26654735 OPZPEVNITPMEEV-ZGXWSNOMSA-N 419.566 2.905 0 1 HFAF CN1CCN(c2ccc(-c3cc4nn(-c5ccccc5)c(N)c4c(=O)[nH]3)cc2)CC1 72112379 RCYTWYURIVTSOG-UHFFFAOYSA-N 400.486 2.715 0 1 HFAF COc1ccc(C(=O)C2CCN([C@H]3CCN(Cc4cccnc4)C[C@@H]3O)CC2)cc1 72181052 XVCBSCGXAWCPBQ-GOTSBHOMSA-N 409.530 2.620 0 1 HFAF CCNC(=O)Nc1cccc(-c2nc(NC3CC3)nc3sc(C(N)=O)c(N)c23)c1 73219999 XVLFSISKEYJWGO-UHFFFAOYSA-N 411.491 2.755 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)NC[C@@H]1C 95679387 LFQBGDDBXZRPNM-AVYPCKFXSA-N 403.523 2.519 0 1 HFAF CC(C)NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95876968 RQSGWEWNBBBFJM-RCCFBDPRSA-N 410.356 2.792 0 1 HFAF Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)N[C@H]1CC[C@H](O)CC1 101543657 XMKRTNRAKFOHRO-KHYOSLBOSA-N 414.955 2.611 0 1 HFAF Cc1cnc(NC[C@H]2CCCO2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693414 WYNJFTXNBKYLJH-UYAOXDASSA-N 421.501 2.834 0 1 HFAF COc1ccc(-n2ncc3cnc(-c4cncc(C)n4)cc32)nc1N1CCCNC1=O 211020739 YNACXPCSBHKFII-UHFFFAOYSA-N 416.445 2.509 0 1 HFAF CC1(NS(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)COC1 224853304 VRJKADOOSUAVIY-UHFFFAOYSA-N 414.462 2.599 0 1 HFAF CC(=O)c1cccc(NC(=O)[C@@H]2Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)c1 61927604 IBMJQISMHRBHRX-FQEVSTJZSA-N 401.422 2.992 0 3 HFAF Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)C/C=C/c1ccccc1 61928074 UEFFHHLCQPZRMO-UBQCRTFRSA-N 412.511 2.894 0 3 HFAF CCc1nnc(NC(=O)CN2CCN(c3nc(-c4ccccc4)cs3)CC2)s1 95545693 YPCCHYCMMPOISV-UHFFFAOYSA-N 414.560 2.985 0 3 HFAF CC(=O)N1CCC(C(=O)N(CCO)[C@@H](c2ccccc2)c2nc3ccccc3[nH]2)CC1 205860681 KHNAQIKPOXYMLO-QFIPXVFZSA-N 420.513 2.732 0 3 HFAF CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC)c(Cn2nnc3ccccc32)c1 4144550 QTWVYWNTZQXCNU-HXUWFJFHSA-N 421.457 2.679 0 1 HFAF COCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@H]1c1cccs1 6875624 QFHIKSMUOIZZLO-MOPGFXCFSA-N 402.516 2.828 0 1 HFAF CCOC(=O)c1cc(NC(=O)Cc2ccsc2)ccc1OC[C@@H](O)CNC(C)C 25979521 LYMWJSSXZZSVGC-KRWDZBQOSA-N 420.531 2.844 0 1 HFAF O=C(NCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)Nc1ccc(F)cc1 27315352 BKKPVWVYBNTNNL-MRXNPFEDSA-N 403.435 2.920 0 1 HFAF COc1cc2c(cc1OC)CN(Cc1cnc(N)n3nc(-c4ccco4)nc13)CC2 28877925 HXHKXXRIQOWOHI-UHFFFAOYSA-N 406.446 2.542 0 1 HFAF O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccc(I)c(Cl)c1 29127280 NLRIPPAWGHYSJW-IWDIQUIJSA-N 403.603 2.611 0 1 HFAF CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]12CO2 38654668 XLACUABANMZLCJ-XGARDCMYSA-N 422.474 2.662 0 1 HFAF biogenic,in-vitro COc1ccc2nc(C)cc(-n3cc(CN4CCN(C(=O)C5CCC5)CC4)nn3)c2c1 71281552 SAKRKEHQVMNNKA-UHFFFAOYSA-N 420.517 2.577 0 1 HFAF CC(C)[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCCCN1CCCC1 82082370 CANWQXOLYNCZFQ-KRWDZBQOSA-N 404.536 2.760 0 1 HFAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NC[C@H](C)O)c2cc1OC 82129393 XHSBJQQZVYZQNK-KSSFIOAISA-N 412.490 2.610 0 1 HFAF CO[C@@H]1CCC[C@@H]([C@H](C)Nc2nc(N3CCN(c4ncccn4)CC3)ncc2C)C1 82204148 PLLKQQJEOGRAGV-IPMKNSEASA-N 411.554 2.907 0 1 HFAF O=C(c1ccncc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1F 95893549 LBYMSRAZOZSLIF-BHDDXSALSA-N 417.440 2.850 0 1 HFAF Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4c(F)c(F)ccc34)CC2)c1Cl 169350024 YMMZVLAXQJFYIK-UHFFFAOYSA-N 421.835 2.910 0 1 HFAF CN1[C@@H](c2ccc(C(=N)N)cc2)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C[C@@H]2C1(C)C 169687033 LJWLOWVXIHXNKO-WMQCIHAUSA-N 420.513 2.739 0 1 HFAF CC(C)(C)c1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 473083638 CFRRLGJCKWVVRS-UHFFFAOYSA-N 416.547 2.986 0 1 HFAF CN(Cc1cccc(Cl)c1)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 473093374 TVWNPOXUHCWRSU-JGGQBBKZSA-N 408.911 2.994 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CNC(=O)CCC(=O)O)(c1ccc(F)cc1F)O2 587386968 YHEBCIXQCRNVQT-OAQYLSRUSA-N 418.396 2.697 0 1 HFAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)n1 587392655 UVSDPRPSAMUZPA-NRFANRHFSA-N 415.446 2.551 0 1 HFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530538 FSFDMTIDIAWMEG-QOEFQVSFSA-N 420.527 2.903 0 1 HFAF COc1cccc([C@@H](C)Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587929642 CDSRWZRVMARZGQ-HNNXBMFYSA-N 415.515 2.939 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@H](C)C4)cc3)sc2n1 1857584837 BMKOYHNQTRFGLM-OAHLLOKOSA-N 409.559 2.958 0 1 HFAF Cc1ncc(-c2sc(NC(=O)CN)nc2C)cc1NS(=O)(=O)c1ccccc1 1857630661 MTNTVFNKRWFPCA-UHFFFAOYSA-N 417.516 2.520 0 1 HFAF O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cn(-c2cccc(Cl)c2)nn1 1857772777 RTFRWDBXDISTNU-UHFFFAOYSA-N 403.833 2.865 0 1 HFAF CC(=O)OCC1=C[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1C[C@H]3C[C@@]12CC[C@]3(O)COC(C)=O 2356336384 MFGBRRYIFWHNIZ-WDVPHTIESA-N 406.519 2.757 0 1 HFAF COc1ccc(CN2C(=O)CSC[C@@]2(C)C(=O)NCc2ccccc2)cc1OC 95603073 SWRZEOSHNKOLJA-QFIPXVFZSA-N 414.527 2.854 0 3 HFAF C=c1[nH]n(-c2ccccc2)c(=O)/c1=C/c1ccc(OC(=O)c2ccco2)c(OCC)c1 2821899 VVRRZFMUBNRWOS-XMHGGMMESA-N 416.433 2.616 0 1 HFAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCOCCO 4055192 KQHDBEFJTFHJDX-AZUAARDMSA-N 418.877 2.566 0 1 HFAF CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4ccccn4)CC3)cc21 5834291 MQDMMKWCYLAEMP-UHFFFAOYSA-N 421.501 2.759 0 1 HFAF C[C@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 6267008 NSRWMVXYJNPXIM-DMZKTXOQSA-N 406.442 2.501 0 1 HFAF biogenic COc1cc2c(cc1OC)/C(=C\c1ccc(NC(=O)N3CCN(C)CC3)cc1)C(=O)N2 28900552 XEQFBGHRXXOZOP-LDADJPATSA-N 422.485 2.976 0 1 HFAF C[C@@H]1C(=O)N(C[C@@H](O)COc2ccccc2)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]12 29474797 NQIIJIGBWBBHKA-TZEULACYSA-N 424.497 2.684 0 1 HFAF Cc1nc2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc2n1C 38449604 FUUMHDABRAONFV-UHFFFAOYSA-N 423.502 2.831 0 1 HFAF COc1cc(Nc2c(C(N)=O)cnc3c(F)cc(S(C)(=O)=O)cc23)ccc1F 40914391 JIJKWLNPJSRZQG-UHFFFAOYSA-N 407.398 2.768 0 1 HFAF CC1=C[C@H]2[C@@H]([C@H](O)[C@@H](C)[C@@H]2O)[C@@H]2[C@@H]1C[C@@H]1[C@@H]2C2=C3O[C@]1(C)CC[C@@H](OC2=O)[C@H]3C 83921278 WMRQHSFWMFGIFW-JJYQFECCSA-N 400.515 2.817 0 1 HFAF in-vitro COC(=O)[C@H](CCSC)NC(=O)CCSc1nnc2sc3ccccc3n12 96927372 NLHJMDRXDNFURY-NSHDSACASA-N 424.573 2.837 0 1 HFAF CC(C)(NC(=O)C[C@H]1CC[C@H](c2ccc(-c3cncc(C(N)=O)n3)cc2)CC1)C(=O)O 101581711 CIJJTONMLUUZEV-GASCZTMLSA-N 424.501 2.886 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4ccn[nH]4)C[C@H]3C2)n1 116825277 WWMCPSOGOQDQPZ-IYBDPMFKSA-N 406.465 2.831 0 1 HFAF O=C(Cc1ccccc1)O[C@H]1C=C[C@H](n2ccc(=O)n(Cc3ccccc3)c2=O)C1 169327505 BIBUUNCPTIDUEJ-SFTDATJTSA-N 402.450 2.714 0 1 HFAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)CNc3cnccn3)c2F)cn1 224553669 DPIFBUQILJMLJM-AWEZNQCLSA-N 410.453 2.774 0 1 HFAF C/C=C1/CN2CC[C@]34c5ccc(OC)cc5N(C(C)=O)[C@H]3[C@H](COC(C)=O)[C@H]1C[C@H]24 238732829 NZEPPVOKCINCGE-JQRMJJHZSA-N 410.514 2.902 0 1 HFAF COc1ccc([C@@H]2CC(=O)c3c(cc(OC)c(OC)c3OS(=O)(=O)O)O2)cc1 238772172 QVGHTHFERUFOPL-ZDUSSCGKSA-N 410.400 2.601 0 1 HFAF CC[C@@H](NC1=N[S@@](=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1 253666446 BGHMYZUFTBKLKU-JYCIKRDWSA-N 417.491 2.538 0 1 HFAF COc1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2n1 586950971 OTPZTNFHMCTZLV-UHFFFAOYSA-N 401.492 2.899 0 1 HFAF O=C1c2ccc(O)cc2O[C@](c2ccc3c(c2)OCO3)(C(O)O)[C@@H]1c1ccc(F)cc1 587359297 RFFCKYIVAUDKLP-OFNKIYASSA-N 424.380 2.825 0 1 HFAF CC(=O)Nc1ccc([C@]2(C(O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587743445 OMYMKTISOWGPKX-OVWNDWIMSA-N 423.282 2.635 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H](C(=O)O)[C@H](C(=O)O)C2)N1 587826871 JOXXLUGRYABCHM-YDRNVNODSA-N 400.244 2.903 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CNS(=O)(=O)c3ccsc32)N1 587845661 RNTNURDJRQQZTH-GLEZIHRCSA-N 417.325 2.719 0 1 HFAF Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OCc2ccccc2)c1 13657447 JYEMUCWIDLSYBM-HNNXBMFYSA-N 406.442 2.832 0 3 HFAF CC(C)c1nnc(NC(=O)CCCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 3645022 UEJABVQMXBEYNT-UPUJQMMVSA-N 402.520 2.968 0 1 HFAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1OC 4040761 KXNBVWUFFQHCIZ-WEYGHZABSA-N 411.502 2.740 0 1 HFAF CCCCC[C@@H](C)[P@](=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O 26246849 GUWXJIMFOPQAMT-PMPSAXMXSA-N 406.460 2.730 0 1 HFAF O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC[C@H](Oc2ccccc2Cl)C1 40423156 ZKXGFMNPUCAFKG-KRWDZBQOSA-N 406.935 2.870 0 1 HFAF CO[C@@]12C=C[C@]3([C@H]4[C@@H](O)CC[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 87722912 DKJLFLVTHYALFV-HUHVAAKPSA-N 421.537 2.774 0 1 HFAF O=C(COc1ccc(Cl)c(Cl)c1)NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)C31CC1 100744842 WCGRVNLSRBIWOI-KUDNYVPYSA-N 407.253 2.601 0 1 HFAF O=C(O)c1ccc(Nc2ncc3nnn(C45C[C@@H]6C[C@H](CC(O)(C6)C4)C5)c3n2)cc1 101142302 PPRYPAUDEQCBJS-VRTLLEBXSA-N 406.446 2.703 0 1 HFAF C[C@@H]1[C@@H](NC(=O)c2ccc(C/N=c3/c(N4CCCC4)c(O)c3=O)cc2)CCC[C@H]1C 299872723 STWMCHDWLKCUEX-RYUZRAIWSA-N 409.530 2.884 0 1 HFAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccoc1 299877106 GTCDVQJQMNMLDM-LZLYRXPVSA-N 401.850 2.810 0 1 HFAF O=S(=O)(c1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1)N1CCOCC1 586889298 MEAMKRQZBJFWAJ-PGRDOPGGSA-N 409.511 2.955 0 1 HFAF O=C(c1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1)N1CCN(CCO)CC1 586899142 WZGLEGURQXUQSS-UHFFFAOYSA-N 420.513 2.564 0 1 HFAF Cc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1F 587179660 FILROKPDRNGTGP-UHFFFAOYSA-N 400.151 2.714 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(N4C[C@H](C(=O)O)CC4=O)c1)[C@@H](C2)C3=O 587435244 DUVUFKDONMMVIS-ZZKQDXLVSA-N 407.422 2.796 0 1 HFAF Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccc(F)nc3)cc2)cc1 1857534767 GDERZCOUTYFXKI-UHFFFAOYSA-N 413.474 2.938 0 1 HFAF CCCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C 1857559877 FEOHBJSOSGSWDK-UHFFFAOYSA-N 414.477 2.991 0 1 HFAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(N3CCNCC3)o2)cc1 1857646605 UHVOBMKJCCINOK-UHFFFAOYSA-N 417.517 2.959 0 1 HFAF COc1ccc(NC(=O)N2CCN(c3[nH]c(=N)nc4scnc34)[C@@H](C)[C@@H]2C)cc1 1857753606 YXJZPQYMJBFFET-RYUDHWBXSA-N 413.507 2.639 0 1 HFAF COc1ccccc1CN1C[C@@H](C(=O)N(CCO)Cc2cccs2)CCC1=O 12710853 NDPHBGZCCLSKAY-KRWDZBQOSA-N 402.516 2.516 0 3 HFAF CCOC(=O)[C@]1(Br)[C@@H](c2ccccc2)NC(=O)N[C@]1(C)Br 1628996 WWJCFUTVXQGRTF-DDTOSNHZSA-N 420.101 2.848 0 1 HFAF COCCNCCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1 27993322 UFLGKZDFVFEGCP-UHFFFAOYSA-N 424.549 2.562 0 1 HFAF O=S(=O)(N[C@@H]1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21)C1CC1 66258701 LWXHZXWWZPAFBP-MRXNPFEDSA-N 415.437 2.512 0 1 HFAF COc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccncc3)cc2)cc1 100093093 FLNKSEOXHUSNTR-JKHIJQBDSA-N 421.522 2.886 0 1 HFAF O=c1n(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2n1CCC2 169714909 UODONYLPLREJMC-UHFFFAOYSA-N 424.467 2.923 0 1 HFAF CC(C)(O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224751838 OJRXUSQIFKQIMF-UHFFFAOYSA-N 416.478 2.581 0 1 HFAF C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/CC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12 238763313 IQTUMZPQDFIKPO-RNFGUMOBSA-N 404.459 2.937 0 1 HFAF CCC[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)C 299844550 FBKBABCYANPDDH-KRWDZBQOSA-N 413.455 2.976 0 1 HFAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccsc1 299876139 FDJNVSRXIJJTTM-HEFCMCLBSA-N 400.548 2.972 0 1 HFAF C[C@]1(Cc2ncccc2C(=O)O)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699270 IHIOZEMBDUSSHG-KBXCAEBGSA-N 412.339 2.995 0 1 HFAF CCOC(=O)C1=C(N)Oc2n[nH]c(C)c2[C@@H]1c1cc(=O)oc2ccc(Cl)cc12 1772609441 MSBCSXOWNZAINE-HNNXBMFYSA-N 401.806 2.736 0 1 HFAF C=CC(=O)N1CCC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(C)c(OC)c4)nn32)CC1 1772634345 QZDSOTDQGJAATE-QGZVFWFLSA-N 423.517 2.747 0 1 HFAF C=CC(=O)Nc1cccc(Cn2ncc3c(Nc4cnn(CCOC)c4)ncnc32)c1 1857767981 AJGIBGJJQPWCPV-UHFFFAOYSA-N 418.461 2.586 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3)n2)[C@@H](NCc2ccccc2F)C[C@H]1O 2356320932 ZUQFKGCHQUNNTM-BAMDZGJYSA-N 407.489 2.973 0 1 HFAF CO[C@](C(=O)O[C@H](C)CC1=C[C@H](O)[C@@H](C)OC1=O)(c1ccccc1)C(F)(F)F 2356582268 ZTGBVWKZUBPQIZ-IMPJKCEKSA-N 402.365 2.645 0 1 HFAF COCCNC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(Cl)cc1 20143238 FUBMREYXAZNXAB-UHFFFAOYSA-N 416.909 2.745 0 3 HFAF CN(C)CC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F 601859 RGFDPFLUMMGINH-UHFFFAOYSA-N 421.375 2.647 0 1 HFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 4545972 YBKFQMSWLKTWKU-SFFNPBHPSA-N 414.502 2.918 0 1 HFAF CC(C)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O 4936424 PCYYDEAMFGZITD-UHFFFAOYSA-N 410.536 2.743 0 1 HFAF O=C(O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 26144378 GNTYQHBOBNXATQ-IBGZPJMESA-N 409.442 2.596 0 1 HFAF CC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](C(C)C)N2 82206854 XGVRIXYCOXAQCU-CQSZACIVSA-N 411.289 2.774 0 1 HFAF O=C(c1ccccn1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1 95893817 COUHNWSRZULWJV-FDFHNCONSA-N 405.498 2.978 0 1 HFAF O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1F 95894460 HFBOTIIWWIZTDR-ZLNRFVROSA-N 410.489 2.928 0 1 HFAF CC(=O)N1CC=C(c2nccnc2OC2CN(c3nc4ccccc4s3)C2)CC1 96169003 UDLBWDMJSDABCV-UHFFFAOYSA-N 407.499 2.990 0 1 HFAF C[C@H]1CNC[C@@H](C)N1c1nc2c(C(=O)N[C@H]3C[C@@H]4CCC[C@H](C3)N4C)cccc2o1 103266991 BTAHQEQRFWNWKD-PECIQYQJSA-N 411.550 2.760 0 1 HFAF O=C(NCCn1cc(Cl)cn1)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1 166468119 KPYALQXGRQFAHU-UHFFFAOYSA-N 410.865 2.909 0 1 HFAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CCCC(F)(F)[C@@H]4O)ncc23)ccn1 219768078 MJHYLNUAJSRBII-SUMWQHHRSA-N 402.405 2.999 0 1 HFAF CO[C@H]1O[C@@H](OC)[C@@]2(O)CC[C@@H]3[C@@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@@]3(C)[C@]12O 238736013 SAZREVKRZBBRGR-HHVDGZQPSA-N 412.523 2.531 0 1 HFAF COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(CCc1c2[nH]c2ccccc12)[C@H]3CC(C)=O 473167259 GZNNSYOKUPSQSM-MDFLPHHUSA-N 410.514 2.574 0 1 HFAF COC(=O)c1ccc2nc(COc3c(C=O)cc(Br)cc3OC)[nH]c2n1 586979771 AOSPTLANPGTJDZ-UHFFFAOYSA-N 420.219 2.907 0 1 HFAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4c(O)nc(O)nc4[nH]3)cc2)cc1F 587147608 PSMBCUDKPOCFBO-UHFFFAOYSA-N 407.405 2.911 0 1 HFAF Cc1nc2[nH]c(CN(C)S(=O)(=O)c3ccc(F)cc3)nc2cc1Br 587170082 NYWPTINDSUDAQY-UHFFFAOYSA-N 413.272 2.989 0 1 HFAF COc1cc2c3c(c1)O[C@](CC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587426893 AIOCCOQADSFPLW-XTCJLCLGSA-N 419.474 2.858 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OCC(=O)N4CCOCC4)cc1)[C@@H](C2)C3=O 587441795 HFDMCCHEPLHCDO-YADARESESA-N 423.465 2.596 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2cccnc2)N1 587851648 XPCYRLJVVYHXKE-GTNSWQLSSA-N 413.312 2.806 0 1 HFAF Cn1ncc(I)c1C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873817 NYQFBXHIPOZSIB-UHFFFAOYSA-N 410.146 2.822 0 1 HFAF C=C1C=CC(=O)N(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2CC)N1 957856807 SSXKSSSWPHSRMT-UHFFFAOYSA-N 403.895 2.843 0 1 HFAF O=c1c2nnnn2c2cnc(Nc3ccc(N4CCCC4)cc3)nc2n1C1CCCC1 1857556933 VTLUTGREMAJVSK-UHFFFAOYSA-N 417.477 2.688 0 1 HFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H](CO)C[C@@H]2CCCC[C@H]21 1857574068 XJOZHTONLIVREV-ZQOQTTQJSA-N 416.562 2.681 0 1 HFAF CCCC[C@H](C)[C@H](O)[C@H](O)C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)C(C)=O 2356343414 NYWGYGGFNSPMLY-VIWZKCCOSA-N 404.588 2.573 0 1 HFAF O=C(O)CCCC=CC[C@H]1[C@H](C=C[C@@H](O)CCOc2ccccc2)[C@@H](O)C[C@H]1O 2356710227 UUTUTDVOWPRLDV-KHSAKVFQSA-N 404.503 2.932 0 1 HFAF Cc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)c1 1325820 KNANZRYDBUNNFR-UHFFFAOYSA-N 422.572 2.737 0 3 HFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 4546823 SGJUDEXBQXFYDV-PKTZIBPZSA-N 424.541 2.791 0 1 HFAF Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](CO[P@]2(=O)OCc3ccccc3O2)O1 5939623 SJHVTCCHAAPXIX-JLELFZBKSA-N 401.319 2.596 0 1 HFAF C[C@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccccc1 13678784 YRHPMZVDWXFYJY-AWEZNQCLSA-N 418.453 2.638 0 1 HFAF CN1CCCN(CCCCNC(=O)c2ccccc2)C(=O)[C@@H](C(=O)c2ccccc2)C1 15147714 AYVZYNNBFYBXQY-JOCHJYFZSA-N 421.541 2.860 0 1 HFAF biogenic O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CCOc2cccc(F)c21 49032037 GWIYWVOOKZDFBH-MRXNPFEDSA-N 402.389 2.970 0 1 HFAF COc1cc(C[C@H]2COC[C@@H]2[C@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 85833475 COTCWLNCVLHGEY-AUSJPIAWSA-N 420.458 2.671 0 1 HFAF O=C1O[C@](Cc2ccccc2)(C(=O)NCc2nccs2)C(=O)N1Cc1ccccc1 96273464 YQQWOASTWQXNNE-JOCHJYFZSA-N 421.478 2.920 0 1 HFAF CCCCNC(=O)[C@H](CC(C)C)N[P@](=O)(O)CNC(=O)OCc1ccccc1 299844534 DHIKADGATZELAU-KRWDZBQOSA-N 413.455 2.976 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ncc[nH]c-3n2)c1 586930954 QKEXEOSZZVIVBK-UHFFFAOYSA-N 414.535 2.992 0 1 HFAF COC(=O)c1cc2nc(-c3cc(I)c(N)cc3OC)[nH]c2cn1 587179300 UNJMUILBFRMHGW-UHFFFAOYSA-N 424.198 2.607 0 1 HFAF COC(=O)c1ccc2nc(-c3cc(I)c(N)cc3OC)[nH]c2n1 587179316 VCSMPCWFQYYEGS-UHFFFAOYSA-N 424.198 2.607 0 1 HFAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587201717 BLMZPUSGJFRFRI-SNVBAGLBSA-N 409.324 2.766 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2cc(Br)c(C)nc2[nH]1 587566251 CHFGUHWDVNNEOP-UHFFFAOYSA-N 414.300 2.948 0 1 HFAF COC(=O)C[C@H](C(=O)OC)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809098 QJINXAFPHDUESW-VKHBWIJISA-N 402.260 2.690 0 1 HFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(CCN(Cc3ccccc3)C2=O)N1 962975060 XKSMSSRCSAVKIR-YWZLYKJASA-N 406.816 2.845 0 1 HFAF C[C@H](NC(=O)C1CCOCC1)c1ccc(NC(=O)N2CC(c3ccc(=N)[nH]c3)C2)cc1 1857542428 NACADUGWLZCXNP-HNNXBMFYSA-N 423.517 2.729 0 1 HFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)c1ccccc1 2356297985 IYHOXNCOAQTCLD-VDKIKQQVSA-N 418.585 2.949 0 1 HFAF COc1ccc(C(=O)NC[C@@H]2O[C@H](Cc3cc(-c4ccccn4)on3)CC[C@@H]2O)cc1 2356321378 KGZDFXMWTKWUEP-VCOUNFBDSA-N 423.469 2.626 0 1 HFAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(Cl)cc2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356397783 IKVZJSNCJSWPBO-CLAROIROSA-N 424.932 2.882 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4154499 PQTSJGQZCHGVPG-SYYKKAFVSA-N 421.497 2.962 0 1 HFAF O=C1NCN(c2ccccc2)C12CCN(CCc1ccc3nc(S)[nH]c3c1)CC2 5934386 KRDLZDUIJZBOCM-UHFFFAOYSA-N 407.543 2.823 0 1 HFAF CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(C)C 43013639 LJFJRWMOMVPQNG-CABCVRRESA-N 413.484 2.859 0 1 HFAF O=C(C(=O)N1CCN(C(=O)c2cc(F)c(F)c(F)c2)CC1)c1c[nH]c2ccccc12 45245755 UQBLFBLPCWEJSM-UHFFFAOYSA-N 415.371 2.753 0 1 HFAF O=C(NC[C@H]1N=Cc2cncnc21)[C@@H](c1ccccc1)N1C(=O)C[C@@H]1c1ccccc1 49933379 NGFGSRCDWIVFJU-TXTKFYIRSA-N 411.465 2.781 0 1 HFAF O=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1)N1CCOCC1 82141981 IMNQZVVSQHKWJE-UHFFFAOYSA-N 408.414 2.550 0 1 HFAF O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CCC1 95580398 ITWJZICNFXKTSL-XEYDSEEGSA-N 412.534 2.614 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1ccc(F)cc1)CC31CN(C)C1 95796047 MHIAJWVQKHYXFV-IBGZPJMESA-N 409.461 2.688 0 1 HFAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95892265 NZAUZBATINCGFL-KVSKMBFKSA-N 416.474 2.671 0 1 HFAF COc1ccccc1NC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CC1 95893521 ZQZYYNKPHQFEGN-SBHAEUEKSA-N 407.470 2.813 0 1 HFAF CCCNCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CNCCC)ccc1-2 96938160 DOYGODCPDKLPPC-UHFFFAOYSA-N 408.502 2.774 0 1 HFAF Cn1nnnc1[C@@H](NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C(C)(C)C 146322651 XVLDXTYTGGYMOO-CQSZACIVSA-N 412.416 2.941 0 1 HFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@H](O)C[C@]12O 253632860 IBXGFVOYNLQTCB-CHUKSGADSA-N 418.530 2.756 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299883672 RSYMPSJWQROMIJ-IAUWEYLDSA-N 406.567 2.939 0 1 HFAF Cc1cc(C)nc(OC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2cccc(F)c2-n2nccn2)n1 473171403 VEZSTDJKOXFWOC-FRQCXROJSA-N 422.464 2.885 0 1 HFAF C[C@@]1(c2ccc(-n3nnc(CO)c3CO)cc2)c2c(F)cccc2C[C@@H]2CCCN21 963113742 ZRYBJQNQRBHDBT-FDDCHVKYSA-N 408.477 2.675 0 1 HFAF CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@H](C)[C@H](O)C(=O)[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]23C)CO1 2356448355 AVQQGOZSLGRRGA-YUERWTJCSA-N 424.534 2.621 0 1 HFAF COc1ccc(CNC(=O)C[C@H](C)CC2=NS(=O)(=O)c3ccccc3N2)cc1 5985699 RSRWYKJMFNMFOD-CQSZACIVSA-N 401.488 2.941 0 3 HFAF CN(CCNC(=O)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1)CCc1ccccc1 14951332 OCTDUJURRBYNIR-OAQYLSRUSA-N 411.521 2.855 0 3 HFAF O=C1c2ccccc2[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1ccco1 95599255 ZSUWPKCVZUSFNH-FQEVSTJZSA-N 415.409 2.772 0 3 HFAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCO)cc1 4041314 XVVXIVRHFLDLIW-HKUYNNGSSA-N 405.857 2.745 0 1 HFAF CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381348 RYBMVIVSXVHFNX-GTAWCEEGSA-N 414.502 2.603 0 1 HFAF Cc1cc(O)c([C@H](c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 5889043 JMVUOXLBVAOZCN-SFHVURJKSA-N 415.471 2.730 0 1 HFAF CC1(C)S[C@@H]2[C@H](NC(=O)N/C=C/c3cccc4ccccc34)C(=O)N2[C@H]1C(=O)O 28250534 QQSAOHSLINKFKJ-AHXKFBNRSA-N 411.483 2.625 0 1 HFAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COC5)CC3)cc21 64548450 ZYZZJOLJNNFBHS-UHFFFAOYSA-N 407.514 2.941 0 1 HFAF C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)n1cccn1 103252137 BCNXERGQHXCNKJ-FBEWHJACSA-N 405.502 2.875 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1 118715215 GSJKYWKSPQNNHR-UHFFFAOYSA-N 408.437 2.690 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)NCc2cnccn2)n2c1COCC2)c1ccccc1 143851337 MMFXNOOHGYIWRB-LJQANCHMSA-N 419.485 2.619 0 1 HFAF CC(C)COC(=O)[C@H]1[C@H](c2cccnc2)[C@@H](C(=O)OCC(C)C)C(=O)C[C@@]1(C)O 169296839 LMKUOKKDOOIZLE-VQQMMKBISA-N 405.491 2.520 0 1 HFAF NC(=O)c1c(-c2ccccc2)c(Cl)n2c1CN(C(=O)NC1CCOCC1)CC2 199021995 IGFUQTAOXIEKRP-UHFFFAOYSA-N 402.882 2.612 0 1 HFAF CN1CCN(c2nc3[nH]c(Nc4ccc(Br)cn4)nc3cc2F)CC1 299830056 NUFNBSSCCXOVEX-UHFFFAOYSA-N 406.263 2.750 0 1 HFAF C=CC(=O)Nc1cc(CN=c2[nH]c(Nc3cnn(C)c3)ncc2Cl)ccc1F 473107657 JQWOFXRFUGIYCB-UHFFFAOYSA-N 401.833 2.905 0 1 HFAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(O)ncnc2[nH]1 587140046 ADXDVTFMURLUAU-GFCCVEGCSA-N 413.862 2.917 0 1 HFAF COc1cc(-c2cnc3cnc(-c4ccc(N5CCN(C)CC5)nc4)cn23)ccc1O 653765626 WUJLKBJQKIOKOT-UHFFFAOYSA-N 416.485 2.924 0 1 HFAF O=C(CC1(c2ccc(C(F)(F)F)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1 1772620574 RYHCZRMMIZDQLN-UHFFFAOYSA-N 409.448 2.963 0 1 HFAF COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c4c(c3)OCO4)[C@H]2CO)cc2c1OCO2 2356455289 NEKCZSOZRUNPLY-QEEYODRMSA-N 416.426 2.700 0 1 HFAF CC=CC=CC=CC(=O)O[C@@H]1C=C2[C@H](O)OC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12 2356711336 SZNYTCZAXYAIIP-VKCRTOQCSA-N 402.487 2.966 0 1 HFAF O=C1N=C(O)C[C@]12c1ccccc1S(=O)(=O)N2Cc1ccc(Br)cc1 576748 AGCCOJMKVWUMSW-KRWDZBQOSA-N 421.272 2.736 0 1 HFAF CN(C)c1ccc(C2=NOC[C@]2(C)C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 769673 JTTLUJMCNZWSEU-AOMKIAJQSA-N 416.522 2.619 0 1 HFAF OC[C@@H](O)[C@@H](O)c1nn(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3nc12 1622946 JKZVIHCLEIAROD-RHSMWYFYSA-N 405.241 2.662 0 1 HFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4053230 QBTGJOMGYFJDDN-SJBKTWHCSA-N 421.497 2.962 0 1 HFAF O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1)c1ccccc1 13778457 CFINSGSIDZSUDX-HXUWFJFHSA-N 424.478 2.913 0 1 HFAF C[C@@H](c1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948220 ZNNGBMRCXOODQI-DCPHZVHLSA-N 419.522 2.726 0 1 HFAF O=C(O)/C=C/C/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Oc1cccc(Cl)c1 27564140 RKQLBSBKAITLTK-LFGWPPCESA-N 408.878 2.929 0 1 HFAF CCCCNc1nccc(-c2cc(C(=O)NCCCc3cccnc3)c(O)nn2)n1 33969157 HCWKPWGUFOHZFP-UHFFFAOYSA-N 407.478 2.609 0 1 HFAF CC(=O)NCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccc(F)cc2)n1 82141058 GVRMHJZUMNXKCK-HUUCEWRRSA-N 413.497 2.949 0 1 HFAF CC[C@@H](COC)Nc1ncc(C)c(C2=CN=C(C(=O)N[C@H](CO)c3ccccc3)C2)n1 89469353 VTDWGQQBFDPKIH-AZUAARDMSA-N 423.517 2.657 0 1 HFAF CCCNC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95894468 JWYYYKBCBIPHLZ-CNNODRBYSA-N 409.486 2.684 0 1 HFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1)NCc1cccc(F)c1 95907679 WZBRFFSCCRUACF-XUVXKRRUSA-N 415.465 2.562 0 1 HFAF Cc1nc2c(NCc3ccc(S(N)(=O)=O)cc3)nccn2c1-c1ccc(O)cc1 96917503 CDMZGAKOQUVTHT-UHFFFAOYSA-N 409.471 2.670 0 1 HFAF NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1CCCCC1)C(=O)O 146542568 CMEXWCUZEGJTGX-RBUKOAKNSA-N 424.586 2.656 0 1 HFAF CCN(C)C(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701822 LCHRDGRMTUCQAH-UHFFFAOYSA-N 418.461 2.627 0 1 HFAF Cn1cc(-c2ccc3[nH]nc(-c4cc(N5CCN(C6CC6)CC5)ncn4)c3c2)cn1 221077344 JCAAUAIZPGCCTM-UHFFFAOYSA-N 400.490 2.705 0 1 HFAF C[C@]12CC[C@@H]3[C@@H]([C@@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@@]43C)[C@@H]1CC[C@H]2[C@H](O)CCCC(=O)O 261498453 TVLHFFLEOSSHFT-UZCLVKGXSA-N 424.578 2.564 0 1 HFAF endogenous,in-man CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587396676 VOUKMXLTJIECDA-LHSJRXKWSA-N 404.463 2.711 0 1 HFAF CCOC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@H](OC)C1 587584180 XACXUPJATJTWDX-SVMVAKDDSA-N 413.426 2.970 0 1 HFAF Cn1cc(S(=O)(=O)NC2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1 653782725 HQWHTQMBSLUFIZ-UHFFFAOYSA-N 420.579 2.539 0 1 HFAF c1cc2c(ncn3nnc([C@H]4CC[C@H](CN5CCC(N6CCOCC6)CC5)CC4)c23)[nH]1 1772616534 QFLPVSOGHRCGCF-IYARVYRRSA-N 423.565 2.676 0 1 HFAF Cn1cc(-c2nc3ccc(N4CCOCC4)cc3n2Cc2ccccc2)ncc1=O 1772632533 MVXHMJGXABYINU-UHFFFAOYSA-N 401.470 2.682 0 1 HFAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)cn1 1857581784 HMHUUZRYKCYDMT-UHFFFAOYSA-N 414.469 2.907 0 1 HFAF Cn1c(CNC(=O)c2cccc(COc3cc(CN)ncn3)c2)cc2ccccc21 1857609544 IKKHRXXXJRJFCW-UHFFFAOYSA-N 401.470 2.936 0 1 HFAF COC(=O)C1=C(OC)C(=O)O[C@H]1C1=C(Cl)c2cc(Br)ccc2OC1 1911583259 QZDWOPWIPAAAHQ-ZDUSSCGKSA-N 415.623 2.790 0 1 HFAF CC1=C[C@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356321238 ZUJYHTFNWOXMIK-BDTNDASRSA-N 412.578 2.830 0 1 HFAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N[C@H]1c1cccc(OC)c1 61958891 AVBOKDGJPHEODT-IBGZPJMESA-N 420.462 2.673 0 3 HFAF CC[C@@H](NC1=NS(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1 29037931 QMTVQFUSOXHPSA-YHVXIASJSA-N 413.503 2.636 0 1 HFAF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)NCCCN1CCOCC1 31848068 ZUESPZVOZJFJJD-UHFFFAOYSA-N 403.486 2.576 0 1 HFAF COc1ccc(-c2cc3c(cn2)CCc2c-3[nH]c3c2C(=O)NCC32CN(C)C2)cc1 72109975 KQIODUAXCRMNES-UHFFFAOYSA-N 400.482 2.778 0 1 HFAF COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1 95899357 FJDNYMFDFWHZHG-ZWVMGRIOSA-N 418.490 2.698 0 1 HFAF CN(C)C(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636902 ITPLMNMKAACHOG-KDURUIRLSA-N 400.567 2.813 0 1 HFAF COc1ccccc1N1CCN(CN2C(=O)C[C@@H](c3cccc(Cl)c3)C2=O)CC1 103155077 XWPLEHDBTWWUAT-SFHVURJKSA-N 413.905 2.971 0 1 HFAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1c1cccc(OCc2nonc2C)c1 169715888 HKISFMGXOIVCQX-HKUYNNGSSA-N 413.430 2.751 0 1 HFAF COC(=O)[C@@H]1C(=O)Oc2ccc(Br)cc2[C@H]1C(=O)NC1CCCCC1 205525225 SXRGCBKZESAOLZ-HUUCEWRRSA-N 410.264 2.690 0 1 HFAF Cc1cc(-c2cn(CCO)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)ccc1F 218768277 FVZJYBLPVJFOIE-UHFFFAOYSA-N 421.480 2.618 0 1 HFAF CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(Br)c(F)c2)cc1 299833997 AWXCTQPLYRKQAR-UHFFFAOYSA-N 402.245 2.852 0 1 HFAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3nn(C)c(O)c3F)[nH]c2c1 587154616 CKNWMYVHYAHLQV-UHFFFAOYSA-N 417.422 2.618 0 1 HFAF CS(=O)(=O)C[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606257 GQNMFYHKIBHJEH-RXVVDRJESA-N 411.435 2.689 0 1 HFAF NCc1cc(Oc2cccc(C(=O)N3CCc4c([nH]c5ncccc45)C3)c2)ncn1 1857608958 INFSDNCLHCOIQV-UHFFFAOYSA-N 400.442 2.802 0 1 HFAF COC(=O)CC[C@@H]1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]2[C@H](C)CCC(=O)N[C@H](C)C(=O)O 2356534781 JEZJXAGKBYFVTH-DRPPEABISA-N 409.523 2.957 0 1 HFAF C[C@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)[C@@H](OS(=O)(=O)O)C=C[C@H]3O 2356816463 DBKGGYRWOREHPJ-PTSWNOGYSA-N 416.407 2.570 0 1 HFAF CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21 13682615 OLWFUHBJTDCSBE-UHFFFAOYSA-N 404.902 2.985 0 3 HFAF COc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C3CCCCC3)C2)c1 20511511 DEPBCWJCPORYCV-SFHVURJKSA-N 423.579 2.533 0 1 HFAF COC(=O)Nc1cccc(Cn2c(Br)nc3c(N(C)C)ncnc32)c1 26166557 NNVRXEUTOBFJHM-UHFFFAOYSA-N 405.256 2.881 0 1 HFAF O=C(O)/C=C/C/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 28475359 UFUOLMNCLCRFJP-VKQYQBCJSA-N 422.905 2.971 0 1 HFAF CN(C[C@H](O)CNCc1ccccc1Cl)S(=O)(=O)c1cccc2cnccc12 29129143 NYNVBLGKIZCIPU-QGZVFWFLSA-N 419.934 2.659 0 1 HFAF CN(CC(N)=O)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1 34891619 MDUUCQWIJPWQQY-UHFFFAOYSA-N 417.897 2.688 0 1 HFAF O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12 43059615 QPIQPTBXCPADIC-UHFFFAOYSA-N 422.448 2.912 0 1 HFAF O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1 49088462 XATUHDUVAWBHDD-RUZDIDTESA-N 418.541 2.982 0 1 HFAF O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CCOc2ccc(F)cc21 49090049 MRYVGOHMJFCIFR-MRXNPFEDSA-N 402.389 2.970 0 1 HFAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1 88260731 YJDHDQCMIJFMCA-XZOQPEGZSA-N 414.571 2.995 0 1 HFAF C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2cccc(F)c12 96921538 WCWCDFCBGJVWBT-AWEZNQCLSA-N 401.463 2.842 0 1 HFAF C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Cc2cccc(F)c2)C1 116978632 BCTYJKPLCGAGFI-CQSZACIVSA-N 411.481 2.846 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 118707871 WEAMKODZQLGABJ-UHFFFAOYSA-N 410.865 2.896 0 1 HFAF COC(=O)N[C@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 145263116 JLHIYIAUXZWNPJ-KRWDZBQOSA-N 404.474 2.563 0 1 HFAF CC(C)=CCC/C(C)=C/CCn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1 211366795 GADOQTNZNVQUEX-MDWZMJQESA-N 407.344 2.585 0 1 HFAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587395458 MHBBRFFSKOGLQG-GAJHUEQPSA-N 408.454 2.503 0 1 HFAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OC)N[C@H](C)Cc1cc(Br)c(F)cc12 587810192 UBOKEGYCSUWVOC-XASULETOSA-N 414.271 2.690 0 1 HFAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ccccc1-n1ccnn1 1772637603 LPEKTSGWBHVMRT-KBPBESRZSA-N 417.395 2.839 0 1 HFAF C[C@]12CCC[C@@H](O1)[C@H]([C@@H](OC(=O)NCCCN1CCOCC1)c1ccccc1)O2 102847710 YWLYCHQXGVQOAJ-DYQZNNLLSA-N 404.507 2.860 0 3 HFAF CSCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1 12604766 YGNORQHUIRLCPO-YOEHRIQHSA-N 415.540 2.820 0 1 HFAF biogenic COc1cc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(C)CC3)C2)c2ccccc2n1 23338859 GDOZUWUNAZEBMS-GOSISDBHSA-N 424.545 2.650 0 1 HFAF CC(C)[C@@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82224292 ONTCRQDDINXSCW-IBGZPJMESA-N 424.476 2.965 0 1 HFAF OCCOCCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1 84619133 GTVOJGQRQIZKFZ-UHFFFAOYSA-N 402.882 2.546 0 1 HFAF COCC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95873985 VVOBTDJNQAGNFJ-AOHZBQACSA-N 412.505 2.890 0 1 HFAF CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Cc2cccnc2)[C@H]1CO 95878275 DPSBTGSUFSPGLV-XFQXTVEOSA-N 416.319 2.787 0 1 HFAF COc1ccc(C[C@@H]2CCn3cc(nn3)COC[C@H](Cc3ccccc3)NC2=O)cc1 95898431 DGLSYQHHAPLUOV-SFTDATJTSA-N 420.513 2.793 0 1 HFAF COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(C)C)C(C)C)ccc1OC 144754436 ZRRNBMWZMUPSPQ-VQTJNVASSA-N 421.582 2.547 0 1 HFAF COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cnc(N)nc1 146927701 JANKCESSHUPDMN-QMMMGPOBSA-N 414.832 2.944 0 1 HFAF O=C1/C(=C/N2CCNCC2)N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12 169319679 JRPXHBWRBKRUMS-JXAWBTAJSA-N 405.889 2.683 0 1 HFAF CNC(=O)c1ccc(F)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701902 CVOSXOHQKMUBEZ-UHFFFAOYSA-N 407.409 2.639 0 1 HFAF Oc1nc(=Cc2cccs2)c(O)nc1=Cc1ccc(OCc2ccccc2)cn1 299815880 KKCZFEVBVDCMBU-UHFFFAOYSA-N 403.463 2.581 0 1 HFAF O=C1COc2cc3[nH]c(Cc4csc(NC(=O)c5cccc(O)c5)n4)nc3cc2N1 587019356 LEKHWFLBJGVNKM-UHFFFAOYSA-N 421.438 2.899 0 1 HFAF COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434977 CRPOUYIBJFGEPD-DOQJBMMISA-N 417.458 2.611 0 1 HFAF CCOC(=O)C[C@]1(C(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587797032 LLLKNCPELZKOSE-QGHHPUGFSA-N 402.260 2.834 0 1 HFAF Cn1cc(I)c(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)n1 587874198 WZZDFPLCLYZBHV-UHFFFAOYSA-N 410.146 2.822 0 1 HFAF COc1ccc2c(c1OC)[C@H](c1cnc(N3CCN(C)CC3)s1)N(C)[C@@H](C)C2 962640007 YHFVJMWEBKWPLE-LIRRHRJNSA-N 402.564 2.878 0 1 HFAF Cc1ccc(N2CCN(c3ncnc(Nc4ccc(F)c(C(N)=O)c4)n3)CC2)cc1C 1772592152 DZCNLCLENZLQOR-UHFFFAOYSA-N 421.480 2.797 0 1 HFAF COC(=O)CCc1cnc(N)c(-c2ccc(C(=O)NCc3ccccc3)c(F)c2)n1 1772642930 ZJDVBAMCNGFPKX-UHFFFAOYSA-N 408.433 2.901 0 1 HFAF Cn1cncc1-c1cn(CCn2c(=N)sc3cc(OC(F)(F)F)ccc32)nn1 1857761363 DNLIYIBEAOVCKY-UHFFFAOYSA-N 409.397 2.773 0 1 HFAF CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4[C@@]5(C(=O)OC)CCC[C@]43[C@H](O)OC5)[C@H](C)C1=CC(=O)O2 2356334079 YYHHIADJWFSLJF-RBNOAFKLSA-N 420.502 2.563 0 1 HFAF COc1cc([C@@H]2Oc3c(OC)cc(C=CCO)cc3[C@@H]2CO)cc(OC)c1OC 2356375588 DKHAWRPWAKXFNA-JXFKEZNVSA-N 402.443 2.936 0 1 HFAF CC=C(COc1ccc(C[C@]2(SC)C(=O)N(C)[C@@H](SC)C(=O)N2C)cc1)OC 2356378536 NZWZHIXHRIDHJO-ICSRJNTNSA-N 424.588 2.837 0 1 HFAF O=C(COc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(-c3ccccc3)on2)CC[C@H]1O 2356414018 DHYOQBIXTSLBIF-XPNTWCBSSA-N 422.481 2.988 0 1 HFAF CC=C(C)C(=O)O[C@H]1C(CO)=C[C@@H](OC(=O)C(C)=CC)[C@H](C(C)C)[C@H]1OC(C)=O 2356467095 CUSTUSNKTKJKCL-FUMNGEBKSA-N 408.491 2.879 0 1 HFAF CN1C[C@@H](NC(=O)C(C)(C)C)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356511322 GMVHSYZDVMPDGT-QAPCUYQASA-N 423.504 2.761 0 1 HFAF Cc1c(C(=O)N2CCC[C@@](C)(C(=O)NS(=O)(=O)C3CC3)C2)oc2ccccc12 61908140 UWMIWOYOCCXZGO-HXUWFJFHSA-N 404.488 2.592 0 3 HFAF COc1cc([C@H](O)[C@@H]2C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 5395970 UNWCWBJEKCTIML-XMCHAPAWSA-N 416.426 2.506 0 1 HFAF biogenic CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1cc(-c2ccccc2)oc1C 13473326 WSSVOQXLYLWPSH-GBXWSJCFSA-N 410.470 2.999 0 1 HFAF CC(C)C[C@@H](/C=C/CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 28095751 QDSAUGWSENIMFL-AAYGWRJKSA-N 401.507 2.750 0 1 HFAF O=C1OC2(CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)CN1c1ccccc1 28763402 DTZCSVVAHAJVCF-WIYYLYMNSA-N 410.470 2.679 0 1 HFAF CO[C@H]1O[C@@H](OC)[C@@]2(O)CC[C@@H]3[C@@]4(C)CCC[C@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]12O 40846309 SAZREVKRZBBRGR-KQQQMNNVSA-N 412.523 2.531 0 1 HFAF CCOc1ccc(Cc2cc([C@]3(C)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45315574 GLURLYOHPZNJHO-CUUWFGFTSA-N 422.905 2.630 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)OC[C@H]2CCCN2C)cs1 82070925 AKMPIOQMBQFZFI-HUUCEWRRSA-N 417.531 2.965 0 1 HFAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCCCCC(=O)O)[C@@H](OC(=O)c1ccccc1)C2 87528547 SORJFXHTZLIBBZ-HLNWXESRSA-N 403.475 2.883 0 1 HFAF in-vitro C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1CC1CCCC1 100142450 GKHQQRXCSHYBEI-CQFJZHDHSA-N 413.562 2.561 0 1 HFAF CCc1ccc(CCc2ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc2)cc1 103297366 GQDDUHJSOFUKCU-OAQYLSRUSA-N 407.447 2.766 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NCCO)[C@H]2C)OCO4)cc(OC)c1OC 105521042 CHLPTPUGQIRMDQ-IPLWYIACSA-N 417.458 2.510 0 1 HFAF CC(=O)Nc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 113091465 MOGHBFAYUVDHGC-HXUWFJFHSA-N 423.448 2.518 0 1 HFAF COC(=O)[C@@H]1C(=O)CC[C@H]2[C@@]1(C(=O)OC)CC[C@@H](C)[C@]21C[C@H](c2ccoc2)OC1=O 238731090 YPOLFIYTRHFVLO-ZZWSOCJBSA-N 418.442 2.612 0 1 HFAF CC[C@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 238752554 GOOQGTUGASFJCR-HMWVKOMGSA-N 414.502 2.709 0 1 HFAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)c2cccc(N)c2)CC(=O)O1 253641740 SNQFDHZTBOVQLH-PRBUFFLDSA-N 421.559 2.555 0 1 HFAF O=C(Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1)C1CC1 263620844 OLJJIVPNEQZRJR-UHFFFAOYSA-N 407.517 2.673 0 1 HFAF in-vitro COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587396725 VXQWLRMYASIEBN-LHSJRXKWSA-N 404.463 2.711 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1Cl)O2 587412227 YASQPBFFXQJWOI-IAQYHMDHSA-N 409.895 2.802 0 1 HFAF CC1=C[C@@]2(CC(=O)N1CCC(=O)O)N[C@H](C)Cc1cc(Br)c(F)cc12 587762180 XKRLGZFAAOWRNC-MGNBDDOMSA-N 411.271 2.929 0 1 HFAF C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(C)c2c1 1857615955 OBAMRHUJXXGMAF-QGZVFWFLSA-N 415.493 2.968 0 1 HFAF C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2[C@@H](O)CCCC(=O)O)[C@H](O)C[C@H]1C[C@@H](O)C[C@H](O)[C@]31C 2356284862 TVLHFFLEOSSHFT-ZEBQUXTQSA-N 424.578 2.564 0 1 HFAF CC[C@@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@H]([C@@H]4C[C@@H](C)C(=O)O4)N2CCCC[C@]13O 2356336720 QQZUFGGTELUCTG-AKTXQTKUSA-N 423.550 2.638 0 1 HFAF Fc1ccccc1CN1CCC[C@@H]1c1nc(C2=CN[C](N3CCOCC3)C=C2)no1 2356860416 UHKCBLGSOBAQQB-LJQANCHMSA-N 410.473 2.868 0 1 HFAF C[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1 5068195 ZOCVRUICZCXAIR-XJKSGUPXSA-N 416.528 2.722 0 3 HFAF O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 4845944 VZJGNOPVKAXTPB-WIYBCGNWSA-N 402.494 2.945 0 1 HFAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(CCOC)Cc1cccs1 7006918 SDRUHKFWUMVCGU-UHFFFAOYSA-N 400.522 2.707 0 1 HFAF Nc1cnccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 13760425 JQKRQKUNQKFRTP-UHFFFAOYSA-N 410.547 2.606 0 1 HFAF O[C@@H]1CN(Cc2c[nH]c3ccccc23)CC[C@H]1N1CCN(CCc2ccccc2)CC1 23373241 DGBXSYREOFXXEW-CLJLJLNGSA-N 418.585 2.963 0 1 HFAF COc1ccc([C@H]2C[C@H](N3CCN(CCN4CCNC4=O)CC3)c3ccccc32)cc1 26377473 YJQDMAVDLRKARR-RPWUZVMVSA-N 420.557 2.915 0 1 HFAF CS(=O)(=O)Nc1ccc(C(=O)C2CCN(CCCc3ccncc3)CC2)cc1 27989962 KCMLJVMARPOPSX-UHFFFAOYSA-N 401.532 2.981 0 1 HFAF O=C(Nc1ccccc1N1CCNCC1=O)c1csc(-c2ccc3c(c2)CCO3)n1 84730187 ZWMXNVARXBNQGW-UHFFFAOYSA-N 420.494 2.934 0 1 HFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C 95732712 VRPITXDQEALDAT-LZJOCLMNSA-N 418.559 2.684 0 1 HFAF CN(C)CC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874851 XOEXXRKEOJLPAM-VDKIKQQVSA-N 407.558 2.666 0 1 HFAF Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(S(C)(=O)=O)CCCCN3[C@H]2CO)cc1 95874933 DQONZGXXCUBKLF-XPWALMASSA-N 414.571 2.846 0 1 HFAF C[C@@]1(c2cccc(F)c2)CCCN1c1ccn2ncc(NC(=O)N3CC(O)C3)c2n1 118398754 VDXGZMWESOKUJV-NRFANRHFSA-N 410.453 2.592 0 1 HFAF CCCC[C@@]1(C(=O)OC)N[C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 169302084 KKYRICWKTWJNLC-DBYOASNMSA-N 422.481 2.944 0 1 HFAF Cc1ccc(CN2C[C@@H](C)[C@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205443372 DEYHKEDGDQQMMT-VQIMIIECSA-N 407.518 2.856 0 1 HFAF Cn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@H](Nc3cccc(C#N)c3)C2)c1 220580320 JOHFQUHPHIDMNM-UXHICEINSA-N 407.499 2.561 0 1 HFAF CCOC(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1 587134989 ZFNQBWBUYPEZMN-UHFFFAOYSA-N 413.377 2.635 0 1 HFAF O=C(O)c1cccc(NC(=O)[C@@H]2C[C@@H]3C(=O)C[C@H](c4ccccc4)C[C@@H]3NC2=O)c1 618016555 AYYRSWPCQCGQPV-BVBHFADKSA-N 406.438 2.591 0 1 HFAF COc1ccc([C@@]2(CCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963017523 CTISOFMSUGAFHB-LFVRLGFBSA-N 410.470 2.866 0 1 HFAF COC(=O)Cc1ccc(OC[C@H](O)CN2CCN(c3cc(C)cc(C)c3)CC2)cc1 1857759751 OBGIBXURFSQVEO-JOCHJYFZSA-N 412.530 2.581 0 1 HFAF CS[C@]1(Cc2ccccc2O)NC(=O)[C@@](Cc2ccccc2)(SC)NC1=O 2356791588 ISTWVTSUKTVELB-UXHICEINSA-N 402.541 2.542 0 1 HFAF Cc1cc(=O)n2nc(N3CCC(C(=O)N[C@H]4CCCc5ccccc54)CC3)sc2n1 4437676 WIPVKJZNGAGNLB-SFHVURJKSA-N 423.542 2.870 0 3 HFAF Cn1c(=O)cc(OCC(=O)N2CCN(c3ccccc3Cl)CC2)c2ccccc21 201467808 RBIIPCJAXPEQNU-UHFFFAOYSA-N 411.889 2.920 0 3 HFAF COc1ccc(-c2ccc(N3C[C@@H](CNC(C)=O)OC3=O)cc2Cl)ccc1=O 1485701 GKPWYPTZTOWYDE-OAHLLOKOSA-N 402.834 2.837 0 1 HFAF O=C(O)CCNC(=O)[C@H](Cc1ccccc1)O[P@@](=O)(O)CCc1ccccc1 2001464 RDOUPIADSAQBRY-SFHVURJKSA-N 405.387 2.633 0 1 HFAF CC(C)CNc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC(C)C)cn2)CC1 3981833 XBDPQVYCECRPOB-UHFFFAOYSA-N 424.549 2.645 0 1 HFAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4049481 VMRNUWODOIFQFI-PKOBYXMFSA-N 406.841 2.696 0 1 HFAF O=C(Cc1ccccc1)NCc1ccc(-c2nc(C(=O)N3CCC[C@H](O)C3)co2)cc1 34323696 WXNWKUMBMQPISR-FQEVSTJZSA-N 419.481 2.797 0 1 HFAF CO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@H]3CC[C@@](C)(OC(C)=O)[C@@H]4[C@H]3[C@H]2O[C@@H]4C[C@@]1(C)O 58559867 BFRZTCFDEPTFFN-GPUACNSASA-N 424.534 2.620 0 1 HFAF COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(F)cc5)c-4ncnc32)cc1 66066131 BVEKFUZLHGAROO-UHFFFAOYSA-N 416.416 2.732 0 1 HFAF CCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)cc1F 73196693 JJPXAHVOBVPAIR-MRXNPFEDSA-N 407.423 2.849 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c(-c3ccco3)n2)CC1 82141863 SMSWAVFZCPNSJP-CRAIPNDOSA-N 411.506 2.714 0 1 HFAF COC1CCC([C@H](C)Nc2nc(N3CCN(c4ncccn4)CC3)ncc2C)CC1 82204153 ROFFXZUBTHOXAX-VIQWUECVSA-N 411.554 2.907 0 1 HFAF CCOCCC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)C[C@H](CC1CCCCC1)N2 82210978 ACJUJJFODMNART-INIZCTEOSA-N 406.527 2.721 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@H](C)[C@H](OC)CN(C)C2=O 95688612 GQKMEBDXNYRVIF-RZQQEMMASA-N 405.539 2.861 0 1 HFAF CO[C@]12CC[C@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CCF)[C@H]2O5 100660188 XXLQXKSFJACPFR-OTMCPCFHSA-N 417.521 2.947 0 1 HFAF CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(C)c2NC1=O 103298342 SIRRIKDYRHMZQE-IBGZPJMESA-N 423.441 2.925 0 1 HFAF NC(=O)c1cccc2c(NCc3cccc(Nc4ncnc5[nH]cnc45)c3)ncnc12 114348651 DVEOTEMULYJRLQ-UHFFFAOYSA-N 411.429 2.751 0 1 HFAF CCCCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@H]1c1cc(OC)c(OC)cc1OC 169690544 IMJJUXZVLQAZPY-ROUUACIJSA-N 402.451 2.959 0 1 HFAF Cc1ccc(CN2C[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)[C@@H](C)C2)cc1 205443362 DEYHKEDGDQQMMT-QFBILLFUSA-N 407.518 2.856 0 1 HFAF Cc1c2c(nn1C)[C@@H](c1ccccc1-c1ccc(C(=O)O)c(F)c1)N[C@@H](C(=O)O)C2 962703537 CIGXKTXSGOGFLP-RTBURBONSA-N 409.417 2.921 0 1 HFAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)c2cccc(N)c2C(=O)c2cccc(N)c21 962933211 SOXUHAMIYRCILT-RUZDIDTESA-N 412.493 2.535 0 1 HFAF Nc1cccc(CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCCc2cccnc2)c1 1772604615 LQIJPNFAXAXJTQ-FQEVSTJZSA-N 417.531 2.524 0 1 HFAF O=C(O)c1cnc(-c2ccc(OCc3ccc(F)cc3)c(-n3ccnn3)c2)nc1O 1857570183 LFOOBOLPFOVJLW-UHFFFAOYSA-N 407.361 2.846 0 1 HFAF N=c1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CC[C@H](C(N)=O)C3)nc2[nH]1 1857609677 JSOMOZXPIOLBHE-VIFPVBQESA-N 403.273 2.723 0 1 HFAF OCc1ccc(/C=c2\nc(O)/c(=C/c3cccc(Oc4ccc(F)cc4)c3)nc2O)o1 1911570771 OHAYHZZWABYOIU-ACXSEBCSSA-N 420.396 2.562 0 1 HFAF NC(=O)C[C@H]1CCCC[C@H]1CNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1 1911576444 HYTVWZSYYLWZPR-SQNIBIBYSA-N 418.538 2.541 0 1 HFAF CC=C(COc1ccc(C[C@@]2(SC)C(=O)N(C)[C@H](SC)C(=O)N2C)cc1)OC 2356378538 NZWZHIXHRIDHJO-UYAOXDASSA-N 424.588 2.837 0 1 HFAF COc1cc2c(c(CC=C(C)C)c1O)O[C@@H]1Oc3cc(O)cc(O)c3C(=O)[C@]21O 14658550 YYJMHKGPLXBIAH-LEWJYISDSA-N 400.383 2.502 0 1 HFAF biogenic CCNC(=O)c1cc([C@@H](O)CN[C@H](C)CCc2ccc3c(c2)OCO3)ccc1O 27075725 YACSDLMXVJCBGL-KUHUBIRLSA-N 400.475 2.515 0 1 HFAF Cc1cc2n(c(=O)c1C(N)=O)Cc1cc3ccc(OCCN4CCCCC4)cc3nc1-2 27655869 NYBSUHHZSXGBMH-UHFFFAOYSA-N 418.497 2.697 0 1 HFAF COc1cc2ncnc(NNC(=S)NC(=O)c3cccc(Cl)c3)c2cc1OC 84705820 YBIUBNNGNKBLOY-UHFFFAOYSA-N 417.878 2.932 0 1 HFAF O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95894041 YIGCTOXZHGFAEQ-BHDDXSALSA-N 417.440 2.850 0 1 HFAF CC(C)(O)CNc1ncc(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)c(C2CCC2)n1 101584798 JRNJLMMFPDHAJY-POIHLJELSA-N 414.550 2.596 0 1 HFAF COc1ccc(-c2cc3c(C)nc(N)cc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1 103259808 BSOQJARDANKISZ-CALCHBBNSA-N 424.501 2.850 0 1 HFAF C[C@H](C(=O)NCc1cc(C(C)(C)C)nn1C)c1ccc(NS(C)(=O)=O)c(F)c1 113486610 BTNVIUSDNGHALT-LBPRGKRZSA-N 410.515 2.648 0 1 HFAF N[C@H]1COCC[C@H]1Nc1cc2cn[nH]c(=O)c2c(Nc2cccc3sccc23)n1 147029966 RYPRWGDBPQBPEG-DZGCQCFKSA-N 408.487 2.805 0 1 HFAF COc1ccccc1C(=O)NC[C@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1 207623755 JCEGNSICMYRRNX-MRXNPFEDSA-N 409.408 2.912 0 1 HFAF O=S(=O)(NCc1nc2cc3c(cc2[nH]1)OCO3)c1ccc(Br)s1 586942921 RKCBDECXSYOICW-UHFFFAOYSA-N 416.278 2.594 0 1 HFAF O=C(O)c1cccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 587002840 OVTIJENHFMPUFZ-UHFFFAOYSA-N 416.231 2.992 0 1 HFAF O=C(O)[C@@H]1[C@H]2C[C@@H]([C@H]1C(=O)O)[C@@]1(C2)NC2(CC2)Cc2ccc(Br)cc21 961317091 DXRLYGFCURPSNG-OVMPQMAGSA-N 406.276 2.764 0 1 HFAF COc1cc2c(cc1OC)[C@](CN1CCNCC1)(c1cccs1)N(C)[C@@H](C)C2 962640226 ZGRHFQARMSHFMK-KSFYIVLOSA-N 401.576 2.791 0 1 HFAF Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2N=C(N3CCOCC3)NC(=N)N2)cc1 1857575225 ZVRANUFPQZBODP-OAQYLSRUSA-N 415.501 2.662 0 1 HFAF CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@@H](CC(=O)NC2CCCCC2)C1 61922988 ILSYORQGXUNUMP-GOSISDBHSA-N 421.582 2.853 0 3 HFAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758530 ZFWSFHDQWYZUED-QUCCMNQESA-N 416.518 2.789 0 1 HFAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758533 ZFWSFHDQWYZUED-AZUAARDMSA-N 416.518 2.789 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 4051817 NNTPKKOWFZHDBD-AGHHOFFYSA-N 407.470 2.524 0 1 HFAF COc1cc(C[C@@H]2COC(=O)[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 14437764 LSSNBHGWOAHIQS-CABCVRRESA-N 416.426 2.721 0 1 HFAF biogenic COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1C[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CCC(=O)[C@]21C 40392135 FGVVZVPAVGZHMX-SHLUOHGRSA-N 418.486 2.787 0 1 HFAF in-vitro COc1ccc(CNc2cnc(-c3ccc(C[C@H](N)C(=O)O)cc3)cn2)cc1OC 40895680 CUMRHPSEYLYTRS-KRWDZBQOSA-N 408.458 2.727 0 1 HFAF COC(=O)C1=C[C@@H]2C3=C(N4CCCN(C)CC4)c4ccccc4N(C)C3=N[C@@H]2C=C1 169301615 WYSWBAFAVAIVFM-RBUKOAKNSA-N 404.514 2.551 0 1 HFAF COC(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1 653886913 INBCVOZJQNKFQR-UHFFFAOYSA-N 405.410 2.798 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cnc4c(N)ncnc43)O1)OC2 5931329 SLENKANPYVXVAP-LEHFNCSKSA-N 415.346 2.904 0 1 HFAF C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc(CO)c(C=O)c1O2 6031123 NZIVCAVTGFEAJT-UIWGWDGISA-N 404.503 2.575 0 1 HFAF Fc1ccccc1N1CCN(c2ncc3c(n2)CCN(Cc2ccccn2)C3)CC1 15779717 ZWZZZKWCXROEJJ-UHFFFAOYSA-N 404.493 2.896 0 1 HFAF COc1cc2c(cc1OC)[C@H](O)[C@H]1c3c(c(OC)c(OC)c(OC)c3-2)CCN1C 26976398 VYTSKBJAUKIOPN-MOPGFXCFSA-N 401.459 2.973 0 1 HFAF CCOC(=O)[C@@H]1CSCN1C(=S)SCc1ccc2nc(C)[nH]c(=O)c2c1 28334030 CPXLBDSTVAJLIM-AWEZNQCLSA-N 409.558 2.688 0 1 HFAF CCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 45286778 AJINREBJQTYYQG-UHFFFAOYSA-N 401.438 2.622 0 1 HFAF CN1C(=N)N[C@@](c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)C1=O 45318235 ZREWWVASMZJDGY-QHCPKHFHSA-N 400.438 2.760 0 1 HFAF O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)n1 64448700 NEGLDDATOGSCRT-UHFFFAOYSA-N 409.877 2.959 0 1 HFAF O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)c2ccccc2S1(=O)=O 66263413 CLOAVAWXJHGPOS-UHFFFAOYSA-N 400.378 2.758 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(-c3ccccc3)n2)CC1 82133313 XSQZUMNKCIFVGS-ROUUACIJSA-N 421.545 2.930 0 1 HFAF CCN(C)c1ncc(C(=O)N2CCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144028 RUAOCMYHAHVRRC-UHFFFAOYSA-N 400.479 2.862 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CN(C)C1 95865098 ZMGNRGJAEXQFIN-FQEVSTJZSA-N 407.514 2.918 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C)cc4)cc3)[C@H]2C1 95866027 HKFCWGCWKVJALL-XPNTWCBSSA-N 407.514 2.753 0 1 HFAF CC[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 212169302 AYHIGZGARNWBQM-CQSZACIVSA-N 416.478 2.581 0 1 HFAF Cc1ccccc1-c1nnc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)o1 218187303 CCYGBRQOYRJHRW-GZBFAFLISA-N 410.434 2.714 0 1 HFAF Cn1cnc2cc(-c3cc(NC[C@H](O)CN4CCc5ccccc5C4)n[nH]3)ccc21 220138895 PIGDBEGILVSVGP-IBGZPJMESA-N 402.502 2.795 0 1 HFAF CCc1cc([C@H]2[C@@H]3CN(C4COC4)C[C@@H]32)cc(-c2cnc(N)c(OC(F)F)c2)n1 653680473 WDSSPOXIVGJUEN-MNZLEMJZSA-N 402.445 2.934 0 1 HFAF COc1ccc([C@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1CS(C)(=O)=O 963026806 KPBDJUTZLGFPQH-PEBXRYMYSA-N 414.527 2.557 0 1 HFAF N=c1cc(C(F)(F)F)c(-c2nc(N3CCCCC3)c3c(n2)N2CCOC[C@H]2C3)c[nH]1 1857540623 ZGIKRQIWUKJPFY-GFCCVEGCSA-N 420.439 2.722 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@H](O)[C@@H]2O)c1 2356432230 UMHMGSDWQARRLJ-DIECFANBSA-N 411.380 2.508 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)C/C=C/c1ccccc1 61928296 IEWQJLLBCCOPJL-AEVNEEFTSA-N 416.474 2.725 0 3 HFAF COC(=O)[C@@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 96020386 QZJUESAOKFDAJG-IBGZPJMESA-N 422.934 2.529 0 3 HFAF COc1cccc(CCNC(=O)[C@@]2(C)CON=C2c2ccc(N(C)C)cc2)c1OC 769879 XOSZJCIIAFXCEI-QHCPKHFHSA-N 411.502 2.869 0 1 HFAF COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCCN(C)CC2)c(OC)c1C 11977559 MDEWKNVFDSWDGU-FQEVSTJZSA-N 415.578 2.778 0 1 HFAF CC(=O)O[C@H](C[C@]12COC(=O)[C@@H]1CC=CC2=O)C1=C(C)C[C@@H](c2ccoc2)OC1=O 14689998 LDAPWINSHSPWIW-FSTVOOFJSA-N 414.410 2.594 0 1 HFAF biogenic C=C[C@]1(C)C[C@H](O)C2=C([C@H]1OC(C)=O)[C@H](O)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C 14811957 RSDAPIIQMYPUII-XSVVAOEFSA-N 406.519 2.922 0 1 HFAF biogenic CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O 25110102 AAVPYXIRAZRMOV-GDBMZVCRSA-N 415.379 2.731 0 1 HFAF N=C(N)c1ccc(N2CCC3(CCC(C(=O)NCCCC(=O)O)CC3)CC2)cc1 28757079 ZRMNAAYJYIZPNZ-UHFFFAOYSA-N 400.523 2.728 0 1 HFAF CCCNC(=O)C1CCC(c2nc3c([nH]2)c(=O)n(CCC)c(=O)n3CCC)CC1 29556125 VFFCYYPBFNEVDH-UHFFFAOYSA-N 403.527 2.506 0 1 HFAF O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccncn1 95591694 JZWVHHDTNCGMIX-UHFFFAOYSA-N 419.514 2.510 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nnc(-c2cccc(F)c2)o1 221666407 ILNTZEINCNMYCW-MISXGVKJSA-N 414.397 2.545 0 1 HFAF COc1ccc(-c2cc(C3CC3)nn2C)cc1S(=O)(=O)N[C@H]1CC[C@H](O)CC1 299827431 JGFAOJUMOPALDA-WKILWMFISA-N 405.520 2.555 0 1 HFAF Cc1cc(C)nc(N[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2cc(F)ccc2-n2nccn2)n1 473170703 KXRMWKSPIDZWDE-HHXXYDBFSA-N 407.453 2.671 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(SC)cc3[nH]2)[C@H](C)O)cc1 586933972 AGEHPHWKSPEUTH-APPDUMDISA-N 407.517 2.694 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](CN)(c1ncn(Cc3ccccc3)c1N)CC2=O 587470132 IIJGIQPEOHXLDT-QHCPKHFHSA-N 406.486 2.991 0 1 HFAF CCOC(=O)C[C@@]1(c2ccn(C)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580091 GZFAMOUUIVONJO-KNQAVFIVSA-N 408.410 2.936 0 1 HFAF C=C(C(=O)O)c1cc(O)n(-c2cc(Br)cnc2Br)c1O 587940105 MBMSUUNIMXWNIQ-UHFFFAOYSA-N 404.014 2.906 0 1 HFAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587970941 PCPWOQXFCLDPKC-AYMMMOKOSA-N 409.114 2.723 0 1 HFAF O=C1N[C@@H]2CCCC[C@@H]2N[C@H]1c1ccccc1NS(=O)(=O)c1ccc(F)cc1 618014640 OKNAZMDUQZWHRH-OTWHNJEPSA-N 403.479 2.698 0 1 HFAF CN1C=CN([C@H]2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1 1772583413 LOOFFEIQOHYSOR-CQSZACIVSA-N 404.439 2.764 0 1 HFAF Cc1cn(CCCCOCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O 13558101 SZSZKBDRUJPXRF-UHFFFAOYSA-N 406.416 2.617 0 1 HFAF CC(C)(Cc1cc2ccccc2[nH]1)NC[C@@H](O)COc1ccccc1S(C)(=O)=O 28330869 OLEWYPKIRFKTOD-GOSISDBHSA-N 416.543 2.922 0 1 HFAF O=P(O)(O)C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)cc1)P(=O)(O)O 35049972 OGBCSKFECQHDBF-UHFFFAOYSA-O 420.318 2.990 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](C)CCN2CCN(c3ccc(F)cc3)CC2)cc1 40429674 DYKKTQJWQWWKPU-QGZVFWFLSA-N 421.538 2.713 0 1 HFAF COc1ccccc1CNC(=O)c1ccc(N2CCN(c3ccncc3)CC2)cn1 45194117 UEGPBYLIXOUCCJ-UHFFFAOYSA-N 403.486 2.742 0 1 HFAF O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(C(=O)c3ccccc3)C[C@@H]2O)CC1 72182614 HZNXKDXDTGXESL-VXKWHMMOSA-N 410.489 2.996 0 1 HFAF Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCC(O)CC2)c2nc[nH]c2n1 84655145 SWEKBQYCIDGILM-UHFFFAOYSA-N 423.521 2.957 0 1 HFAF O=C1CNc2ncc(-c3ccc(-c4ncn[nH]4)cc3)nc2N1CCC1CCOCC1 113192038 MRVNZUNWYGONNW-UHFFFAOYSA-N 405.462 2.504 0 1 HFAF COc1cnc2c(C(=O)Nc3cc(Cl)ccc3N3CCC(CN)CC3)cnn2c1 113653050 KYAGVXVKXLVTSZ-UHFFFAOYSA-N 414.897 2.819 0 1 HFAF O=C(Nc1ccc(S(=O)(=O)NC[C@H]2CCOC2)cc1)N1Cc2ccccc2C1 166825959 DBHRFTJAXIPUBD-OAHLLOKOSA-N 401.488 2.549 0 1 HFAF NC[C@@H](NC(=O)C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)C1CCCCC1 169325491 MSOLNCSVZOTSMV-VQTJNVASSA-N 412.509 2.993 0 1 HFAF C[C@@H]1CCC/C=C\[C@@H]2O[C@H](C[C@@H](O)C/C=C\C=C\[C@@H](O)C/C=C\C=C/C(=O)O1)[C@H]2O 169356693 YWWAYEWLZVNRNN-WDFKDSCKSA-N 418.530 2.903 0 1 HFAF Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)oc2c(C=O)c(O)ccc12 199598876 FEJCUYOATFXGBS-UHFFFAOYSA-N 406.438 2.674 0 1 HFAF CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OC(C)C 299819640 AYARGXJHCUGUOP-GFULKKFKSA-N 404.507 2.993 0 1 HFAF COC(=O)[C@@H]1CC(=O)[C@H](C(=O)OC)c2c1nc1cccc3c1c2-c1ccccc1C3=O 587105908 BOHYBEDACQFATB-KUHUBIRLSA-N 415.401 2.932 0 1 HFAF COC(=O)c1cc2[nH]c(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)nc2cc1OC 587163350 KOEOVKVNJXBUQG-UHFFFAOYSA-N 410.405 2.775 0 1 HFAF CCOC(=O)Cn1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nn1 587762402 YIBLETQSEWVTHP-DYZYQPBXSA-N 411.275 2.541 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(Cl)cc4)CC3)n2)c1 1772621517 LHJRHRIQFVIMTR-UHFFFAOYSA-N 423.908 2.955 0 1 HFAF C[C@@H]1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CNC3=O 2356440265 UKFJJQFTYRFTPB-YPJNYYTJSA-N 401.503 2.515 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1ccccc1 61896503 DVMXXMJRAOTDGW-HXUWFJFHSA-N 420.918 2.520 0 3 HFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccc(F)c1 198623855 NWKARBCFYBWVPG-LEWJYISDSA-N 423.488 2.738 0 3 HFAF C[C@@]1(c2nnnn2Cc2ccccc2)Cn2nccc2C(=O)N1Cc1cccs1 205858196 PSAQJNCVDJYHGI-FQEVSTJZSA-N 405.487 2.551 0 3 HFAF CNC[C@@]1(C)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 3644558 WVNPJTBSXXFWIJ-OAQYLSRUSA-N 403.454 2.618 0 1 HFAF COc1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2ccc4c(c2)OCO4)C3)nn1 12022302 CGQUCHJAEURSRX-OAHLLOKOSA-N 405.410 2.614 0 1 HFAF CN1C(=O)N(c2cn(C)cn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 64539341 LHANPCODMQVUSW-LBPRGKRZSA-N 415.803 2.649 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccc(F)cc1 82141436 GMWQINQBKZUEKA-HUUCEWRRSA-N 413.497 2.631 0 1 HFAF O=C1CN=C(n2cnc(C3CC3)n2)C=C2c3cccc(-c4nccs4)c3CCN12 149063725 DOLMPPAKPUQJRP-UHFFFAOYSA-N 402.483 2.965 0 1 HFAF COCCCn1cc(Cl)c2ccc([C@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21 204335696 UHYIJJQHEZOFOU-MGPUTAFESA-N 418.969 2.945 0 1 HFAF Cc1cccc(CNc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1C 205035450 PTFNXFOVBIVWDM-IUXPMGMMSA-N 417.473 2.713 0 1 HFAF N=c1[nH]c2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)nc-2c(Cl)[nH]1 587004512 VPHXURCEBIVKPH-LURJTMIESA-N 408.643 2.768 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2c1 587129405 YGPUEUMRWQEZOU-UHFFFAOYSA-N 421.433 2.636 0 1 HFAF CC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)c1ccc(C)cc1 587216781 LXSBRNIPGOKRBJ-SFHVURJKSA-N 400.504 2.542 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](CCN1CCOCC1)(c1cn(C)nc1C)CC2=O 587476143 POVXGFYWAZOQSI-HSZRJFAPSA-N 413.518 2.970 0 1 HFAF CC[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)C[C@@H](C)C1=O 653791299 HDNMAEUEBQALMF-CZUORRHYSA-N 411.424 2.528 0 1 HFAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2C2(CCC(N3CCOCC3)CC2)N1 962723248 YTLOSZZZMSVZQG-IUNXBHMESA-N 416.415 2.914 0 1 HFAF CC(=O)Nc1ccc(NC(=O)Cn2c(CC(=O)N3CCCC3)nc3ccccc32)cc1 903377 KVFCHIJEEKLLLO-UHFFFAOYSA-N 419.485 2.798 0 3 HFAF Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCOCC3)c(=O)[nH]c2c1C 19234206 STMMPWMOQCSVTC-HXUWFJFHSA-N 408.506 2.668 0 3 HFAF Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)Nc4ccc(Cl)cc4)C3)sc2n1 6807181 UVJBOHXJAQFYLW-GFCCVEGCSA-N 403.895 2.968 0 1 HFAF Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1cccc(F)c1)CCC3 13608884 QPRDXUYNINPIJV-UHFFFAOYSA-N 424.428 2.757 0 1 HFAF CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3OC)n2C)n(CCC)c1=O 26398905 IRFCNWTWPGGCAZ-PKNBQFBNSA-N 412.490 2.904 0 1 HFAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1 40833927 BEBQBKNPFJZANL-UHFFFAOYSA-N 420.488 2.821 0 1 HFAF CC(=O)c1nnn(-c2cnn(CCCc3ccccc3)c(=O)c2Br)c1C 103235309 FXWLDVCXRGIOFD-UHFFFAOYSA-N 416.279 2.730 0 1 HFAF CC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1cccc(C)c1 205050811 FZVCUTATXGHVOB-ZWKOTPCHSA-N 419.547 2.537 0 1 HFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3ccncc3F)C[C@H]3C[C@@H]32)c2ccccc21 205054016 SMQNLVRDBORYBS-VQTKTOELSA-N 422.420 2.736 0 1 HFAF COc1ccc(CC2CN([C@@H](C)c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205424672 KOOOVKDNLYYFCF-HNNXBMFYSA-N 423.517 2.556 0 1 HFAF Cn1cc(-c2ccc3[nH]nc(-c4cc(N5CCc6nccnc6C5)ncn4)c3c2)cn1 225571398 ZIXCPFCCDBEGDV-UHFFFAOYSA-N 409.457 2.773 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299882540 PXWCFOMFIUCOFP-UBSRSHGUSA-N 422.525 2.989 0 1 HFAF COC(=O)c1ccc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2c1OC 586925663 IKQDTROCWVMJRG-UHFFFAOYSA-N 416.455 2.577 0 1 HFAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccccc4)n3)CO[C@H]12 2356839425 LUHQKTIVKUNPRR-KOUHRCEDSA-N 422.510 2.511 0 1 HFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCN1CCOCC1 770379 VAIIDIOSIGVQPS-GMAHTHKFSA-N 423.513 2.626 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1 28473693 ZWMSFNHMNBRVKZ-JSJNYSNDSA-N 415.921 2.591 0 1 HFAF CCN(CC)CCn1nc2c3c(c(NCCN)ccc31)S(=O)(=O)c1ccccc1-2 29324248 PQNDLIIMIXMLOM-UHFFFAOYSA-N 413.547 2.562 0 1 HFAF COC(=O)N1CCc2c(sc(N)c2C(=O)c2cc(OC)c(OC)c(OC)c2)C1 40425224 IRQMNELMQGGCAT-UHFFFAOYSA-N 406.460 2.712 0 1 HFAF CCOCCn1nc(CC)c2nc(N3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21 49113323 GAZBPJSYFHKHNT-UHFFFAOYSA-N 424.553 2.624 0 1 HFAF COc1ccc(Oc2nc(NCc3ccccc3OC)nc(N(C)CCO)n2)cc1 82065776 QIYOXPLKYLIDHK-UHFFFAOYSA-N 411.462 2.722 0 1 HFAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cnn(C)c5)cc34)cn2)CC1 96274065 NORNHGBBAOYKDO-UHFFFAOYSA-N 405.462 2.857 0 1 HFAF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(NC(C)=O)N(C)C1=O 141933054 LJKLWLCNANKZDV-VZTJNBFISA-N 419.525 2.739 0 1 HFAF O=C(NCCCCC1CCN(C(=O)[C@H]2CCOC2)CC1)N1Cc2ccncc2C1 167031430 KAOZXKOTEIRXDU-IBGZPJMESA-N 400.523 2.552 0 1 HFAF C[C@H](NC(=O)CO)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709626 PHKZILNACYHFNG-KBXCAEBGSA-N 421.444 2.553 0 1 HFAF OCCN1CCCN(c2cccc(-c3n[nH]c4cnc(-c5cccnc5)cc34)n2)CC1 205265649 WSOCLUPCQAJVEN-UHFFFAOYSA-N 415.501 2.586 0 1 HFAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2)C1 299878554 JGWNBWZVJSPELX-ZIFCJYIRSA-N 421.545 2.963 0 1 HFAF Nc1ccccc1[C@]1(C[C@H](N)C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576459 ORZIPOLCHMQMBX-NVVBAYIOSA-N 420.421 2.634 0 1 HFAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(N1)C(=O)N(Cl)c1ccccc12 962648302 ZLMGTPDUSMYDOG-GTNSWQLSSA-N 412.751 2.928 0 1 HFAF Cc1nc(N)nc(N)c1CN1CCN(c2cc(Cl)ccc2-c2ccccn2)CC1 1772635300 FPMVMYZRURINRF-UHFFFAOYSA-N 409.925 2.987 0 1 HFAF CCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1 1857588841 TVJHYPSBXCGNGX-IGLWBYBESA-N 404.890 2.678 0 1 HFAF Cn1nc(C(=O)N2CCC(F)(F)CC2)c2ccc(N=c3[nH][nH]c4cccnc34)cc21 1857650359 CRDYDPIUQVIJQS-UHFFFAOYSA-N 411.416 2.881 0 1 HFAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)Cc1cc(F)ccc1F 61905890 BRJOQSNOHMXILC-OAQYLSRUSA-N 402.397 2.908 0 3 HFAF O=C(O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 2242276 YZPJZVYRNIYICZ-DJDHSFSDSA-N 402.406 2.949 0 1 HFAF O=C(O)c1ccc(O)c(-c2cc([C@@H]3Oc4cc(O)cc(O)c4C(=O)[C@H]3O)ccc2O)c1 14514355 HPQHGBFQHWMBIV-RTWAWAEBSA-N 424.361 2.552 0 1 HFAF biogenic C[C@@H](C(=O)NCC(F)(F)F)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824912 QFXOFAZGWOMTPP-YVEFUNNKSA-N 419.403 2.802 0 1 HFAF COCCN(CCOC)c1nc2sc3c(OC)nnnc3c2c2c1CCCC2 28949421 OSZOSISEHTZLJC-UHFFFAOYSA-N 403.508 2.621 0 1 HFAF Cc1ccc(NS(C)(=O)=O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1 28950545 QTHIVEIOENULRA-UHFFFAOYSA-N 412.475 2.743 0 1 HFAF O=P(O)(O)C(C[n+]1cccc(-c2ccccc2-c2ccccc2)c1)P(=O)(O)O 35049979 XDSBVFOTJDFNCM-UHFFFAOYSA-O 420.318 2.990 0 1 HFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)O2 95663799 BWDSVHDNGPVMCM-UGSOOPFHSA-N 405.495 2.981 0 1 HFAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1cc(OC)c(O)c(OC)c1 98085456 KLJTYTYHMHMDQR-BLGFXRMMSA-N 424.453 2.804 0 1 HFAF O=c1c2cc(-c3ccc(Cl)cc3)cn2ncn1-c1ccc(N2CC[C@@H](O)C2)nc1 140581552 RGMCYARQJKEXRX-GOSISDBHSA-N 407.861 2.772 0 1 HFAF COC1CCC2(CC1)Cc1ccc(C#CC(F)(F)F)cc1[C@]21N=C(N)N(C)C1=O 141601606 VCWHTPJFQPCECH-FFYTWODTSA-N 405.420 2.714 0 1 HFAF CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC[C@@]3(C)C(N)=O)nc1CC2 144908532 JYZYKGJQCOVFCW-FQEVSTJZSA-N 414.535 2.868 0 1 HFAF O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1C(=O)N[C@H](CCc2ccccc2)C1=O 169727256 LGNMJXRHUNBAQU-RTWAWAEBSA-N 405.498 2.932 0 1 HFAF Cn1cnc2ccc(-c3cc(NC[C@@H](O)CN4CCc5ccccc5C4)n[nH]3)cc21 218399449 CKESWOOUZHJKRD-LJQANCHMSA-N 402.502 2.795 0 1 HFAF Cn1cc(-c2ccc3ncc(N(CCN)c4cc(F)cc(OCCO)c4)nc3c2)cn1 219347974 HIMWRONMJKQVOO-UHFFFAOYSA-N 422.464 2.637 0 1 HFAF O=C1COc2cc3[nH]c(Cn4nnc(-c5ccc(C(F)(F)F)cc5)n4)nc3cc2N1 587112828 DIDSXICOCHSRTQ-UHFFFAOYSA-N 415.335 2.614 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C[C@H](N)C(=O)O)(c2ccccc2N)N1 587746354 MSTOJNYEQZKIAT-FJVYXFCJSA-N 422.298 2.750 0 1 HFAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2cc(F)c(Br)cc2F)c1O 587943874 RBOVAYVZJMUYOJ-LURJTMIESA-N 406.135 2.572 0 1 HFAF O=C(O)C(=O)C[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962981724 WDQZURIVGHMQTO-BFUOFWGJSA-N 409.772 2.505 0 1 HFAF Nc1ncc(-c2ccc(C3(c4noc(N5CCC(CO)CC5)n4)CCC3)cc2)cn1 1772598653 SIDUHPUQRSHIGO-UHFFFAOYSA-N 406.490 2.788 0 1 HFAF COCCN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O 1857645186 PVCKWDJCSQJNFH-UHFFFAOYSA-N 402.882 2.990 0 1 HFAF CC(=O)O[C@H](CC=C[C@@H]1CC=CC(=O)O1)C[C@H](O)C[C@@H](O)CCc1ccccc1 2356581342 SOKKATKOQDZRTL-DXBBTUNJSA-N 402.487 2.871 0 1 HFAF CO[C@]12OC(=O)C(C)=C1C[C@@H]1[C@H](C)CCC[C@]1(C)CCC(=O)[C@H](COC(C)=O)[C@@H]2O 2356798032 OUJHZWGONRQLRT-RELGESAQSA-N 422.518 2.938 0 1 HFAF O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc21 12479441 KZAKBYDNURXEQQ-UHFFFAOYSA-N 424.522 2.764 0 3 HFAF NC(=O)Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2c3c(sc21)CCCC3 4176354 MKHOGLXPBWBONM-UHFFFAOYSA-N 424.309 2.885 0 1 HFAF CN(Cc1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1)Cc1cnccn1 12055959 CJDTUSONBPIXDS-XMMPIXPASA-N 418.541 2.907 0 1 HFAF COc1cc2c(cc1OC)[C@H](O)[C@@H]1c3c(c(OC)c(OC)c(OC)c3-2)CCN1C 26976414 VYTSKBJAUKIOPN-OALUTQOASA-N 401.459 2.973 0 1 HFAF O=C(O)CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCCC2)C1 27214287 WITBTSHLHFEVQI-KRWDZBQOSA-N 421.925 2.991 0 1 HFAF CNC[C@@]1(CF)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 27560748 IWMBUKBMENODKQ-NRFANRHFSA-N 421.444 2.568 0 1 HFAF COc1ccc(Oc2ccc(S(=O)(=O)N(C)c3cccn(O)c3=O)cc2)cc1 29128667 WIAJGSYMEDWMGP-UHFFFAOYSA-N 402.428 2.712 0 1 HFAF Cc1c(=O)n(Cc2ccccc2)c(=O)n2cc(C(=O)NCc3ccc(F)cc3)sc12 34297342 LTAAZSNGZSIZQM-UHFFFAOYSA-N 423.469 2.949 0 1 HFAF CC(=O)O[C@H]1CC(C)(C)[C@]2(O)CCc3c(cc(O)c(C=O)c3C)[C@@]2(C)[C@H]1OC(C)=O 40392768 KWOVIFZNTAPYCQ-BAMDZGJYSA-N 418.486 2.741 0 1 HFAF COC(=O)[C@@H]1C[C@H](C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 64549110 GTWQOPBPISKHHC-XOKLNVNFSA-N 418.442 2.769 0 1 HFAF Cn1c(=O)c2c(cc(OCc3ccc(Cl)c(C(F)(F)F)c3)n2C)n(C)c1=O 95593760 TXKXESVRMJEVTR-UHFFFAOYSA-N 401.772 2.827 0 1 HFAF CCC(=O)N1[C@@H](CO)[C@H](c2ccc(-c3ccccc3OC)cc2)C12CN(C(C)=O)C2 95668296 SBTFYTPEZRWMOD-REWPJTCUSA-N 408.498 2.660 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cccc(OC)c4)C[C@@H]23)cc1 95795244 KDXZQGZMMYXGOI-ZVACXPLFSA-N 421.497 2.931 0 1 HFAF O=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95900225 MPRUPAINZQILBH-ODZKNYGOSA-N 416.405 2.939 0 1 HFAF O=C1c2cccc3cccc(c23)C(=O)N1CCNCCOc1ccc2c(c1)OCO2 96928021 ZTAWLVLQHQPJCS-UHFFFAOYSA-N 404.422 2.833 0 1 HFAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)o1 101109903 LINCELSOWBPXFG-MRXNPFEDSA-N 409.442 2.898 0 1 HFAF CNC(=O)COc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144851873 RKINKBZOYFIJEN-FQEVSTJZSA-N 417.387 2.991 0 1 HFAF O=C1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)[C@@]1(O)Cc1ccccc1 169340707 KPCYYPWKTNAIDM-VWLOTQADSA-N 410.429 2.912 0 1 HFAF COc1ccccc1C(=O)NC[C@@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1 207623709 JCEGNSICMYRRNX-INIZCTEOSA-N 409.408 2.912 0 1 HFAF O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1cc(-c3ccc(OC(F)(F)F)cc3)ncn1)C2 209507420 QGHGJODMFTZBAC-GFCCVEGCSA-N 423.307 2.987 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1C(F)(F)F 221257580 JWBIIIWWXISFMI-FFKWVLBGSA-N 418.423 2.716 0 1 HFAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261173563 UIERZYNYMSMAJC-IYARVYRRSA-N 402.539 2.757 0 1 HFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(CCO)cc4[nH]3)c2)o1 586923820 WRONZQVHITTZTP-UHFFFAOYSA-N 412.471 2.684 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nc(O)c(C(N)=O)cc32)N1 587745754 GMTIHTZFPCZFSD-AYLIAGHASA-N 420.282 2.902 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(CN3CCCC3)OCC2=O)N1 587764329 DKYGUSGJKALFKB-HXPMCKFVSA-N 409.299 2.897 0 1 HFAF CCOC(=O)C1=CN(C)C(=O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587775706 TZZJUXYERLOOIR-MGNBDDOMSA-N 411.271 2.627 0 1 HFAF CC1=C[C@]2(C=C(C(=O)O)N1C)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177266 NLPPRIRHYGFDCE-CXAGYDPISA-N 416.783 2.971 0 1 HFAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C(N)=O)[C@@H]23 1772626417 GTECAQNRFLMXFC-DIJFTKHXSA-N 419.591 2.839 0 1 HFAF CC[C@@H]1CN(Cc2ccncc2)CC[C@H]1CC(=O)N(CC)C(=O)NCCCN(C)C 2356818064 DQFNHTGOMATQNR-RTWAWAEBSA-N 417.598 2.830 0 1 HFAF COc1ccc(N2C(=S)N(CC3CCCCC3)[C@H]3[C@@H]2[C@@H]2C[C@H](O)[C@@H]3OC2=O)cc1 2356857681 SLOJDIWAROQOBE-HVTWWXFQSA-N 416.543 2.726 0 1 HFAF O=C(Nc1ccccc1F)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 5068142 KZDZLURDXAFPTL-CQSZACIVSA-N 406.464 2.622 0 3 HFAF COc1cccc(CC2(CO)CCN(Cc3cnc(N4CCOCC4)s3)CC2)c1 13593819 MIULSLRNWNUHMD-UHFFFAOYSA-N 417.575 2.806 0 3 HFAF CN1[C@@H](Cc2ccccc2)COc2cc(N3CCSCC3)ccc2S1(=O)=O 95571336 HMQJHKJXLBAEOB-SFHVURJKSA-N 404.557 2.864 0 3 HFAF Cc1sc2nc(COC(=O)CNC(=O)c3ccc(F)cc3Cl)[nH]c(=O)c2c1C 201451887 KWJDSXXESUNRHH-UHFFFAOYSA-N 423.853 2.867 0 3 HFAF C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C45CC(C4)C5)c3c2F)C[C@H]1CN 597819 RETSFBPUNNCKER-OPDITWGLSA-N 403.429 2.518 0 1 HFAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(C)=O)CC(C)(C)O2 2487222 RYZHXKWTVKCWLR-IBGZPJMESA-N 406.523 2.940 0 1 HFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4053232 QBTGJOMGYFJDDN-URVUXULASA-N 421.497 2.962 0 1 HFAF O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3cccnc3)cc2)N1 35817838 OWSBNVAFVUJPAH-QHCPKHFHSA-N 416.412 2.578 0 1 HFAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCC3)[C@H](O)CC[C@H]2[C@]1(C)CO 43553858 ZLMNZQWLIJGACK-FXSVLNLJSA-N 424.582 2.690 0 1 HFAF biogenic COc1ccc([C@@H]2[C@@H]3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1OC 72181897 FDXCBZIOKCKLEP-JLTOFOAXSA-N 413.499 2.898 0 1 HFAF C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2[C@@H](O)OC(=O)[C@@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12 82123432 SZNYTCZAXYAIIP-IEGSSDAGSA-N 402.487 2.966 0 1 HFAF CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2ccc(OC)c(OC)c2)ON1C 95591663 YFWWDVNIWLXSBO-HZPDHXFCSA-N 402.384 2.870 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95701397 UWAPHDQQEUDISK-JNLORGQDSA-N 415.534 2.593 0 1 HFAF CCCN1[C@H](C(=O)NCC)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 95879943 XUVFNVJTEORSCG-RRGOUWDNSA-N 421.541 2.528 0 1 HFAF NC1=N[C@@](CF)(c2cccc(NC(=O)c3ccc(Br)cn3)c2)COC1 113658538 GWTUALKYCOKUGL-QGZVFWFLSA-N 407.243 2.649 0 1 HFAF Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)cnc12 221226155 FXJISCGIBOZVFV-UHFFFAOYSA-N 402.386 2.681 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C)c(Cl)cc3[nH]2)[C@H](C)O)cc1 586939290 SUSYYJIDWKLUNF-GTNSWQLSSA-N 409.895 2.934 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc([C@@H](N)N=O)cc2[nH]1 587121010 NJZZKAVCCLBBMZ-INIZCTEOSA-N 419.367 2.711 0 1 HFAF C[C@H](F)[C@@H](N)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587125162 RMHWKXYYSYKJJR-YCRPNKLZSA-N 424.524 2.920 0 1 HFAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587434982 CRPOUYIBJFGEPD-KIMHZCHSSA-N 417.458 2.611 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncc(C(=O)N2CCCC2)cn1 587869854 PHZJBDMVAKVOSS-UHFFFAOYSA-N 418.379 2.988 0 1 HFAF CCn1cc(C(=O)NCc2ccccc2)c(=O)c2c(F)cc(N3CCOCC3)cc21 1857746390 QVPWLMUVZYDPOK-UHFFFAOYSA-N 409.461 2.927 0 1 HFAF Brc1ccccc1Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1 203474397 GZKSPSSOFMVOKR-UHFFFAOYSA-N 400.280 2.988 0 3 HFAF CCCNC(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1 4236015 SOEHENQSMSIGBK-IBGZPJMESA-N 410.449 2.691 0 1 HFAF biogenic OC[C@@H](O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21 13761959 YSBALMSOJQNWOI-AWEZNQCLSA-N 414.263 2.839 0 1 HFAF COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(Cc3ccccc3)[nH]c2c1 29064355 GCTIPPFXBWWCTJ-VXKWHMMOSA-N 403.482 2.799 0 1 HFAF Cn1cnc2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O 64559329 BCRJVJZWHUSECZ-HXUWFJFHSA-N 403.889 2.893 0 1 HFAF CC(C)(O)CNc1ncc(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)c(C2CCC2)n1 101584793 JRNJLMMFPDHAJY-FUASDMNDSA-N 414.550 2.596 0 1 HFAF COc1ccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 110651608 YXQKEFIWXMKHHB-WOJBJXKFSA-N 420.421 2.844 0 1 HFAF CC(=O)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 113089373 UEQPZXKNSZEQKH-HXUWFJFHSA-N 408.433 2.762 0 1 HFAF Cc1ncnn1-c1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=CSC(N)=N3)c2)cn1 147085424 BWSDBMKPTXUZJP-IBGZPJMESA-N 424.465 2.548 0 1 HFAF Cn1ncc(NC(=O)c2nc(C3CCCC3)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216890309 UHYNGRLGIMCYAM-BZPMIXESSA-N 422.530 2.886 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2c1 586913496 LYAANEUBPUKJAC-UHFFFAOYSA-N 401.488 2.615 0 1 HFAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3c(O)nc(O)nc3[nH]2)c1 587049430 IZJGWDWFDGKXCI-SREVYHEPSA-N 416.825 2.808 0 1 HFAF CCOC(=O)[C@H]1CN(Cc2cccs2)C(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587414693 UYJREOALBZMCAC-VFNWGFHPSA-N 414.483 2.564 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(c1sc(NCCCC(=O)O)nc1C)[C@@H](C2)C3=O 587448966 CUKJUHMASJTKPL-RBZFPXEDSA-N 402.472 3.400 0 1 HFAF C[C@@]1(c2ccc(S(N)(=O)=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608704 SAODDBICDCSSON-NQIIRXRSSA-N 411.435 2.917 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2ccncc2c1 653790070 CMOPSVOXNPCHIM-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF NCCNc1cc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)nc2ccccc12 653837891 KHOSCZXESZZMLA-UHFFFAOYSA-N 407.493 2.636 0 1 HFAF COC(=O)c1cc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c[nH]1 963154407 XLUPCPCAGNFKMZ-OLZOCXBDSA-N 407.448 2.594 0 1 HFAF Cc1c(O)ccc2c1[C@](C)(CC(=O)NCc1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963523273 GVDPPODUCFAWAT-KKSFZXQISA-N 402.878 2.875 0 1 HFAF CC(C)Oc1cnc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C 1857596371 SWPYHJCIOIVKBC-UHFFFAOYSA-N 417.893 2.509 0 1 HFAF CN1CCC(NC[C@@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)CC1 2356316085 CYXPDXQFBYVEES-ONTIZHBOSA-N 403.498 2.616 0 1 HFAF Cc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)NC1CCC(C)CC1)OCC(=O)N2 6931117 SBFZYJKLNTUNIR-HNFVBEJKSA-N 408.520 2.573 0 1 HFAF COc1c(C2=NCCN2)cccc1-c1cc(-c2cccc(C3=NCCN3)c2OC)on1 28644541 DVRALMRWXNLYDV-UHFFFAOYSA-N 417.469 2.725 0 1 HFAF CC(=O)Nc1cccc(CN2Cc3c(nc4cc(-c5ccco5)nn4c3O)C2=O)c1 29128177 PEUWPLJVXMQPLT-UHFFFAOYSA-N 403.398 2.809 0 1 HFAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccco3)cc2[nH]1 38268709 JXJRYRLOPAJKKZ-JOCHJYFZSA-N 418.409 2.606 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cc[nH]n2)cc1F 43013244 NOMLAIBJTOHYGW-OAHLLOKOSA-N 420.444 2.772 0 1 HFAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95889113 DMNSWAHRYSFPCK-HQRMLTQVSA-N 424.453 2.794 0 1 HFAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(O[C@@H]4COC[C@H]4O)ccc3F)nnc12 145751973 OOKPOAVUCNJJLK-RTBURBONSA-N 421.432 2.803 0 1 HFAF CCOC(=O)[C@H]1[C@H](c2ccc(N(CC)CC)cc2)[C@@H](C(=O)OCC)C(=O)C[C@]1(C)O 169293150 PINLPLCLAXZGLQ-AWWSKVOZSA-N 419.518 2.699 0 1 HFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ncccn3)c2)c2cncnc21 169707716 IUNJLTWYVOXZFR-UHFFFAOYSA-N 401.430 2.609 0 1 HFAF Cc1nc(N2CCC(N3C[C@H]4CC[C@H]3C4)CC2)nc2cc(S(C)(=O)=O)ccc12 299872902 CNPSKYGBQRSFCB-RDJZCZTQSA-N 400.548 2.795 0 1 HFAF COC(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2n1 586938031 UBFILUDQONMSKH-CQSZACIVSA-N 420.516 2.517 0 1 HFAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cncnc2[nH]1 586956374 IPZVWXOAYVUXSR-UHFFFAOYSA-N 407.455 2.780 0 1 HFAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)ncnc3[nH]2)C[C@@H](C)O1 586970064 UDRXRPPCZARYHA-TXEJJXNPSA-N 423.502 2.908 0 1 HFAF COc1cc(Br)cc(C=O)c1OCc1nc2c(O)nc(S)nc2[nH]1 586980631 ZBSZDPGGKQSJAF-UHFFFAOYSA-N 411.237 2.510 0 1 HFAF O=C(N[C@H](Cc1nc2ccnc(Br)c2[nH]1)C(=O)O)OCc1ccccc1 587202387 HUVYHRRVJBVGGN-GFCCVEGCSA-N 419.235 2.643 0 1 HFAF COC(=O)CCCN1CCc2c(sc3nc(-c4c(C)noc4C)nc(O)c23)C1 1857533838 VTEXACAUDBDXNV-UHFFFAOYSA-N 402.476 2.980 0 1 HFAF C[C@H](NC(=O)c1ncccn1)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1 1857604292 FEMQGGOBZFVXNK-AWEZNQCLSA-N 417.473 2.576 0 1 HFAF COCCCC[C@@]12[C@@H]3C[C@H]4[C@H]5[C@@H](C)C(=C6OC(=O)C(C)=C6OC)O[C@@]5(O3)[C@H]1CCN42 2356726291 JUBNREDNCJVLEE-ZJLASCCNSA-N 417.502 2.716 0 1 HFAF OC[C@@H]1[C@H](O)C[C@@H](NC2CCCCC2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356762501 ARJMXHFTWIBDHG-KAOXLYBCSA-N 411.546 2.878 0 1 HFAF Cc1cc(C)c2nc(N3CCC[C@H](C(=O)NCCCN4CCOCC4)C3)sc2c1 20383805 NYORWOGNNKPXOJ-SFHVURJKSA-N 416.591 2.968 0 3 HFAF CCOC(=O)Cc1nc2nc(N3CCN(c4cccc(C)c4)[C@@H](C)C3)ccc2nc1O 766703 CLUCQWDNSUNZEZ-INIZCTEOSA-N 421.501 2.860 0 1 HFAF CC[C@@H](C)[C@@H](NC(=O)C1CCC(C)CC1)C(=O)N[C@@H](CCSC)C(=O)OC 4873063 IGJYQBVVOMWCIQ-QTPCEWDRSA-N 400.585 2.755 0 1 HFAF COc1cc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2O)cc(O)c1OC 14616664 SBECGZQEVBSJHM-UHFFFAOYSA-N 420.370 2.620 0 1 HFAF biogenic COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)O)ccc1OCCn1ccc2cccnc21 28706707 OHODAAMIQQACIO-LJQANCHMSA-N 422.441 2.836 0 1 HFAF CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CCF)[C@H]2O5 29254450 XXLQXKSFJACPFR-VWUQPSBSSA-N 417.521 2.947 0 1 HFAF CC1(C)Oc2cc(O)ccc2[C@H]2C1=CCn1c(=O)n(-c3ccc(Cl)cc3)c(=O)n12 72108139 ABQLIOCKZRQRKX-SFHVURJKSA-N 411.845 2.860 0 1 HFAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H](C)CN3)c1 82211481 SMVULYRYZACYIO-AWEZNQCLSA-N 410.449 2.805 0 1 HFAF CCOc1ccc(S(=O)(=O)Nc2cccc(COC)c2)cc1N1CCN(C)CC1 95572941 MPAHEGBWVVDXOM-UHFFFAOYSA-N 419.547 2.784 0 1 HFAF O=C(c1cccc(F)c1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCC1 95866985 KMDIIFLOZBHZRC-NHCUHLMSSA-N 408.473 2.807 0 1 HFAF COc1ccccc1NC(=O)C1CCC(C/N=c2/c(N3CCCC3)c(O)c2=O)CC1 103902651 FSARPTOEKNWNPH-CLCOLTQESA-N 411.502 2.583 0 1 HFAF O=C(O)CCC/C=C/C[C@@H]1[C@@H](CNC(=O)C(=O)Nc2ccccc2)[C@H]2CC[C@H]1O2 169360629 PTHGQRLRBSEGBU-AXQLMUSCSA-N 400.475 2.736 0 1 HFAF Cc1c(NC2CCOCC2)cccc1C(=O)NC[C@@H](O)CN1CCc2ccccc2C1 217051233 ROLLATFNHJSZMI-JOCHJYFZSA-N 423.557 2.735 0 1 HFAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)c3ccnc(N)n3)cc2F)cn1 224787343 KTFBCUYDEWVMDA-UHFFFAOYSA-N 422.445 2.737 0 1 HFAF Cc1ccc(C=c2nc(O)c(=Cc3ccc(SCCN(C)C)s3)nc2O)cc1 253929983 VXGFQHWMLSKINS-UHFFFAOYSA-N 413.568 2.569 0 1 HFAF CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 261127560 KNWOHCMLVYZTJW-IYARVYRRSA-N 420.579 2.838 0 1 HFAF Cc1cc(C)nc(N[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(F)cc2-n2nccn2)n1 473170669 HJVKQPSOCLGURC-BPQIPLTHSA-N 407.453 2.671 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4c(c3[nH]2)CCCC4)[C@H](C)O)cc1 586936056 NNSUJXKRJQGUCG-ORAYPTAESA-N 415.515 2.851 0 1 HFAF CCc1c(CC(=O)N[C@H]2CCOC2=O)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586986941 HUTQTWMIJRTPSU-INIZCTEOSA-N 416.433 2.688 0 1 HFAF COC(=O)c1cc2nc(-c3cccnc3S(=O)(=O)C(F)(F)F)[nH]c2cc1OC 587127546 WPHTXYJKHZZJNM-UHFFFAOYSA-N 415.349 2.714 0 1 HFAF CCOC(=O)[C@](C)(OC(C)=O)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592240 FZZXZBBURGKVTI-YHYVQYDKSA-N 414.410 2.997 0 1 HFAF O=C(O)c1ccc2c(c1)[C@@]1(CCN2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964069 JEUDRBXNZPKOMH-IFXJQAMLSA-N 408.788 2.975 0 1 HFAF CC1(C)O[C@H]2O[C@H](CNC(=O)/C=C/c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1 2178317155 PXOGUGUKZHEIFM-FABFGQKRSA-N 423.465 2.918 0 1 HFAF O=C(N[C@@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2C1)c1cccc(F)c1 2356321558 AQZABGIUWANMIX-RHSMWYFYSA-N 401.825 2.834 0 1 HFAF CC(=C[C@H](C)C[C@H](C)c1ccc(C)cc1C=CC(=O)O)C(=O)N[C@@H](CO)C(=O)O 2356866816 WHPABSRLCAOWCN-VCBZYWHSSA-N 403.475 2.731 0 1 HFAF CC[C@H](c1nnnn1C1CCCC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72138291 QRPSIQBVUWZQGW-LJQANCHMSA-N 409.538 2.668 0 3 HFAF COc1c(O)c(OC)c2oc(-c3ccc4c(c3)OCO4)c(OC)c(=O)c2c1OC 15271806 MRWINNLHVMLDLR-UHFFFAOYSA-N 402.355 2.929 0 1 HFAF biogenic Cn1cc(-c2cc(C(N)=O)nc3[nH]ncc23)c2cc(OC[C@H]3CCCNC3)ccc21 34603888 MXILQZGWHQHPOU-ZDUSSCGKSA-N 404.474 2.594 0 1 HFAF CC(C)Cn1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1 34803410 FCODAEYPNNQDQH-JOCHJYFZSA-N 406.465 2.771 0 1 HFAF COc1cc(OC)cc([C@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)c1 45245678 CBNHXDOKEOKEKH-OAQYLSRUSA-N 416.430 2.969 0 1 HFAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1 71295399 XVVQTXOUNBDUSY-PVTAMDAMSA-N 417.509 2.701 0 1 HFAF Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]2C[C@H]2c2cccc(Cl)c2)c1 95589940 SLFXGXAWJWFFCO-SEVLPDGMSA-N 400.954 2.918 0 1 HFAF Cc1nnc(-c2ccccc2-c2ccc(CN3CCN(CCOCCO)CC3)cc2)o1 98084148 NCUGICXSPDYFMS-UHFFFAOYSA-N 422.529 2.839 0 1 HFAF C[C@@H]1C[C@@H]1Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101077826 VJLZDIQPCILRNR-CHWSQXEVSA-N 409.467 2.924 0 1 HFAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(OC2COC2)nc1C1CCCC1 115037946 DWZSJOIOOPMXAM-BSWRKPAVSA-N 413.518 2.581 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3=COC(=O)[C@H]32)OCO4)cc(OC)c1OC 136495605 QRXSRQZHGJSLHG-AQNXPRMDSA-N 412.394 2.677 0 1 HFAF COc1cc(CN2CCOCC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 169308035 OZXIZDGGIBNOCS-UHFFFAOYSA-O 421.473 2.626 0 1 HFAF Cc1noc2c1C[C@]1(CC2)Cc2ccc(Br)cc2[C@@]12N=C(N)N(C)O2 201223910 HSTWENXBYVYRAY-ROUUACIJSA-N 403.280 2.821 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CC(F)(F)C4)n3)C2)cc1 261127005 KLCLUPKSKJYNIZ-KBXCAEBGSA-N 417.460 2.787 0 1 HFAF CCOC(=O)Cc1c2[n+](cc3c4c(ccc13)OCO4)CCc1cc3c(cc1-2)OCO3 299822706 CAUZBXPRHPOREM-UHFFFAOYSA-N 406.414 2.913 0 1 HFAF O=C(NCCN1C[C@@H]2CC(n3c(=O)[nH]c4ccccc43)C[C@H]2C1)c1ccc(F)cc1 299835672 MJGCPMCOWQSQKX-IRXDYDNUSA-N 408.477 2.782 0 1 HFAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(O)nc(S)nc2[nH]1 586937777 NLIFOJXUHXQYKV-SNVBAGLBSA-N 413.912 2.676 0 1 HFAF Cc1c(F)ccc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c12 587180673 WJPWMJSFAFVJCB-UHFFFAOYSA-N 400.151 2.714 0 1 HFAF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587242062 OCKOQZDGUJCHIS-UHFFFAOYSA-N 404.448 2.930 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1c(C)nn([C@H]4CCS(=O)(=O)C4)c1Cl)[C@@H](C2)C3=O 587451615 KIUGVDRJYAYIAO-FNFWKMNBSA-N 422.890 2.702 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCCNS(=O)(=O)C1CC1 587606405 HUYCXENUEBZWKW-FUHWJXTLSA-N 403.456 2.584 0 1 HFAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OC)N[C@@H](C)Cc1cc(Br)c(F)cc12 587810188 UBOKEGYCSUWVOC-NFUMBEDXSA-N 414.271 2.690 0 1 HFAF COc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1I 653707734 JWCYXNATLFXXBX-UHFFFAOYSA-N 403.245 2.692 0 1 HFAF CC1=C[C@@]2(C=C(C(=O)O)N1C)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177318 NLPPRIRHYGFDCE-DYVFJYSZSA-N 416.783 2.971 0 1 HFAF O=S(=O)(Nc1cc2c(O)nccc2cc1F)c1ccc(N2CCC(O)CC2)s1 1772609445 MWEDPYZRXWIRNI-UHFFFAOYSA-N 423.491 2.903 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCNCC4)cc3)sc2n1 1857583976 WWMXIUZILVRCER-UHFFFAOYSA-N 409.559 2.959 0 1 HFAF Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccs1)c1c(n(C)c(=O)n(C)c1=O)N2 1857587883 JXCFRDUHUBFCCY-MRXNPFEDSA-N 405.483 2.877 0 1 HFAF C[C@H]1CCCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857588701 VJNZBZZDDRZSJH-FUHWJXTLSA-N 401.532 2.894 0 1 HFAF C[C@]1(CO)CN(Cc2ccccc2)C[C@@H]2CN(C(=O)c3ccc(Cl)cc3)CCN21 2356415755 VGCPTFBPKGXMAB-FYYLOGMGSA-N 413.949 2.733 0 1 HFAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccccc1 198622666 IOZZLQMRHLODBS-NHCUHLMSSA-N 405.498 2.599 0 3 HFAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)NC(C)C)C[C@@H]2C(=O)N3)cc1 4236068 IYKURKMZKXZJNP-HXUWFJFHSA-N 422.485 2.559 0 1 HFAF biogenic CCCN(C(=O)[C@H]1CC(=O)N(c2ccccc2[C@@H](C)CC)C1)[C@@H]1CCS(=O)(=O)C1 8072752 XQTAISLGJCAZLA-OKZBNKHCSA-N 420.575 2.979 0 1 HFAF CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)n1ncn2c(cc3occc32)c1=O 8965091 KLPKWNKYSRORNL-ZFWWWQNUSA-N 422.441 2.842 0 1 HFAF Cc1cccc2c1cc(C(=O)NCc1cc[n+]([O-])cc1)n2Cc1cccc(C(=N)N)c1 13474305 UJOHKFWDSQICJW-UHFFFAOYSA-N 413.481 2.845 0 1 HFAF COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)[C@]2(O)CCCC[C@H]2N=3)cc1 17255569 KJURZTSSAWUYTD-IVBJLRFFSA-N 420.534 2.644 0 1 HFAF O=C(Cc1ccncc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 43122253 ORNVIMKPXHWHDZ-QFIPXVFZSA-N 421.497 2.540 0 1 HFAF CN(CCCc1ccccc1)Cc1cn(C[C@@H](O)COC(=O)c2ccccc2)nn1 73197202 AEHNCEPUWNJWSD-JOCHJYFZSA-N 408.502 2.561 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC[C@H](O)c1ccccc1 82191171 PXWCFOMFIUCOFP-URMDPOSBSA-N 422.525 2.989 0 1 HFAF O=S(=O)(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccccn1 95564525 RBSAFUBBOVWQRM-YTFSRNRJSA-N 421.522 2.619 0 1 HFAF CCOc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 95576858 MPHSLXCZMOJDLQ-CQSZACIVSA-N 418.457 2.947 0 1 HFAF CC1(C)OC[C@]2(O1)[C@H](OC(=O)c1ccccc1)C=C[C@H](OC(=O)c1ccccc1)[C@H]2O 95912686 GUXOSGKSWVTZQO-SMOZNVCYSA-N 424.449 2.890 0 1 HFAF biogenic,in-vitro Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2cc3ccsc3c(N)n2)c1 114078284 DZSUGJUGHRYZIA-UHFFFAOYSA-N 407.503 2.647 0 1 HFAF CS(=O)(=O)NCc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)c1 114592048 SBCWNDSDSOCXBS-UHFFFAOYSA-N 415.446 2.828 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCC[C@H](N)[C@@H]3C)n2)n1 211056102 AVOZYOVWQGVLHZ-RDJZCZTQSA-N 400.490 2.897 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cccc(C(=O)O)c4[nH]3)cccc12 586941100 FUABBNLVLUHDDP-UHFFFAOYSA-N 424.482 2.959 0 1 HFAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587193432 ADCFUYKFTAOIMU-SFHVURJKSA-N 416.570 2.832 0 1 HFAF Cc1ccccc1CN[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccnc2)n1 2356305680 WKZDZAHNYDFFLS-ODAXIHTASA-N 404.514 2.537 0 1 HFAF CC1=C[C@]2(C)C[C@H](C)C[C@H](C)[C@@H]2[C@H](C(=O)[C@@H]2C(=O)N3CC[C@@H]4C(=O)O[C@@H]2[C@]43O)[C@@H]1C 2356829712 JBKBXMQKJLCRKG-PJGOSFBLSA-N 415.530 2.549 0 1 HFAF COc1ccc([C@@H]2OC(=O)[C@H]3[C@H](c4ccc(OC)c(OC)c4)OC(=O)[C@@H]23)cc1OC 5808578 GHWJLZYISZQGAJ-ZRNYENFQSA-N 414.410 2.849 0 1 HFAF O=S1(=O)Cc2ccccc2N1CCN1CCN(Cc2ccc(Cl)cc2)CC1 22941359 JLTHLGOLANXTDG-UHFFFAOYSA-N 405.951 2.808 0 1 HFAF O=C(Nc1cccc(O)c1)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2cccc(O)c2)nn1 36364260 ZSWRCSRZOMQCKT-XERREHJYSA-N 419.485 2.705 0 1 HFAF biogenic OCC1CCN(c2nccnc2C2CN(c3cnc4ccc(Cl)cc4n3)C2)CC1 72318361 MQBKZSQJWGEDOC-UHFFFAOYSA-N 410.909 2.886 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCC1)CC31CCN(C)CC1 95665989 DIFIBNQDJJJXEL-HXUWFJFHSA-N 411.546 2.826 0 1 HFAF O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21 103299367 HBEKNGSODXFMMQ-HNNXBMFYSA-N 402.447 2.539 0 1 HFAF COc1ccc(Nc2ncc([C@@H](N)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 113149352 ZCTMLJYABWLBIX-CYBMUJFWSA-N 406.372 2.534 0 1 HFAF CCOC(=O)c1cc2cc(-c3nc(C(=O)NCc4ccncc4)[nH]c3C)ncc2[nH]1 115833353 FNZCCNYXWBUTMG-UHFFFAOYSA-N 404.430 2.763 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cccc(C)n3)c(=O)n(C)n2)nc1 218391170 GCIJXBYSIZKCBX-QAPCUYQASA-N 407.474 2.682 0 1 HFAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@]2(C)O[C@]3(C)[C@H](C)O[C@@](C)([C@@H]3O)[C@@H]2O)c1C 238771388 BHMIDMOHWXULQB-JWYFXHMBSA-N 418.486 2.529 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cccc(C(=O)O)c2[nH]1 587128690 QGLHQWZTHSIPTH-UHFFFAOYSA-N 405.336 2.685 0 1 HFAF Cc1c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)N[C@H]2CCCC[C@@H]2O)c(=O)n1C 1857642857 QWZSBBNDQSMMJM-VXKWHMMOSA-N 420.513 2.504 0 1 HFAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356423692 CHVHXTIIVMGEGY-NSHGMRRFSA-N 415.534 2.924 0 1 HFAF CCOC(=O)[C@@]12CCC3=C1N(CCC3)C(=O)[C@H](CC(=O)NCc1cccs1)C2 203472339 RHWQOWYOBAEPAI-QVKFZJNVSA-N 402.516 2.994 0 3 HFAF COc1ccc(CN(C)Cc2csc(C)n2)c(OC[C@@H](O)CN2CCCC2)c1 11933921 DDPYRNQNHRXBOZ-IBGZPJMESA-N 405.564 2.928 0 1 HFAF CCOC(=O)C(C)(C)c1ccc2c(c1)nc(Cc1ccc(C(=N)N)cc1)c(=O)n2C 12355062 JTKVGEHPFAGSHN-UHFFFAOYSA-N 406.486 2.649 0 1 HFAF N=C(N)c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1 13489404 RRMBASFKPHAUAN-UHFFFAOYSA-N 401.470 2.998 0 1 HFAF CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)CCCc1ccccc1 27103135 WOQJETIRUBNJQZ-RBUKOAKNSA-N 418.534 2.567 0 1 HFAF Cn1ccc2c(N3CCN(CCCCN4C(=O)CC(C)(C)CC4=O)CC3)nccc21 34186873 GMZNQMSZVPCDLB-UHFFFAOYSA-N 411.550 2.651 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)NC[C@@H]1C 95679203 OGRDIUCTTXYZOC-QYWGDWMGSA-N 417.550 2.909 0 1 HFAF CCCCOc1nc(N)c2c(n1)N(C)[C@@H](Cc1ccc(CN3CCCC3)cc1)C(=O)N2 96932459 JQPSMZROQNEIIF-SFHVURJKSA-N 424.549 2.833 0 1 HFAF Cc1cc(C(C)C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@@H]3C2)n1 116821853 RJHNCOBPFVAYMW-QZTJIDSGSA-N 417.517 2.698 0 1 HFAF NC(=O)c1ccc(N[C@H]2CNC[C@@H]2c2cccc(OC(F)(F)F)c2)c2cncnc12 143878205 KEKMTFSRYLVCEZ-PBHICJAKSA-N 417.391 2.795 0 1 HFAF CC[C@@H]1Cc2cc(OS(N)(=O)=O)c(OC)cc2CN1Cc1cccc(OC)c1 473136142 NIDYUCPAWURMMF-QGZVFWFLSA-N 406.504 2.623 0 1 HFAF Cn1nc(-c2nc3cnc4ccccc4c3[nH]2)c(I)c1C(=O)O 587181199 OLXOVZRURBVBDS-UHFFFAOYSA-N 419.182 2.814 0 1 HFAF COc1cc2c(cc1I)Cc1cc3c(O)nc(O)nc3nc1-2 587369438 HWXIZDPRXVZEFT-UHFFFAOYSA-N 407.167 2.620 0 1 HFAF CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(Br)c1 621471988 YIXHFNOWDBBABE-KAECEXQPSA-N 420.263 2.500 0 1 HFAF C=CC(=O)N1CCC(Nc2ncnc(NC)c2C(=O)c2ccc(OCC)cc2)CC1 653831274 AQUATPUOZWXLID-UHFFFAOYSA-N 409.490 2.737 0 1 HFAF COC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963223721 HFXFHNPWWYCBKA-NSXLHWASSA-N 402.450 2.813 0 1 HFAF CC[C@H](NC(=O)C1(N)CCN(c2ncnc(N)c2Cl)CC1)c1ccc(Cl)cc1 1772629289 ZILSVLFZLUCZNK-AWEZNQCLSA-N 423.348 2.931 0 1 HFAF CONC[C@H](OC)c1cc(Br)c(OCCCN)c(Br)c1 2356787962 BULYPYHHVZQPNY-LBPRGKRZSA-N 412.122 2.778 0 1 HFAF COc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)O)=C(Br)C3=N2)cc1 13122714 OHPLTZVHODGGGV-UWVGGRQHSA-N 420.185 2.981 0 3 HFAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)[C@H]1c1cccc(OC)c1 61958786 IHDXENPRNHTEBL-IBGZPJMESA-N 420.487 2.859 0 3 HFAF COc1ccc(OC)c(CCNC(=O)[C@]2(C)CON=C2c2ccc(N(C)C)cc2)c1 769880 CLTSVHPXEXUFOU-HSZRJFAPSA-N 411.502 2.869 0 1 HFAF COc1ccc(I)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 13646408 JLYBTCUUMJBPSE-UHFFFAOYSA-N 421.242 2.702 0 1 HFAF COc1cc([C@H]2C3=C(COC3=O)Nc3[nH]nc(C)c32)cc(Br)c1OC 28712122 VBWNERKOGQGANU-CYBMUJFWSA-N 406.236 2.866 0 1 HFAF COc1cc(CNC(=O)c2ccc3ncn(Cc4ccc(F)cc4)c(=O)c3c2)ccn1 29133263 AURPLPVPCDLQBS-UHFFFAOYSA-N 418.428 2.918 0 1 HFAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(O)cc1)CC2 29250979 LVDHZURUQWXIDT-UHFFFAOYSA-N 412.530 2.901 0 1 HFAF Nc1ccc2cc(-n3c(-c4ccnc(NC5CCOCC5)c4)n[nH]c3=O)ccc2c1 66262072 IIKSDWUGCLXLNR-UHFFFAOYSA-N 402.458 2.949 0 1 HFAF COc1cc2c3c4n(c2cc1OC)C(=O)C[C@@H]1OCC=C2CN(CC3)C(=O)C[C@@H]2[C@H]41 95556776 KSYYPAKHVKTWTO-DVXDUOKCSA-N 408.454 2.516 0 1 HFAF CCC(=O)N[C@@H]1CC[C@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@@H]1CO 95675138 IVJDFQRYYIVNGV-BZUAXINKSA-N 417.428 2.652 0 1 HFAF O=C(C1CCCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccn1 95893425 NRWPFAPAEMLRBB-XPNTWCBSSA-N 405.498 2.516 0 1 HFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95903993 WRAKJSABWJIGSR-FGTMMUONSA-N 409.914 2.676 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1C(=O)OCC(=O)c1ccc(F)cc1 96902141 FAPPZHYQDLCCBN-XMGGNUPJSA-N 405.378 2.505 0 1 HFAF O=C(NC1(CO)CC1)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169259987 BCFGWXGYMCPFQX-QGZVFWFLSA-N 413.428 2.604 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCN[C@H](C)CC3)n2)n1 211053452 ATMQYZNWXYJUNO-OAHLLOKOSA-N 400.490 2.769 0 1 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)C1 299885146 UZVDRFJFMMHXJD-ZIFCJYIRSA-N 401.850 2.762 0 1 HFAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3cccnc3SCC(=O)O)nc2c1 586969349 WPUYRRVFKVMXLY-UHFFFAOYSA-N 420.516 2.880 0 1 HFAF NC(=O)CN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Cl)ccc21 587500639 MRTWXUAEMZGIJQ-QFIPXVFZSA-N 410.857 2.911 0 1 HFAF CCOC(=O)C[C@@]1(c2nccn2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574490 BFMPGLLTKYRGFH-PGRDOPGGSA-N 408.410 2.936 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cc(C)on2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586265 JSMCZXHJBGURFO-GCJKJVERSA-N 423.377 2.678 0 1 HFAF NC(=O)N1CCc2sccc2[C@@H]1c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 962701248 AHZGYGMYXYCVHO-QGZVFWFLSA-N 403.485 2.682 0 1 HFAF O=C1[C@@H]2Cc3nc[nH]c3C3(C(c4ccccc4)=C3c3ccccc3)N2C(=O)[C@@H]2CCCN12 963226989 ZNKMUGKUYUTYNA-PMACEKPBSA-N 422.488 2.988 0 1 HFAF Cc1nnc2sc(C(=O)NC3CN(c4nc5cccnc5s4)C3)c(N)c2c1C 1772656124 CDCFGVTZBFXAIW-UHFFFAOYSA-N 411.516 2.514 0 1 HFAF C[C@@H](CC(=O)N1CCC(O)([C@H](C)n2cnc3cc[nH]c3c2=O)CC1)c1ccccc1 1857751432 FGARYGIHRMNYCL-IRXDYDNUSA-N 408.502 2.833 0 1 HFAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccccc1 2356286469 XNPWOHPBNXQDAB-YHELAOLJSA-N 402.608 2.794 0 1 HFAF NC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 3784569 MOAOPYCVZGJZBS-VIFPVBQESA-N 413.371 2.978 0 1 HFAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 4051813 SPIWZHUDETYEFH-IEIRFRATSA-N 421.497 2.914 0 1 HFAF CC[C@H]1CN(CCC(=O)NC[C@H]2CC(=O)N(CC)C2)Cc2ccc(Cl)cc2O1 11971684 FJCUZAKKUVFKAK-QAPCUYQASA-N 407.942 2.688 0 1 HFAF CC(=O)OCCN1C(=O)[C@@H](OC(C)=O)N=C(c2ccccc2)c2cc(Cl)ccc21 26161838 LBRXUEZTVFUISJ-HXUWFJFHSA-N 414.845 2.976 0 1 HFAF Cn1nnc2c3c(ccc21)c(=O)c(C(=O)O)cn3Cc1ccc(Br)cc1 28704659 LTKVWGRJAZXBTQ-UHFFFAOYSA-N 413.231 2.792 0 1 HFAF CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2cc(F)ccc2CN1 58582494 XVAYRHMEOGCOQX-OAQYLSRUSA-N 423.492 2.809 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95701401 UWAPHDQQEUDISK-SULBUXTESA-N 415.534 2.593 0 1 HFAF COc1ccccc1CN1[C@@H]2CN(C(=O)C3CCOCC3)c3ccccc3[C@@H]2[C@@H]1CO 95893794 QDCNMSDOXYJOGJ-GPXNEJASSA-N 422.525 2.797 0 1 HFAF C[C@H]1CC[C@@]23C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@H]1[C@@H]2C[C@@H](O)[C@@H]3C 136114280 YXAVEBXVQDZXAI-BRGZQTFFSA-N 422.606 2.637 0 1 HFAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(S(=O)(=O)c2ccccc2)CC1 205116419 FFUUTZXHLLZLMH-UHFFFAOYSA-N 420.331 2.623 0 1 HFAF CC[C@@H]1CN(c2cccc(-n3ncc4cnc(-c5cnn(CC)c5)cc43)n2)CCN1 211044177 SNCXKOCIPWPVQA-GOSISDBHSA-N 402.506 2.887 0 1 HFAF CC(C)CCOc1cc2nc([C@@H](N)CP(=O)(O)O)[nH]c2cc1Br 586923347 RVOCLFDQPVWCHW-JTQLQIEISA-N 406.217 2.928 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1 587006357 HGVKKEQGFTWXMR-UHFFFAOYSA-N 420.292 2.890 0 1 HFAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc5c(cc4[nH]3)OCC(=O)N5)cc12 587038345 RHDKJTKXOZBDNO-SECBINFHSA-N 410.459 2.641 0 1 HFAF NC(=O)c1cccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587170209 OSZYFYNCUBXXAG-SFHVURJKSA-N 424.457 2.869 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H](C(=O)O)[C@H](C(=O)O)C2)N1 587826867 JOXXLUGRYABCHM-BTDRDZNESA-N 400.244 2.903 0 1 HFAF CN1C(=O)C[C@H]2CN[C@@](C)(CC(=O)Nc3ccc4nc(O)[nH]c4c3)c3cccc1c32 963017544 CUMNXHGLXVNJSF-YTEVENLXSA-N 405.458 2.566 0 1 HFAF CN1C(=O)[C@@H]2[C@H](N=C(Oc3ccc(Cl)cc3)N2Cc2cccc(F)c2)N(C)C1=O 1772608312 GKVNDCOBHVFRFM-DLBZAZTESA-N 416.840 2.948 0 1 HFAF Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(C[C@H]2CCCO2)C1 1857559005 SJEWYPRFKXICNI-JKSUJKDBSA-N 407.474 2.835 0 1 HFAF O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3ccccc3[nH]2)n1 1857591702 XTXILJLLHQQBLU-UHFFFAOYSA-N 424.505 2.858 0 1 HFAF C[C@H](N=c1nc(-c2cncc(Cl)n2)[nH]c(=N[C@H](C)C(F)(F)F)[nH]1)C(F)(F)F 1857650305 QETWKMKQNIKDLH-OLQVQODUSA-N 415.729 2.551 0 1 HFAF CN1CCN(CCCNc2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1 20377086 KOYRHWCTAZPSNZ-UHFFFAOYSA-N 401.518 2.994 0 3 HFAF CC(C)[C@@H](C(=O)N1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2130459 UKKHCHPPOXFENX-FDDCHVKYSA-N 408.502 2.850 0 1 HFAF biogenic CCCCOc1ccc2cc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc2c1 16052243 UAGYXJBYAFGRFR-KRWDZBQOSA-N 409.460 2.615 0 1 HFAF biogenic,in-vivo CN(C)C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CCO1 26276953 BAQIABQLVFDMMH-LBPRGKRZSA-N 423.872 2.594 0 1 HFAF C[C@H]1COc2c(NCCCc3ccccc3)c(F)c(N)c3c(=O)c(C(N)=O)cn1c23 73224573 XJJXCURLOLPTOV-LBPRGKRZSA-N 410.449 2.820 0 1 HFAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@@H](CC)N3)cc1 82207877 DYBZBMZWWAGGII-GOSISDBHSA-N 421.501 2.668 0 1 HFAF CCN1CCN(C[C@@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 149369170 RTZXZPYPZTXIRT-HXUWFJFHSA-N 423.485 2.706 0 1 HFAF CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(-c3ccc(F)c(F)c3)no2)CC1 261174818 UPBJWRXHQFMCET-AULYBMBSSA-N 400.451 2.925 0 1 HFAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2cccc3c2OCO3)cc1 299837808 LCFBUUQCWVWOHS-CYBMUJFWSA-N 413.377 2.932 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc3nc(O)[nH]c3cc2[nH]1 586965723 WDDMDYPVPXGJBK-UHFFFAOYSA-N 409.479 2.602 0 1 HFAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586985672 YUJBUBUUYBESLO-JTQLQIEISA-N 409.675 2.553 0 1 HFAF O=S(=O)(c1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1)N1CCOCC1 587090424 QEZRHCPOJSJREE-LBPRGKRZSA-N 401.769 2.507 0 1 HFAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C[C@]32CC(=O)c3cc(C)cc(N)c3O2)cc1 587407962 CWINCCVMOYSGHU-REDKUUPNSA-N 412.511 2.930 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)NC[C@H]4CCCO4)cc1)[C@@H](C2)C3=O 587432424 LTXKGPAPGTXNOM-YIGJPRQDSA-N 423.465 2.858 0 1 HFAF C[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)CC(C)(C)C1=O 653784830 DWEIYAPORXUNTH-CYBMUJFWSA-N 411.424 2.528 0 1 HFAF CC(C)[C@@H](CN1CCC(c2cccnc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 653882132 JEDPLECSEZEJEI-DNQXCXABSA-N 422.573 2.822 0 1 HFAF COc1cc2c(cc1F)[C@@]1(C(=O)N2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962662629 ITBDLVDMXFROCX-DHIUTWEWSA-N 421.428 2.677 0 1 HFAF C[C@@H]1CCCC=C[C@H]2O[C@@H](CC=CC=C[C@H](O)CC=CC=CC(=O)O1)C[C@@H](O)[C@@H]2O 2356584400 CTOADWSMRKKIPA-SSFSMJKOSA-N 418.530 2.903 0 1 HFAF Cn1cnc(C(=O)N2CCc3ccccc3C2)c1C(=O)N1CCc2ccccc2C1 61949650 OKFFKRKLIWKPOW-UHFFFAOYSA-N 400.482 2.817 0 3 HFAF CCOc1ccc(OCC)c(NC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)c1 4757819 BZMXWLXUQHNTEX-IBGZPJMESA-N 418.515 2.809 0 1 HFAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1 13679119 XRZGFBAAWMVHMU-UHFFFAOYSA-N 409.490 2.564 0 1 HFAF CNCC(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 26648053 BBFHXIBAHPHBQR-UHFFFAOYSA-N 408.285 2.523 0 1 HFAF O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)SCP(=O)(O)O 27619585 GXPUAABRBCUKDV-KRWDZBQOSA-N 423.427 2.724 0 1 HFAF O=C(Cc1ccccc1)NCc1ccc(-c2nc(C(=O)N3CCC(O)CC3)co2)cc1 40567929 VBPXJEMBYKEZOZ-UHFFFAOYSA-N 419.481 2.797 0 1 HFAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCCC2)cc1 43526990 LROULWDLXQTYTM-LVCYWYKZSA-N 401.624 2.845 0 1 HFAF biogenic O=C([C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1)N1CCCNCC1 82085400 KGJHWKLKZVLLBJ-OAQYLSRUSA-N 418.497 2.921 0 1 HFAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccccc3F)n2)C1 82152257 IYMCADNOVXTNCH-HNNXBMFYSA-N 411.481 2.611 0 1 HFAF COC1=C(C)C(=O)O/C1=C1/O[C@@H]2CCCN3[C@H]([C@H]4C[C@H](C)C(=O)O4)CC[C@H]3[C@H]2[C@@H]1C 85531674 JDGNFRYDHRYXNL-XZGOTYPPSA-N 417.502 2.905 0 1 HFAF biogenic,in-vitro O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95903995 WRAKJSABWJIGSR-SQNIBIBYSA-N 409.914 2.676 0 1 HFAF COc1ccc(-n2c(S)nnc2-c2csc(N(C(C)=O)C(C)=O)n2)c(OC)c1 96282323 RRXWARHMFMEOID-UHFFFAOYSA-N 419.488 2.596 0 1 HFAF Cc1cc2ccccc2n1CC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)C(C)C)CC1 101500639 PUWCYBNDYFZZAJ-IZAXUBKRSA-N 405.564 2.953 0 1 HFAF Cn1c2c(c3ccc(-n4ncc(OCc5ccc(F)cn5)cc4=O)cc31)CCNCC2 115012114 FFUPEYDJVMRGNZ-UHFFFAOYSA-N 419.460 2.526 0 1 HFAF O=C(Cc1ccccc1)O[C@H]1C=C[C@@H](n2ccc(=O)n(Cc3ccccc3)c2=O)C1 169327502 BIBUUNCPTIDUEJ-RTWAWAEBSA-N 402.450 2.714 0 1 HFAF CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(CN)cc4)c23)c1 204861763 GMVVBHGDCSWBIU-UHFFFAOYSA-N 408.487 2.735 0 1 HFAF COCCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21 220222572 CFDHRLJDXNFHJF-DYESRHJHSA-N 414.550 2.812 0 1 HFAF O=C1CCc2cc(/C=C/C(=O)N3CC(Oc4nc5ccccc5s4)C3)cnc2N1 299826716 DULLQYZAOHQZPK-VMPITWQZSA-N 406.467 2.879 0 1 HFAF Cc1oc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3ncnn3)C2)nc1C(C)(C)O 473090652 XBHFHVZZJPNRNM-UKRRQHHQSA-N 410.478 2.594 0 1 HFAF COC(=O)[C@H](C)[C@]1(c2cnccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589301 ULRDPFXOIXLZGX-PFDOBSCMSA-N 406.394 2.848 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C[C@]3(CC(=O)N1CC2)NCCc1c(C(=O)O)cccc13 963130573 JYFFDWSADBPLDY-YADARESESA-N 422.481 2.663 0 1 HFAF CC(C)OC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c(N)c2)c1 1772621098 PJLBFBFTPCCHAI-UHFFFAOYSA-N 414.481 2.977 0 1 HFAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4F)C(=O)[C@H]3[C@@H]3CCCN32)cc1 1857585808 PMOJEESZKURSDZ-MUGJNUQGSA-N 424.451 2.569 0 1 HFAF COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)cc1 1857641769 DLROGLVRYGYUSU-SFHVURJKSA-N 418.921 2.617 0 1 HFAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CC1 2356634638 JJPDXIYXPLHZMD-FIXSFTCYSA-N 408.498 2.685 0 1 HFAF Cc1cccc2c(=O)n([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cnc12 6523216 RQOZZKUXMVOYPV-SPLOXXLWSA-N 411.412 2.724 0 1 HFAF COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc21 8592799 RNUPPVDFLNZCEO-UHFFFAOYSA-N 420.512 2.716 0 1 HFAF CS(=O)(=O)c1ccc(-c2cc3c(cc2CN2CCCC[C@@H]2CO)OCO3)cc1 13530483 QGYKCXKHWDYHLL-QGZVFWFLSA-N 403.500 2.833 0 1 HFAF C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](CO)CCCc1ccccc1 13649018 ZMYUHDZHAIHPSX-YWZLYKJASA-N 404.457 2.512 0 1 HFAF CC1(C)O[C@@H]2O[C@H]3C(C4N[C@@H](c5ccccc5)[C@H](c5ccccc5)N4)=NO[C@H]3[C@@H]2O1 19320969 KNRVACSFPRQBBV-GBIQTEOSSA-N 407.470 2.619 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@H](O)[C@@H]1CCc2ccccc2O1 26991609 TWIQYZOINONAFU-GFZQJFIISA-N 416.514 2.856 0 1 HFAF Cc1cc([C@H]2CCCN2CCN(C)Cc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 34630489 VRUMHDNZASPZNV-HXUWFJFHSA-N 420.517 2.968 0 1 HFAF CCOn1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)ccc1=O 71280984 ZCVNKNIIXPLZRP-FPTDNZKUSA-N 410.424 2.652 0 1 HFAF CC(=O)NCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccccc2F)n1 82230041 NSQNEQWYJQVGND-GJZGRUSLSA-N 413.497 2.949 0 1 HFAF CNC[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95835311 XUYFXIIDSZXKSN-GQIGUUNPSA-N 417.550 2.645 0 1 HFAF COc1ccc(C2=NN(C(=O)NS(=O)(=O)c3ccc(C)cc3)C[C@@H]2C)c(OC)c1 103213112 WYZBHWZMFMQTMX-AWEZNQCLSA-N 417.487 2.767 0 1 HFAF COCCc1nc([C@H]2CCCO2)c(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)s1 169311434 OVVKSNLMLNTODV-MIMPXBLNSA-N 406.548 2.853 0 1 HFAF COC[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21 226079401 GXROSWTYEZZKTJ-URKNILKWSA-N 404.829 2.702 0 1 HFAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OC[C@H]2C[C@H]3CC[C@H]2C3)cc1F 261192482 ZRERZIJINKUFKQ-SDDRHHMPSA-N 404.891 2.830 0 1 HFAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)o1 586932241 XIKXSVSOKIGUAB-UHFFFAOYSA-N 405.661 2.884 0 1 HFAF CCOc1cc2oc(=O)c(-c3nc4nc(N)ncc4[nH]3)cc2cc1Br 586999449 AHAZXYQECABCMY-UHFFFAOYSA-N 402.208 2.870 0 1 HFAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435376 FXNZWUIGAMGJQC-QCPUYCGNSA-N 417.458 2.611 0 1 HFAF Nc1c([C@H]2NCCc3c(Cl)cc(Cl)cc32)c(O)nc(=O)n1Cc1ccco1 963126219 VOYOJERFZTYVHB-HNNXBMFYSA-N 407.257 2.714 0 1 HFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(NCCN3CCOCC3)c2cn1)c1ccccc1 1772610864 CHVFEHANTKIKPJ-OAHLLOKOSA-N 409.494 2.585 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCC[C@H](N)[C@H]3C)n2)n1 1772651898 AVOZYOVWQGVLHZ-WBVHZDCISA-N 400.490 2.897 0 1 HFAF Cc1c(C(=O)N2CCc3ccccc3C2)cnn1-c1nc(O)cc(C(F)(F)F)n1 1857607549 INJAKIHRCQGEHZ-UHFFFAOYSA-N 403.364 2.894 0 1 HFAF O=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCCc1ccccc1 3583342 HQHVKUJMKGPJFY-UHFFFAOYSA-N 401.400 2.693 0 1 HFAF CC[C@@H](O)C[C@@H]1CC[C@@H]([C@@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H]([C@@H](C)C(=O)O)O2)O1 15214812 JZCRGJSEBZCNAR-HRRZFAQPSA-N 400.512 2.921 0 1 HFAF O=C(O)C[C@@H](c1ccccc1)n1ccc2cc(OCCONC3=NCCN3)ccc21 28467236 IYMCWAYNJYPRLE-FQEVSTJZSA-N 408.458 2.565 0 1 HFAF CC(=O)NS(=O)(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1 40900983 DIRLYZLGEIUOQK-UHFFFAOYSA-N 403.504 2.823 0 1 HFAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCOC5)CC3)cc21 64540938 YIIGKFOFBJECPD-UHFFFAOYSA-N 421.541 2.984 0 1 HFAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCc3ccccc3)c2cc1OC 82126741 AFZBHXVZQSFHCZ-QGZVFWFLSA-N 421.501 2.974 0 1 HFAF CC(=O)O[C@@H]1[C@@H](/C=C/c2ccccc2)O[C@H](C[C@H]2CC=CC(=O)O2)C[C@H]1OC(C)=O 84154387 DNLFPYLWKUTPFH-GJFJUKHVSA-N 414.454 2.983 0 1 HFAF biogenic,in-vitro CCCNC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccc(C)c4)cc3)[C@@H]2C1 95871639 GNKFVCUZJCYHKV-QNWVGRARSA-N 407.514 2.753 0 1 HFAF OC[C@H]1[C@@H](c2ccc(-c3cncnc3)cc2)[C@@H]2CN(CC3CCOCC3)CCCCN12 95875709 FREAMUFIECAZQZ-SDHOMARFSA-N 422.573 2.795 0 1 HFAF O=C(Cn1ncc2c3ccccc3nc-2c1O)N1CCN(c2ccccc2F)CC1 101878661 OJLJVYKXNSIVSP-UHFFFAOYSA-N 405.433 2.730 0 1 HFAF C[C@@H]1CCC[C@@H](NC(=O)c2ccc(C/N=c3\c(N4CCCC4)c(O)c3=O)cc2)[C@@H]1C 102941441 STWMCHDWLKCUEX-FMSNCCDDSA-N 409.530 2.884 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4nccnc4-c4ccccc4)C[C@@H]32)n1 116826943 UPUXRWDBRHSHSK-OALUTQOASA-N 400.486 2.901 0 1 HFAF CN[C@@H](C)c1ccc(C(=O)Cn2ncc(OCc3ccc(OC)cn3)cc2=O)c(C)c1 169711369 FYRARHNXLQMNPR-INIZCTEOSA-N 422.485 2.698 0 1 HFAF Cc1cc(C(=O)N2CC(C)(O)C2)ccc1NS(=O)(=O)c1cccc2cccnc12 200265897 PTNOTQOYRCAAKT-UHFFFAOYSA-N 411.483 2.551 0 1 HFAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3c(O)nc(O)nc3[nH]1)N2 587031542 ONEVQBCZRHJNDS-OJKBXMANSA-N 404.477 2.891 0 1 HFAF O=S(=O)(Nc1ccccc1-c1nc2c(O)nc(O)nc2[nH]1)c1cc(F)ccc1F 587141191 NINRBWBXVHNIER-UHFFFAOYSA-N 419.369 2.510 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)O2 587408275 FMDPVXDSASHTJD-HXUWFJFHSA-N 403.456 2.706 0 1 HFAF COC(=O)C[C@@]1(C2CC(F)(F)C2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962638974 NZYJMYNCJJTOHK-DYVFJYSZSA-N 423.334 2.988 0 1 HFAF Cc1c(C(=O)N2CC[C@@H](C(F)(F)F)C[C@H]2C)cnn1-c1nc(O)c2c(n1)CCC2 1857585250 DWMVSSFXSVJUOK-ZYHUDNBSSA-N 409.412 2.968 0 1 HFAF CC=C(C)C(=O)O[C@H]1C(CO)=C[C@@H](OC(=O)C(C)=CC)[C@H](C(C)C)[C@@H]1OC(C)=O 2356467096 CUSTUSNKTKJKCL-FYQPLNBISA-N 408.491 2.879 0 1 HFAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2487284 FXRRAMIBNRDQRU-JXFKEZNVSA-N 419.566 2.854 0 1 HFAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2c[nH]cn2)cc1 13443078 ZUQNNGDCZDYLMV-AUUYWEPGSA-N 419.485 2.511 0 1 HFAF O=C(O)CC[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cccn21 13781430 NPVYXBLRLOVHRN-AWEZNQCLSA-N 409.211 2.978 0 1 HFAF CCN1C(=O)N(S(=O)(=O)C(F)(F)F)[C@H](c2ccccc2)C(C(=O)OC)=C1C 66165863 VIWUGIXXBLYAGF-CYBMUJFWSA-N 406.382 2.782 0 1 HFAF CCOC(=O)c1cnc(N2CCN(C(=O)NCCc3ccccc3)CC2)c(Cl)c1 71295706 SOVNFAORIRODGJ-UHFFFAOYSA-N 416.909 2.986 0 1 HFAF CN(C)CCCN1C(=O)C(=O)[C@H](C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 110928160 PCDGLMUISJASFP-PMACEKPBSA-N 405.454 2.731 0 1 HFAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N(C[C@H](O)C(=O)O)C2=O)cc1 220655083 NTJRIUOHZOAHAM-SFHVURJKSA-N 401.459 2.646 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CSCN3C(=O)OC(C)(C)C)[nH]c12 587040071 JDYUMVSMIBRQMQ-LBPRGKRZSA-N 412.537 2.796 0 1 HFAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4c(S)nc(S)nc4[nH]3)n2)cc1 587113335 HWWMJXZCFXITQQ-UHFFFAOYSA-N 410.410 2.651 0 1 HFAF C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587196277 RWFJRHCQRJEZBL-QGZVFWFLSA-N 421.545 2.531 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(c1c[nH]c(C(=O)N4CCC[C@H](CO)C4)c1)[C@@H](C2)C3=O 587437704 JGLSSEQNPCBFNU-SJZFEPBNSA-N 410.470 2.531 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(C(C)C)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962625940 DIIZPSONOASCQG-KSSFIOAISA-N 417.380 2.558 0 1 HFAF Cc1cc(OCC(=O)NC(CO)CO)cc(C)c1Cc1ccc(O)c(C(C)C)c1 1857606321 RBLLCLVYYPEOFA-UHFFFAOYSA-N 401.503 2.571 0 1 HFAF CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1 13478620 UPPIKFXBIKSZCB-XMSQKQJNSA-N 414.506 2.565 0 3 HFAF CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1 198622416 MXGJTVREMAQLGQ-QZTJIDSGSA-N 401.507 2.693 0 3 HFAF COc1ccc2c(c1)C=C([N+](=O)[O-])[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@@H]1COC(C)(C)O1)O2 16952757 XCSPWLQVNNIZQE-BSDSXHPESA-N 407.419 2.745 0 1 HFAF O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)[C@@H](O)c1ccccc1 26375492 GIEFIYDVZICVLM-SFTDATJTSA-N 403.413 2.791 0 1 HFAF CCCCNS(=O)(=O)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NCCCC(C)C 26659371 DXPCCBQTUUWERI-PCCBWWKXSA-N 420.660 2.793 0 1 HFAF COC(=O)c1cc([C@H](O)CN[C@H](C)CCc2ccc3c(c2)OCO3)ccc1OC 26994197 PVRHUQYRYRENEG-RDTXWAMCSA-N 401.459 2.855 0 1 HFAF CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)CCCc1ccccc1 27103131 WOQJETIRUBNJQZ-RTBURBONSA-N 418.534 2.567 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CO[P@@]2(=O)OCc3ccccc3O2)O1 29341676 ASXUEYAMRMNCLY-SPKLFRPFSA-N 403.335 2.820 0 1 HFAF O=C1[C@H]2CCCN2C(=O)N1CCCCNCCOc1cccc(Br)c1 38268499 MGRSDXACHNAUOA-MRXNPFEDSA-N 410.312 2.624 0 1 HFAF Cc1cccc(C)c1NC(=O)[C@@H](C)NCCCNC(=O)[C@H]1CC(C)(C)NC1(C)C 40466899 YMQMAYUYGYQZIJ-QZTJIDSGSA-N 402.583 2.893 0 1 HFAF CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCCN)c4ncn(C)c43)s2)c1 66251306 AWIZQQJUTBQAHA-NSHDSACASA-N 409.519 2.813 0 1 HFAF Cc1ccc(Oc2cncc(NCCOCCO)n2)c(-n2nc3ccccc3n2)c1 82068477 FOMRRSDPZNITNV-UHFFFAOYSA-N 406.446 2.732 0 1 HFAF O=C(C1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1cncnc1 95667139 LRVWOOIYRPBFGS-FGZHOGPDSA-N 406.530 2.598 0 1 HFAF O=C(c1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCCC1 95667148 CXNBEPZRCTXPRA-FGZHOGPDSA-N 419.525 2.843 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95794900 SWSDLRUKDZMMNR-TUNNFDKTSA-N 411.477 2.583 0 1 HFAF COc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3C(=O)NC(C)C)c1 95894081 GTQTVNWUHYEEKZ-HKBOAZHASA-N 409.486 2.602 0 1 HFAF CC[C@H](CN1C(=O)CNC1=O)NC(=O)c1cc2c(C)nn(C3CCCCC3)c2s1 114713742 GSGOGRAJONDNBK-CYBMUJFWSA-N 417.535 2.972 0 1 HFAF O=C1CC[C@H](CO)N1CCOc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144855211 LDSBVRBLWIEJQK-ZUOKHONESA-N 407.388 2.827 0 1 HFAF COC(=O)CCCC(=O)O[C@H]1C[C@H]2/C=C\CCC[C@H](C)OC(=O)/C=C\[C@@H](O)[C@@H]2C1 169354487 DQTOEHRRZHWKST-LDZLGHTNSA-N 408.491 2.857 0 1 HFAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H](Cc1ccccc1)C21COC1 220721071 STMXAUVFLJMWDN-QPPBQGQZSA-N 414.465 2.704 0 1 HFAF C=C1C(=O)O[C@H]2C=C(C)CC[C@H](OC)C(C)(C)C(=O)[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12 253674140 FSGSTNMDGDOHSG-XRQRDKMXSA-N 406.475 2.524 0 1 HFAF COc1cc(OC)c2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)[nH]c2c1 586946138 HCHRLLOTEKBHMN-AWEZNQCLSA-N 417.487 2.704 0 1 HFAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(F)c(Br)c2[nH]1 586957872 DXRBCTXYDUXAEV-HNNXBMFYSA-N 414.256 2.933 0 1 HFAF NC(=O)c1cccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587170208 OSZYFYNCUBXXAG-GOSISDBHSA-N 424.457 2.869 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2c1 587232862 CDSKGAXLGDMVHJ-UONOGXRCSA-N 408.524 2.974 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587750441 UGEQKKHQBZPNBT-CVJBHZAOSA-N 408.271 2.894 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587771812 DBXZYZUARVLHFN-WLRWDXFRSA-N 421.266 2.893 0 1 HFAF COc1ccc2c(c1OC)[C@H](c1nnc(N)s1)N(C(=O)c1ccccc1N)CC2 963149074 DGGWXNGJZKIFAL-MRXNPFEDSA-N 411.487 2.508 0 1 HFAF O=C(c1ccc2cc(Oc3nnc(C(F)(F)F)s3)ccc2n1)N1CCNCC1 1772579010 PKKQBABRTADZDG-UHFFFAOYSA-N 409.393 2.943 0 1 HFAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N[C@H]1C[C@@H](NCCF)C1 1772585407 CYDDMCKGRSYSNW-OKILXGFUSA-N 408.481 2.721 0 1 HFAF C[C@@H](C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1)n1cnc2c(N)ncnc21 1857575515 LBIWHPFCTHZQKZ-ZDUSSCGKSA-N 419.470 2.909 0 1 HFAF C=Cc1ccc(OC(=O)c2ccc(O)c(N)c2SC[C@H](NC(C)=O)C(=O)O)cc1 2356342134 JHYFUEHJYLZHTG-HNNXBMFYSA-N 416.455 2.518 0 1 HFAF CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@@]2(C)C(=O)CCC(C)(C)[C@]12O 2356648966 VNHUSIPNEGYFJQ-GGSSZQQWSA-N 400.471 2.813 0 1 HFAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4053229 QBTGJOMGYFJDDN-KCZVDYSFSA-N 421.497 2.962 0 1 HFAF CC(=O)OCC1=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)c2cc3c(cc2O1)OCO3 5663921 CNYVWIAXGRHPQV-LJQANCHMSA-N 412.350 2.570 0 1 HFAF COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccco2)cc1 13534876 QLRZUNZYBWSPDK-OAQYLSRUSA-N 413.518 2.996 0 1 HFAF COc1ccccc1C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N 14950222 CBUPUJHKQHRYSF-UHFFFAOYSA-N 418.501 2.794 0 1 HFAF CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)c2ccncc2)c1=O 25231977 MYVYPPGRCZWMLA-WBVHZDCISA-N 408.502 2.878 0 1 HFAF biogenic COc1ccc([C@@H]2[C@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 26166827 FBLHBVJDUNNPQN-QUCCMNQESA-N 401.415 2.741 0 1 HFAF Cc1nc2ccccc2nc1CN(C)C[C@H](O)COc1ccc(-n2ccnc2)cc1 26956031 YIERPCHIHWUKJD-IBGZPJMESA-N 403.486 2.996 0 1 HFAF CON(C)C(=O)[C@@H]1[C@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C 36271105 LRUKRYSFUMBIKG-CAOSSQGBSA-N 414.287 2.877 0 1 HFAF COc1cnc2c(c1)C(=O)c1c-2n(CCCN(C)C)c(=O)c2cc(OC)c(OC)cc12 84633596 LOKPULLOPRLOIJ-UHFFFAOYSA-N 423.469 2.585 0 1 HFAF O=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95677555 ABKGFAHRWOKBSI-FFZOFVMBSA-N 421.513 2.942 0 1 HFAF Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)N[C@H]1CC[C@H](O)CC1 101543612 XMKRTNRAKFOHRO-ZRGWGRIASA-N 414.955 2.611 0 1 HFAF O=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 114703263 KICAOBLRSAFTNQ-UHFFFAOYSA-N 409.939 2.972 0 1 HFAF CCCCCNC(=O)CC(=O)NC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169326022 KYNYWAMBMSGLAA-AQWMBLLYSA-N 408.539 2.794 0 1 HFAF COc1ccc(C(=O)O[C@@H]2[C@H](O)[C@](C)(O)CC[C@]3(O)[C@@H](C(C)C)CC[C@]23C)cc1 205676457 HNTFTOLMZPFJLG-IOEODSHDSA-N 406.519 2.930 0 1 HFAF Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)nc21 218397718 KDJMIAKLQTYCGG-FQEVSTJZSA-N 414.513 2.861 0 1 HFAF CNC1=NC(=O)[C@H]([C@H](C)c2cn(C(=O)O[C@H](C)CN(C)C)c3ccccc23)S1 299849121 QXTPGAMKPIJSRE-XNJGSVPQSA-N 402.520 2.897 0 1 HFAF Cc1ccc(OC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2ccnn2)nc1 473162780 MACPUJDVGQEOBK-YQVWRLOYSA-N 404.474 2.746 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3c(N)ncnc3[nH]1)C(=O)OC2 586916281 XLKCCXIGFHBMSZ-ONNFQVAWSA-N 409.446 2.750 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CNC(=O)CCC(=O)O)(c1ccc(F)cc1F)O2 587386961 YHEBCIXQCRNVQT-NRFANRHFSA-N 418.396 2.697 0 1 HFAF CC(C)[C@]1(CS(=O)(=O)N(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587840966 OGJJWQXMFXWHFW-ZBEGNZNMSA-N 407.349 2.865 0 1 HFAF COC(=O)[C@]1(CC(=O)c2cn(C)c3ccccc23)NCCc2c1c(C(C)C)nn2C 962915913 WBKPYYBLVSXGIE-HSZRJFAPSA-N 408.502 2.822 0 1 HFAF C[C@]1(CC(=O)N2CCOCC2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953627 JUFSAKUCGXLRHY-LJQANCHMSA-N 412.452 2.821 0 1 HFAF C[C@H]1CO[C@@H](c2ccc(=N)[nH]c2)CN1CCCCNC(=O)c1cc2ccccc2[nH]1 1857552797 CTDCQQXDSZWWIE-HRAATJIYSA-N 407.518 2.947 0 1 HFAF NS(=O)(=O)c1ccc(-n2ncc3c2-c2cnc(-c4ccccc4)nc2CC3)cc1 1857634024 LRDIQEWKBOSAJO-UHFFFAOYSA-N 403.467 2.742 0 1 HFAF COc1cc([C@@H]2Oc3c(OC)cc(C=CC(=O)O)cc3[C@@H]2CO)cc(OC)c1O 2356543258 MXADFNHTWMJYES-XOBRGWDASA-N 402.399 2.725 0 1 HFAF CCCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C)c1C)c(=O)n2CC(C)C 13152632 ZSAPLABNWADMNE-UHFFFAOYSA-N 413.522 2.654 0 3 HFAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccccc2C)c1 61928159 CNCUUBBCHFKELU-JOCHJYFZSA-N 414.527 2.650 0 3 HFAF COc1ccc(OC)c(N2C(SCC(N)=O)=NN/C2=C2/C=Nc3ccccc32)c1 104037290 GPAJDUMAZZOVFS-XMHGGMMESA-N 409.471 2.688 0 3 HFAF COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@@H](NC(=O)c3ccco3)CCN2C1=O 3841239 CGQRGPGNUMQCNP-JSGCOSHPSA-N 403.822 2.671 0 1 HFAF biogenic CCCn1c2ccccc2c2cnn(CC(=O)NCCc3c(C)noc3C)c(=O)c21 6900157 LJYZAWPHOVWGEN-UHFFFAOYSA-N 407.474 2.725 0 1 HFAF CCN1CCC[C@@H]1CNC(=O)c1c(OC)c(Br)cc(OC)c1OC 34343053 OQOZGNFSDYSQCV-LLVKDONJSA-N 401.301 2.689 0 1 HFAF CC(C)CCC[C@@H](C)CCOc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 40954525 WHQLUYYDOZYPJB-OAHLLOKOSA-O 424.391 2.887 0 1 HFAF O=C(NC[C@H]1N=Cc2cncnc21)[C@H](c1ccccc1)N1C(=O)C[C@@H]1c1ccccc1 49933377 NGFGSRCDWIVFJU-VIZSFHNOSA-N 411.465 2.781 0 1 HFAF CN(C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccco1)C1CCCCC1 82142440 RGBPVJQWVVCAGY-OAHLLOKOSA-N 411.506 2.843 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1C(=O)OCC(=O)c1ccc(F)cc1 96902140 FAPPZHYQDLCCBN-PQMNFKMDSA-N 405.378 2.505 0 1 HFAF COc1cccc(-c2cccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)c2)c1 147818754 ASTRFLZRWGTIAX-UHFFFAOYSA-N 418.496 2.810 0 1 HFAF CNC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(C2CC2)c(OC[C@H]2CCCO2)n1 150093013 NLSYUGWDLJLVGG-QAPCUYQASA-N 403.523 2.797 0 1 HFAF Cc1cc2ncc(N3C[C@H](CN)[C@@H](c4cc(F)c(F)cc4F)CC3=O)c(C)n2n1 169312425 KARLWZPXVLEHOU-STQMWFEESA-N 403.408 2.859 0 1 HFAF C[C@H](NC(=O)N1CCn2c(C#N)c(-c3cccc(F)c3)c(C(N)=O)c2C1)C(F)(F)F 223358378 WAHOLHPDKFONQA-JTQLQIEISA-N 423.370 2.741 0 1 HFAF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=S)c2ccccc2)[C@@H]1O 254145290 LSOPCVDIXDXVAS-MPRNQXESSA-N 402.468 2.594 0 1 HFAF NS(=O)(=O)c1cccc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c12 587077014 QTXHVKSOQAAJJF-UHFFFAOYSA-N 403.851 2.699 0 1 HFAF O=C(N[C@H](Cc1nc2cc(Br)ncc2[nH]1)C(=O)O)OCc1ccccc1 587203017 MNSSDZURKJVWLB-GFCCVEGCSA-N 419.235 2.643 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)N2C 587765721 DUHXYXLABPXRGY-XZKAYASYSA-N 411.315 2.973 0 1 HFAF CC(=O)c1ccc2c(c1)[C@@]1(C=CN(C)C(=O)C1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962632534 UGIGUJDSYFXIQY-JTSKRJEESA-N 414.458 2.707 0 1 HFAF Cc1cc(C(=O)[C@@H]2C(=O)N(C)c3ccc(F)cc32)c(C(=O)N2CCCCC2)c(O)n1 1857769703 LEBAIQUVFHNFIC-QGZVFWFLSA-N 411.433 2.804 0 1 HFAF COc1cccc(CCC(C)(C)NC[C@@H](O)c2cc(O)cc3c2OCC(=O)N3)c1 1911578017 VUFIFOKQKITIHQ-LJQANCHMSA-N 400.475 2.766 0 1 HFAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@H]2[C@H]1C 2356562092 NYENVSTVALLFTQ-HNVVPZLMSA-N 401.551 2.662 0 1 HFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C[C@@H](O)[C@@H](O)CCC1 2356728687 SCJLXYAZSYMPRD-NQXWUYBWSA-N 419.562 2.883 0 1 HFAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4075561 ALSLVIVUQLSWTO-SJBKTWHCSA-N 420.513 2.629 0 1 HFAF N=C(N)c1cccc([C@@H]2Oc3ccccc3N(CCCCCN3CCOCC3)C2=O)c1 12355160 HTSLTPZBBZPAAC-QFIPXVFZSA-N 422.529 2.940 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@@H]([C@H](C)CO)O4 13358329 UXVPFQNHKHDTRK-QMCPTCJISA-N 412.438 2.756 0 1 HFAF biogenic CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC[C@H](O)Cc1ccccc1 29326982 IYRYTQPCNJFYCL-QGZVFWFLSA-N 419.953 2.976 0 1 HFAF CS(=O)(=O)c1ccc([C@@H](C[C@@H]2CCC[C@H]2O)C(=O)Nc2cnccn2)cc1Cl 38730897 LAJNDONYHWQOLP-SQWLQELKSA-N 423.922 2.807 0 1 HFAF O=C1N[C@@](c2ccccc2)(C2CC2)C(=O)N1CN1CCN(CCc2ccccc2)CC1 72125880 WOOWCHPFBNOYMC-VWLOTQADSA-N 418.541 2.662 0 1 HFAF CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)cnc1N 95572995 KLNKWQSHMVRXAL-UHFFFAOYSA-N 417.878 2.540 0 1 HFAF COCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1Cl 95894412 AEEJMBHHJKRYCZ-CMKODMSKSA-N 415.877 2.694 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@H](CCNC(=O)C2CCC2)O[C@H]1CO 95903853 WDUVHVIOJYCESZ-SQNIBIBYSA-N 409.914 2.676 0 1 HFAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95903967 MKYNMSIXUUXHSG-AQNXPRMDSA-N 419.522 2.564 0 1 HFAF CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(C[C@@H](O)Cc3ccccc3)C[C@H]21 101473512 ZSRFWYCYTFVYTH-MYDTUXCISA-N 414.571 2.871 0 1 HFAF C[C@@H]1COCCN1C(=O)c1nn(-c2ccccc2)c2c1CS(=O)(=O)c1ccccc1-2 112940927 FBVLDJCCJMFZDI-OAHLLOKOSA-N 423.494 2.688 0 1 HFAF CN[C@@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1 118222715 RMCVXAFEIKMTFA-MRXNPFEDSA-N 408.893 2.879 0 1 HFAF CCN(CC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(OC)c1 137508630 KRIDBMZDFLCRFA-UHFFFAOYSA-N 400.508 2.627 0 1 HFAF C[C@@]1(c2cc(NC(=O)CSc3nccc(O)n3)ccc2F)CCSC(N)=N1 146886685 OPSUNBGKOLQZFQ-KRWDZBQOSA-N 407.496 2.719 0 1 HFAF COc1ccc(-c2cc3c(C)nc(N)cc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1 261081177 BSOQJARDANKISZ-QAQDUYKDSA-N 424.501 2.850 0 1 HFAF Nc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cn1 586950065 OCUVLMZHBZNXGI-UHFFFAOYSA-N 423.454 2.779 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)cccc2C(=O)c2cc(CO)cc(O)c21 587404139 OBOASVXMMYGLFE-XMMPIXPASA-N 417.417 2.934 0 1 HFAF Cc1c(-c2cnc(N3CCN(C)CC3)nc2)ccc2c(N=c3cncc[nH]3)ccnc12 1857560690 KVBOLQLYXGWERK-UHFFFAOYSA-N 412.501 2.708 0 1 HFAF CC(=O)Nc1ccc(CN2CCC[C@@H]2c2nc(C3=CN[C](N(C)C)C=C3)no2)cc1 2356875192 NNMCOPYMDDYFAO-LJQANCHMSA-N 407.498 2.916 0 1 HFAF Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(F)c3)CC2)cc1 8801898 PIKFIKFEXATWRL-UHFFFAOYSA-N 420.506 2.574 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1 61904495 ADCXXZGPPSYKCO-KRWDZBQOSA-N 404.891 2.577 0 3 HFAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1 253776948 CVFRAPADPJHEKM-BECHRVIWSA-N 423.532 2.781 0 3 HFAF C[C@@H](C(=O)O)N(Cc1ccccc1Cl)C(=O)NS(=O)(=O)c1ccc(F)cc1 10450403 CNJNHNFUHQQPCI-NSHDSACASA-N 414.842 2.853 0 1 HFAF CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2cccc(O)c2)n(CC)c1=O 13860283 BZHVNICQUKQPOI-UHFFFAOYSA-N 411.506 2.898 0 1 HFAF N=C(N)NCCCC(=O)Nc1ccccc1S[C@H](CC(=O)O)c1cccnc1 27730794 DEHARUFBBKOBCS-MRXNPFEDSA-N 401.492 2.591 0 1 HFAF CS(=O)(=O)N[C@H]1CCC[C@@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1 63539688 CHADTINFLWZSKR-NEPJUHHUSA-N 420.926 2.946 0 1 HFAF CCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82212009 LPEBWOLHIOTXNH-KRWDZBQOSA-N 411.506 2.832 0 1 HFAF CCOC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1 84704262 OXYHPPLQRMOLJS-LJQANCHMSA-N 417.550 2.897 0 1 HFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3CC)n2)cc1 96283260 WRTOVIRXJCSIDO-AWEZNQCLSA-N 409.494 2.880 0 1 HFAF O=S1(=O)C=Cc2cc(-c3nnnn3-c3cccc(Br)c3)ccc2O1 103262769 KEPVBTQKDLFTMX-UHFFFAOYSA-N 405.233 2.785 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](CO)C(C)C)n2c1COCC2)c1ccccc1 146144043 CYUMJJKNLUZYSO-MOPGFXCFSA-N 413.518 2.646 0 1 HFAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncnc2-n2cncn2)C1 219367326 UVTZPNVBGOLWPK-UHFFFAOYSA-N 408.771 2.928 0 1 HFAF O=C(NCc1c(Cl)cc(Cl)cc1COCCO)[C@H]1COc2ncsc21 220860870 JFJGBPVPVZWNQH-LBPRGKRZSA-N 403.287 2.751 0 1 HFAF COC(=O)c1cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2cn1 586969192 HLCAXXCPFPWCLO-UHFFFAOYSA-N 411.399 2.816 0 1 HFAF COCCCn1nccc1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963135112 DCFCUPPWDQFDLE-GJZGRUSLSA-N 422.507 2.712 0 1 HFAF COC(=O)[C@H]1[C@](C)([C@@H](CCO)C(=O)OC)CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]12C 1772604292 PXSKYKYOGRCJTR-YGQHUFLISA-N 422.474 2.651 0 1 HFAF COC(=O)C1=C(C)N=C(C)C(=C(O)OC)[C@@H]1C(=O)O[C@H](C)C(=O)c1ccccc1 1857626947 NBLNBGWFTPQTBZ-DYVFJYSZSA-N 401.415 2.755 0 1 HFAF COC(=O)Cc1ccc(OC[C@H](O)CN2CCN(c3ccccc3Cl)CC2)cc1 1857641768 DLROGLVRYGYUSU-GOSISDBHSA-N 418.921 2.617 0 1 HFAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C[C@H]1CCCO1 1857649450 YYNGHIZNXQFFQF-IAGOWNOFSA-N 402.516 2.596 0 1 HFAF COc1ccc(CN2CCN(Cc3ccc(OC)cc3)[C@H](Cn3cncn3)C2)cc1 1857754525 NRDXHEOREOQEPD-NRFANRHFSA-N 407.518 2.682 0 1 HFAF CC(=O)O[C@@H]1CCC(C)(C)[C@H](C(=O)O)[C@]12COC(=O)[C@@]13C[C@@H](CC[C@H]12)[C@@H](C)C3=O 2356456680 NDVGKUAYWRDOLB-OVSBAXPPSA-N 406.475 2.604 0 1 HFAF COc1ccc(C[C@@H](NC(=O)CN)C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 2356818387 DTHNYYHRVAAUBE-HSZRJFAPSA-N 415.493 2.891 0 1 HFAF Cc1ccc(CNC(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)o1 36389491 SGWXGBRHUNLFCV-UHFFFAOYSA-N 420.429 2.793 0 3 HFAF O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O 575627 HNHBNEMSYQAAIM-RYUDHWBXSA-N 415.371 2.657 0 1 HFAF C[C@@H](CC(=O)NCC(=O)c1ccc2ccccc2c1)n1c2c(c(=O)[nH]c1=O)CCCC2 13860439 XYMUWEHPUPEGET-HNNXBMFYSA-N 419.481 2.519 0 1 HFAF Cc1c(NC(=O)c2c(Nc3ccccc3)n[nH]c2N)c(=O)n(-c2ccccc2)n1C 40420641 UOGPKFSUKQQPMM-UHFFFAOYSA-N 403.446 2.786 0 1 HFAF CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCOC)CC3)oc(=O)c12 43023540 INVSWQCFIQGOMZ-UHFFFAOYSA-N 424.501 2.589 0 1 HFAF C[C@H](Oc1ccc(C(=O)N(C)C)cc1)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45260276 YDMHKRKVZAOREW-MSOLQXFVSA-N 423.513 2.529 0 1 HFAF O=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95677559 ABKGFAHRWOKBSI-UXPWSPDFSA-N 421.513 2.942 0 1 HFAF O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCCC1 95893816 COUHNWSRZULWJV-VSKRKVRLSA-N 405.498 2.978 0 1 HFAF CCCCOc1nc(N)c2c(n1)N(Cc1ccccc1CN1CCCC1)CC(=O)N2 96934206 RFJPRPCCKDSGRW-UHFFFAOYSA-N 410.522 2.792 0 1 HFAF CC(C)n1ncc2cc(NC(=O)c3ccc4nc5n(c4c3)CCCNC5=O)cnc21 148441581 DBQAJQQGPQIDLD-UHFFFAOYSA-N 403.446 2.748 0 1 HFAF O[C@@H](COc1cccc2ccc(N3CCOCC3)nc12)CN1CCc2ccccc2C1 219727490 SFHUEBACAZKAEE-JOCHJYFZSA-N 419.525 2.869 0 1 HFAF CCOC(=O)C[C@]1(O)C=C(Br)[C@](OC)(OCC)C(Br)=C1 238755883 MAXMLDHTQBMTTK-JOCQHMNTSA-N 414.090 2.621 0 1 HFAF CCOC(=O)[C@]1(c2cnc(OC)nc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587773873 KQOJGTUZCHBTFT-MLCYQJTMSA-N 424.270 2.728 0 1 HFAF CNCCCCOc1ccc(NC(=S)NCCCn2cncc2C)cc1OC 1772635670 NHJJXACYBWOHJW-UHFFFAOYSA-N 405.568 2.955 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C3(O)CCCC3)nc(CO)c12 1772646962 UJFGLYMWAMWCGV-SFHVURJKSA-N 411.462 2.627 0 1 HFAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1CC(=O)[C@@H](O)[C@@H](C)O1 2356468450 CFHMTDWOLGJZEJ-KQEMTCPQSA-N 412.394 2.660 0 1 HFAF c1ccc(CCNc2ncnc3nc(-c4ccc(N5CCOCC5)nc4)cnc23)cc1 28345499 DSKMTKBCORZUJY-UHFFFAOYSA-N 413.485 2.973 0 1 HFAF CN[C@H]1CCN(c2c(F)cc3c(=O)c4c(O)nsc4n(C4CC4)c3c2OC)C1 71296632 BLXRXCUUZCJCNX-VIFPVBQESA-N 404.467 2.598 0 1 HFAF CC1(C)C[C@H](NC(=O)C2=NS(=O)(=O)c3ccccc3N2)c2cc(F)ccc2O1 84652720 RNCXSSGDOSYDTC-AWEZNQCLSA-N 403.435 2.757 0 1 HFAF O=C(c1ccccc1F)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1 95668275 RTOWJNXRYKRSFZ-PKTZIBPZSA-N 424.516 2.907 0 1 HFAF OC[C@H]1[C@H](c2ccc(Br)cc2)[C@H]2CN(Cc3cncnc3)CCCCN21 95875308 UPXDKMNVCVERLO-HSALFYBXSA-N 417.351 2.664 0 1 HFAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/Cc2ccccc2)CC1 103225223 IIWYJZIIZNWOMN-JXSPYEIYSA-N 407.558 2.822 0 1 HFAF CCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(C)c2)N[C@@H](CCN)C1=O 118676944 IZLQANWXAURBRV-ICSRJNTNSA-N 423.001 2.722 0 1 HFAF COc1cc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)ccn1 140965584 WRMCIPDJJHVWPU-FXLJNVFASA-N 420.513 2.871 0 1 HFAF Cc1onc2c1C[C@@]1(CC2)Cc2ccc(Br)cc2[C@@]12N=C(N)N(C)O2 141746576 NONDATZVIXXJBM-MSOLQXFVSA-N 403.280 2.821 0 1 HFAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586938631 XADMNUXWPMQWMN-LBPRGKRZSA-N 417.516 2.918 0 1 HFAF CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)nc(N)nc1N1CCOCC1)CC2=O 587461443 MRYIXMIAXFBBID-OAHLLOKOSA-N 418.881 2.913 0 1 HFAF CC(=O)Nc1ccc([C@@]2(C(O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575149 BIEIIJMPQMVZQG-WMZHIEFXSA-N 421.405 2.518 0 1 HFAF CCOC(=O)C[C@]1(c2cnn(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583006 SSCNEKVWUJIDPC-SIKLNZKXSA-N 408.410 2.936 0 1 HFAF CCOC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H](OC)C1 587584178 XACXUPJATJTWDX-HMFYCAOWSA-N 413.426 2.970 0 1 HFAF COc1ccc(-n2ncc3c(N4CCN(c5ccccc5OC)CC4)ncnc32)cn1 653719116 ULIFJDPCRNCCTC-UHFFFAOYSA-N 417.473 2.554 0 1 HFAF COC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O 1772604343 SYWZTQLOMJUZFL-UHFFFAOYSA-N 421.497 2.641 0 1 HFAF CCCCn1cc(-c2ccc(C(=O)N3CCNCC3)c(Cl)c2)n2cncc2c1=O 1857533947 UVJYIGDMRGRAQU-UHFFFAOYSA-N 413.909 2.662 0 1 HFAF COc1cc(C=C2C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)c(OC)c2c1OCO2 2356503778 SLCHSELEGNFUPF-CQSZACIVSA-N 412.394 2.960 0 1 HFAF COC(=O)[C@@]1(Cc2ccc3c(c2)C[C@H](C(C)(C)O)O3)OC(=O)C(O)=C1c1ccccc1 2356815598 CTMIBXKMQNCFFO-KOSHJBKYSA-N 424.449 2.741 0 1 HFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1 95904257 PDDJBPVTKKVUSN-XUVXKRRUSA-N 421.513 2.942 0 3 HFAF CCCCO[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)c2ccco2)C1 4547287 SKDOMLFPFVMSJC-RTBURBONSA-N 400.475 2.875 0 1 HFAF CN1C(=O)N[C@@H](c2ccc(O)cc2)[C@@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139956 QFDNUFFOHGSKGW-HEHGZKQESA-N 400.378 2.900 0 1 HFAF COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c([nH]c5cc(OC)c(OC)cc54)c3C[C@H]12 14417378 TWZUULCDVYYPNU-NOLJZWGESA-O 409.462 2.890 0 1 HFAF in-vitro Cc1cnn(-c2ccc(S(=O)(=O)N[C@@]3(C(=O)O)[C@H](C)[C@@H]3c3ccccc3)s2)c1 71316905 OJPRZTDTKMGAMY-XVSDVWIESA-N 417.512 2.777 0 1 HFAF CC[C@]1(O)c2cc3n(c(=O)c2CO[C@H]1OCCOC)Cc1cc2ccccc2nc1-3 84687645 WHPZZNABLGVXNQ-PKTZIBPZSA-N 408.454 2.542 0 1 HFAF CC(C)C[C@H]1CN(c2ccc(OC(F)F)c(C(=O)c3cccnc3N)n2)CCN1 84758748 CNXKJMKQJSETCG-ZDUSSCGKSA-N 405.449 2.716 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)c1 116826164 LLGNRTNWYJCFTP-LPHOPBHVSA-N 406.465 2.769 0 1 HFAF C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@]1(O)C[C@H]3O 118924635 HWMAQRANSTVMQX-BVOOHUNKSA-N 424.578 2.564 0 1 HFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586961512 JRRJTWHVGAXDRP-RXMQYKEDSA-N 410.253 2.955 0 1 HFAF O=S(=O)(c1ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc2c1)N1CCOCC1 587130595 MYXZBOYTWVMTRR-UHFFFAOYSA-N 409.414 2.852 0 1 HFAF O=C(O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587585273 CXHVYRAYDZXYER-XXBNENTESA-N 417.373 2.681 0 1 HFAF O=C1[C@H](c2cccc(O)c2)Oc2ccc(O)cc2[C@@]12NCCc1nc3ccccn3c12 962984543 MYBAYTBWKPRDRC-URXFXBBRSA-N 413.433 2.838 0 1 HFAF CCOC(=O)[C@]1(c2ccc(F)cc2F)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963218017 BLJLLEHXBFFREZ-DENIHFKCSA-N 412.392 2.919 0 1 HFAF CCc1nc(N)cc(OC)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2 1772598483 JXTIOCMFEAZVAV-UHFFFAOYSA-N 412.490 2.542 0 1 HFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@]12O 1857533560 IBXGFVOYNLQTCB-GLPFISCBSA-N 418.530 2.756 0 1 HFAF Oc1ccc(CNc2[nH]c(=NCCc3c[nH]c4ccccc34)[nH]c3ncnc2-3)cn1 1857559414 ZEOVJLURUYNLEZ-UHFFFAOYSA-N 400.446 2.575 0 1 HFAF Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2ncc3c(c12)CCC3 1857616789 JJYCQWJLGNDFRB-UHFFFAOYSA-N 421.570 2.749 0 1 HFAF O=C1N[C@H](C(=O)O)Cc2cccc(c2)OCC=CCOc2cc(C(F)(F)F)c1cn2 1857626725 QPXAVWXAYAYZMU-INIZCTEOSA-N 422.359 2.854 0 1 HFAF CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)[C@H](O)[C@@H]1O 2356549996 JBSMTOQVTJOQST-VGYCBCASSA-N 410.551 2.888 0 1 HFAF Cc1cc(N2CCNCC2)c2c(c1)N(S(=O)(=O)c1ccccc1Cl)CCO2 3819420 AQNHXFSXXLNAMI-UHFFFAOYSA-N 407.923 2.646 0 1 HFAF C[C@@H](c1ccccc1)n1c(=O)n(CC(=O)O)c(=O)c2cc(Br)ccc21 13649879 QZZZGWKAXTVMRI-NSHDSACASA-N 403.232 2.620 0 1 HFAF O=C(O)c1ccc(O)c(-c2cc([C@@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)ccc2O)c1 14514352 HPQHGBFQHWMBIV-SFTDATJTSA-N 424.361 2.552 0 1 HFAF biogenic COc1cc(C(=O)[C@@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@@H]2CO)cc(OC)c1OC 15161257 IHYABEGFQYPORI-VTJXTGGHSA-N 416.426 2.620 0 1 HFAF biogenic CC(C)C[C@H](N)C(=O)NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 27864450 WJXXQHJDKVXGFX-KRWDZBQOSA-N 401.894 2.999 0 1 HFAF O=C(O)COCCCC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(F)cc2F)CC[C@H]1F 28230347 HOEHYOJNNDHTBL-GUTXKFCHSA-N 409.426 2.631 0 1 HFAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(O)cc2o1 36126714 PPJGRQFHPGWXNI-UHFFFAOYSA-N 422.437 2.622 0 1 HFAF CCNC(=O)Nc1nc2cc(-c3cnn(C)c3)c(OC[C@@H]3CCOC3)nc2s1 69063333 XWWLYYMGIBRVJY-LLVKDONJSA-N 402.480 2.649 0 1 HFAF O=C(O)c1csc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1 73222612 FMNJYPIIGDMSIN-UHFFFAOYSA-N 414.549 2.686 0 1 HFAF O=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 95900219 MPRUPAINZQILBH-BIJSTVTOSA-N 416.405 2.939 0 1 HFAF C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C[C@@H](C)O1 100850576 AQGWCGQTYUQYLH-AOOOYVTPSA-N 417.462 2.915 0 1 HFAF COC1CCC2(CC1)Cc1ccc(C#CC(F)(F)F)cc1[C@@]21N=C(N)N(C)C1=O 141601407 VCWHTPJFQPCECH-ZJKHUDDUSA-N 405.420 2.714 0 1 HFAF O=C(COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 169296354 WLSHBMZDASMLPX-FRQCXROJSA-N 418.515 2.555 0 1 HFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cc2cn(C)c3ccccc23)CC1 261094867 FDIQMNRESUDNNL-SAABIXHNSA-N 405.564 2.724 0 1 HFAF Cn1nnc(-c2nc3c(I)cnc(Cl)c3[nH]2)c1C(F)F 587128403 LWBRFRFZCARFDW-UHFFFAOYSA-N 410.553 2.949 0 1 HFAF COc1cc(O)c([C@@H](CC(=O)N2CCOCC2)c2ccc(N(C)C)cc2)c(OC)c1 13661351 WOIAZKBKOHORQQ-IBGZPJMESA-N 414.502 2.856 0 3 HFAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)Cc2ccccc2OC)C1 4612171 POLYNMATZVFEFR-OALUTQOASA-N 422.591 2.893 0 1 HFAF COc1ccccc1CNC(=O)[C@H](C)n1c(=O)cc(C(F)(F)F)c2c(C)nn(C)c21 8605374 INJHPHARYDUVLK-LBPRGKRZSA-N 422.407 2.948 0 1 HFAF O=C(COc1ccc(Cl)c(Cl)c1)NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)C31CC1 13154137 WCGRVNLSRBIWOI-CJXOWJITSA-N 407.253 2.601 0 1 HFAF CN(CCCn1ccnc1)C(=O)[C@@H]1CCCN1c1nccc(Nc2ccccc2)n1 40413881 YSQCKUNLGUDIRC-IBGZPJMESA-N 405.506 2.934 0 1 HFAF CC1(C)C=C(C(=O)NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)C(C)(C)N1 40639851 OLZVWQFQPOSOKZ-UHFFFAOYSA-N 407.942 2.817 0 1 HFAF CCOC(=O)CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O 64526493 QGVDRIYNRDWGAZ-UHFFFAOYSA-N 407.426 2.980 0 1 HFAF CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccn2)CC1 84726311 KLWZSHNXMREPKV-JOCHJYFZSA-N 406.530 2.697 0 1 HFAF C[C@H]1CNC[C@H](C)N1c1nc2c(C(=O)NC3C[C@H]4CCC[C@H](C3)N4C)cccc2o1 101372566 BTAHQEQRFWNWKD-CWLKWCNXSA-N 411.550 2.760 0 1 HFAF Cc1ccc(CNC(=O)Cn2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)cc1 103196852 AWHOENBORNEXJX-UHFFFAOYSA-N 410.499 2.622 0 1 HFAF Cc1oc(-c2ccccc2)nc1CC(C)(C)NC(=O)c1c(C(=O)N2CCC2)cnn1C 144105454 JQDKZIXPRQDAOX-UHFFFAOYSA-N 421.501 2.981 0 1 HFAF CCOC(=O)[C@@]1(C)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 169301348 UKYLHSHAERUDPP-LHUKNYEISA-N 414.483 2.529 0 1 HFAF COc1ccc([C@@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc1OC 199669600 XCYHMCSRVSWZDC-QFIPXVFZSA-N 407.466 2.948 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N3CCOCC3)cc1S(C)(=O)=O)O2 587407987 DCXXKCBLWSTRGY-LJQANCHMSA-N 416.499 2.524 0 1 HFAF Nc1nc(Cl)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(N2CCOCC2)n1 587499891 NVITWKCWPJBSPT-INIZCTEOSA-N 414.893 3.134 0 1 HFAF O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1 1857764907 JQIZWCXMQAENGK-KRWDZBQOSA-N 400.431 2.993 0 1 HFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2cccc(F)c2)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356611240 PMSABNKEWCLRAI-KAOXLYBCSA-N 407.489 2.973 0 1 HFAF COCCNC(=O)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 4586060 QSGSUMXGTPKUKZ-UHFFFAOYSA-N 407.518 2.638 0 1 HFAF CCN(CC)CCNC(=O)c1cnn(C)c1C1CCN(C(=O)OC(C)(C)C)CC1 7001477 DEJDCIXARXZLGR-UHFFFAOYSA-N 407.559 2.606 0 1 HFAF CC(C)CN(CCCN1CCN(CCCNC(=O)c2ccncc2)CC1)CC(C)C 27205710 JAYLRAFWOVLFKI-UHFFFAOYSA-N 417.642 2.823 0 1 HFAF COC(=O)c1cc2ccccc2c(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c1O 43073055 FMXREEKDQBMUDT-UHFFFAOYSA-N 409.350 2.780 0 1 HFAF CN(C)C[C@H](O)Cn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21 64559461 ANELXFZEUXIIJD-NRFANRHFSA-N 418.497 2.689 0 1 HFAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCNCC1)c1csc(-c2ccccc2)n1 82069053 YUOSUMJCNWNNJO-LJQANCHMSA-N 420.538 2.583 0 1 HFAF COc1ccc(OCCF)cc1-c1nc(CSc2nc(N)nc(N)n2)cs1 96283883 YQQYHVCCFDLDIQ-UHFFFAOYSA-N 408.484 2.809 0 1 HFAF CCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(Cn2cncn2)cc1 103244578 XGLSXGOKDYQUBN-UHFFFAOYSA-N 400.460 2.737 0 1 HFAF CN(C)C(=O)[C@@H]1C[C@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1 169694746 NXZWFFIZPRXGPO-AEFFLSMTSA-N 416.485 2.532 0 1 HFAF COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3cccc(Cl)c3c2=O)cc1 473167234 GUWVSMYMWOPQFG-UHFFFAOYSA-N 413.861 2.985 0 1 HFAF COC(=O)c1cc2nc(CCS(=O)(=O)N(C)C)[nH]c2c(F)c1Nc1ccccc1 586931901 PELQFUAZUSADKJ-UHFFFAOYSA-N 420.466 2.666 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cncc(C)c3[nH]2)C(C)C)cc1 586939324 UMSMBCPFMCXTET-GOSISDBHSA-N 415.519 2.578 0 1 HFAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2cc(N3CCOCC3)ccc21 587477220 WRVXIVJIHYCJQU-HSZRJFAPSA-N 408.454 2.994 0 1 HFAF CCOC(=O)[C@@]1(c2cnc(OC)nc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588234 PXNUCFFQHJZVMJ-VGSWGCGISA-N 422.393 2.611 0 1 HFAF CCOc1ccc(-c2nn(CCS(C)(=O)=O)c(=O)c3ccccc23)cc1OCC 587668471 AXUFZBQLPIEHSF-UHFFFAOYSA-N 416.499 2.906 0 1 HFAF CCOCCOCc1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587778762 PCLIQRJSESNIBI-UHFFFAOYSA-N 405.476 2.925 0 1 HFAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1cnc2[nH]c3ccccc3n2c1=O 963583025 PSOYRTISQNYMHJ-NPMABZOXSA-N 404.470 2.991 0 1 HFAF Cc1cc2nncn2c2sc(C(=O)NC3CN(c4ccc(F)c(F)c4)C3)c(N)c12 1857559669 HHTSPKZBYSHYMI-UHFFFAOYSA-N 414.441 2.731 0 1 HFAF Cc1csc(NC(=O)[C@@H]2CCC[C@H](NCc3cccnc3)CN(C)C(=O)C2)n1 2356402966 WFWFLDHGHCCHEC-SJORKVTESA-N 401.536 2.592 0 1 HFAF O=C(O)CCCC=CC[C@H]1[C@H](C=C[C@H](O)CCOc2ccccc2)[C@@H](O)C[C@H]1O 2356710229 UUTUTDVOWPRLDV-YOESJJQFSA-N 404.503 2.932 0 1 HFAF COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(C)CC2)c(OC)c1 19589894 VWGBQMBHQDJADZ-FQEVSTJZSA-N 400.527 2.532 0 3 HFAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)cc1 198623682 BFNKYJAGEUVRLE-NHCUHLMSSA-N 423.488 2.738 0 3 HFAF CC(C)C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381367 JSBNXEDXOJURMW-SLFFLAALSA-N 414.502 2.603 0 1 HFAF CN(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1cccc2nsnc12 5013060 VNWHUEOWROPWSK-OAHLLOKOSA-N 416.528 2.506 0 1 HFAF COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)c(C(=O)O)c2O)c(C)c1O 14714619 KUGJNJIBROAICE-UHFFFAOYSA-N 404.371 2.736 0 1 HFAF biogenic CC(C)C[C@H](CSCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 28113259 LXYXQXDMKVINST-QZTJIDSGSA-N 421.563 2.537 0 1 HFAF Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1 49070301 YPOOSHWMFUBQBB-GCJKJVERSA-N 407.518 2.960 0 1 HFAF O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(Br)s3)[nH]c12 68249351 LXQQWSQCMOECIX-VIFPVBQESA-N 406.309 2.931 0 1 HFAF COc1ccc2nc(C)cc(-n3cc(CNS(=O)(=O)c4ccc(C)cc4)nn3)c2c1 71296192 JGKQYKKBGRIUPL-UHFFFAOYSA-N 423.498 2.919 0 1 HFAF CCONc1ncc(Cl)c(C2=CN=C(C(=O)N[C@H](CO)c3cccc(C)c3)C2)n1 87613057 ILJJOSFDWBBLEH-QGZVFWFLSA-N 415.881 2.837 0 1 HFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1)c1ccc(F)cc1 95676217 UXWKWPDPCRHNPI-UFYCRDLUSA-N 406.498 2.551 0 1 HFAF Cc1ccc(C(=O)N(C)C)cc1Nc1ncnc2cnc(NC3CCC(O)CC3)nc12 148253078 CUOSGMGVHHNQLD-UHFFFAOYSA-N 421.505 2.889 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@H](C)O 299877266 GYSOZLOSJOMRSO-FXOYUFBISA-N 416.562 2.933 0 1 HFAF CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)NCc1ccccc1 474609547 QSHDKOQYBLMLQD-UHFFFAOYSA-N 421.519 2.855 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(c1sc(NC(=O)CCC(=O)O)nc1C)[C@@H](C2)C3=O 587452635 RXOYXOWRACWMDD-FKIZINRSSA-N 416.455 2.926 0 1 HFAF CC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@]12c1c(cnn1C)CCN2C 963956837 ZQLKSFCBEUXHCD-RDGATRHJSA-N 414.509 2.904 0 1 HFAF COC(=O)[C@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 1772570961 RIPZTBUHRWUHNC-XSSDXNQZSA-N 407.470 2.979 0 1 HFAF CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCC(=O)OC)c2c[nH]nc2c1 1857578044 AYLMOPXFFHJMMR-UHFFFAOYSA-N 421.450 2.942 0 1 HFAF Cc1ccc2cc(Cn3cc(C(=O)N[C@H]4CCCc5[nH]c(=N)ccc54)nn3)ccc2n1 1857751188 BFOWXSOUPPGYKF-FQEVSTJZSA-N 413.485 2.798 0 1 HFAF CCCC[C@H](C)[C@H](O)[C@H](O)C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@@H](O)C(C)=O 2356343412 NYWGYGGFNSPMLY-PEMUAMTQSA-N 404.588 2.573 0 1 HFAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C[C@]3(OCC)OC(=O)C(C)=C3[C@@H]3OC(=O)[C@H]1[C@@]23C 2356640579 HYRIBJKURUMLHW-YRKCXICESA-N 404.459 2.832 0 1 HFAF CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)o2)cc1 2720263 MDTNSUYILIPXHT-UHFFFAOYSA-N 400.460 2.841 0 3 HFAF Cc1noc(C)c1CN1CCN2C=C(C(=O)N[C@H]3CCc4ccccc43)OC2=NC1=O 205212470 ZTWWFSNLSLNINV-SFHVURJKSA-N 421.457 2.560 0 3 HFAF OC[C@H]1O[C@@H](n2c(Cl)nc3cc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O 5932824 MLXHGDJUQQDYMN-KBUPBQIOSA-N 403.649 2.761 0 1 HFAF COc1cc(C[C@@H]2COC[C@@H]2[C@@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 15271129 COTCWLNCVLHGEY-SIFCLUCFSA-N 420.458 2.671 0 1 HFAF biogenic CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3cccc(C#N)c3)ccc2=O)CC1 25235686 HGIPBHCOTQTBDD-CTNGQTDRSA-N 416.525 2.817 0 1 HFAF biogenic O=C(O)c1ccc(Nc2ncc3nnn(C45C[C@@H]6C[C@@H](CC(O)(C6)C4)C5)c3n2)cc1 29043598 PPRYPAUDEQCBJS-GWEVUABKSA-N 406.446 2.703 0 1 HFAF CS(=O)(=O)c1ccc(/C=C(/C(=O)OCCO[N+](=O)[O-])c2ccc(F)cc2)cc1 29059686 UJPPTJDIXOBGGH-SFQUDFHCSA-N 409.391 2.521 0 1 HFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ncc(C(C)(C)C)o2)CC1 60329599 KDSLZYKVISFOTP-ZWKOTPCHSA-N 421.488 2.937 0 1 HFAF O=C(NC1CCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1 95666965 PHAQUMMGKSKUCK-YADHBBJMSA-N 413.562 2.580 0 1 HFAF COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3CC[C@H]21 103226640 NTVWWGZHLSTRMP-CCFHQSKQSA-N 421.578 2.776 0 1 HFAF CC(C)C[C@@H](O)CNC(=O)c1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 261166294 RZAPNTDIWAPXSQ-GDBMZVCRSA-N 424.505 2.977 0 1 HFAF Cc1c(NC(=O)C2CC2)cc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1 299872060 ZUYKWGRBKBMFSM-UHFFFAOYSA-N 421.544 2.981 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C[C@@H](N)C(=O)O)(c2ccccc2N)N1 587747769 RYCNVAVPNDVVBE-HYSXXQEESA-N 422.298 2.750 0 1 HFAF CCOC(=O)CNc1ncc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587754490 JTJYIZFOCBNMBC-DYZYQPBXSA-N 423.286 2.977 0 1 HFAF O=c1c([C@@H]2c3ccc(F)cc3C[C@H]3CCCN23)c(N2CCOCC2)nc2ccccn12 963114626 VFVDDPSUOCPVQW-GCJKJVERSA-N 420.488 2.780 0 1 HFAF O=C(O)[C@H](Cc1ccccc1)N[C@@H](c1ccco1)c1nnnn1Cc1ccccc1 1857617934 QXAYKNVVOLNTPW-ICSRJNTNSA-N 403.442 2.689 0 1 HFAF COC(=O)c1cn(C[C@@H](C)n2c(=O)c3ccccc3n2Cc2cc(C(C)C)no2)nn1 95568669 SKJUWSQHDHTVTF-CQSZACIVSA-N 424.461 2.602 0 3 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 768480 PXWCFOMFIUCOFP-UDSFYNFBSA-N 422.525 2.989 0 1 HFAF COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(-c3ccccc3)c2=O)cc1 4239122 LLMXXZIHKOCISK-UHFFFAOYSA-N 415.453 2.688 0 1 HFAF O=C1CC[C@@](CCC(=O)N2CCN(c3ccccc3)C(=O)C2)(Cc2ccccc2)N1 12041164 HAAUHRXTSOANCQ-XMMPIXPASA-N 405.498 2.534 0 1 HFAF Nc1ncnc2cc(CN3CCN(Cc4nc5ccc(Cl)cc5o4)CC3=O)ccc12 13439858 RHNOCRDXDQOBDB-UHFFFAOYSA-N 422.876 2.851 0 1 HFAF COc1cc(C[C@@H]2C(=O)OC[C@H]2[C@@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC 17299853 VJZSYTJVILGESJ-MDOVXXIYSA-N 416.426 2.506 0 1 HFAF biogenic CCCCCNC(=O)CC(=O)NC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26494975 KYNYWAMBMSGLAA-HWIFMZGASA-N 408.539 2.794 0 1 HFAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1 43120832 WJJPDKPQZZEXIW-FYYLOGMGSA-N 410.470 2.989 0 1 HFAF CCOC(=O)[C@H]1c2ccccc2CCN1Cc1cc(C(=O)O)c(=O)n2ccccc12 43207351 WOGWDDZYMNKDJP-HXUWFJFHSA-N 406.438 2.660 0 1 HFAF O=C(c1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCCC1 95667155 CXNBEPZRCTXPRA-YADHBBJMSA-N 419.525 2.843 0 1 HFAF COC(=O)[C@@H](CNCCc1ccc(OC)c(OC)c1)Cc1ccc(OC)c(OC)c1 98085009 YVQUKBLGHQHBEU-GOSISDBHSA-N 417.502 2.885 0 1 HFAF NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCc4cccs4)cc3)nc2c1 116021372 VCVIUBABPKYEOX-UHFFFAOYSA-N 412.496 2.869 0 1 HFAF CCC(CC)CN1CC[C@@H](CNC(=O)c2ccc3ccccc3c2)N[C@@H](CCN)C1=O 118686673 JCDGDLIWBJJHQP-GOTSBHOMSA-N 424.589 2.914 0 1 HFAF CCOc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1 138935979 AOMRAAWDEWKSPA-AWEZNQCLSA-N 410.474 2.817 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCn2cccc2)C[C@H]1OC 168678713 OBSQRQKRXUFJSA-AZUAARDMSA-N 420.941 2.642 0 1 HFAF CSc1ccc2c(c1)c(C(=O)O)c(-c1ccccc1)n2C1=NNC(=S)N[C@@H]1N 169346684 NSLKOAWJJRTOGP-INIZCTEOSA-N 411.512 2.653 0 1 HFAF Cc1cc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cccc2n1C1CC1 224408677 QQDGVYAGTLXBFC-DOTOQJQBSA-N 420.521 2.994 0 1 HFAF COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)n(C)c(=O)n2C 299839445 RTAFOJSIAMCXTI-UHFFFAOYSA-N 416.286 2.993 0 1 HFAF O=S(=O)(NCc1nc2cc3c(cc2[nH]1)OCCCO3)c1ccc(F)c(F)c1F 587134096 LQQSKOFQAKVSFH-UHFFFAOYSA-N 413.377 2.620 0 1 HFAF COc1cc2c3c(c1)O[C@@](CO)(c1ccc(I)cc1)[C@@H](C2)C3=O 587428539 PEZXAOYBDCQRAC-KSSFIOAISA-N 422.218 2.935 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)N1 587752018 PQDLKLREQNNSAX-WLRWDXFRSA-O 419.274 2.944 0 1 HFAF C=CC(=O)N[C@H]1CNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn2C1 1772571432 UWFNGLSCUBGPFE-HNNXBMFYSA-N 403.442 2.538 0 1 HFAF CCCCCCN(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)C(=O)CO 1857607257 HFPPAYPHTDOEGL-KOUNCHBCSA-N 415.578 2.897 0 1 HFAF CCc1nnc2n1CCN(C(=O)CSc1ncnc3sc(C)c(Cl)c13)C2 1911578849 RVNBSDDELNEXDX-UHFFFAOYSA-N 408.940 2.942 0 1 HFAF Cn1ccnc1CN1CC[C@](C)(O)[C@@H](NC(=O)C2CCCC2)[C@H]1c1cccs1 2356288342 BBDMFPBISXYYCL-DYXWJJEUSA-N 402.564 2.855 0 1 HFAF O=CNCCCCN(CCCNC(=O)c1ccccc1)C(=O)C=Cc1ccccc1 2356422170 IGTCYLQHMDCGHA-UHFFFAOYSA-N 407.514 2.875 0 1 HFAF O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 8598190 NMHOODMBOSDXKV-AWEZNQCLSA-N 424.454 2.761 0 3 HFAF O=C1N=C(O)C[C@@]12c1ccccc1S(=O)(=O)N2Cc1ccc(Br)cc1 3781557 AGCCOJMKVWUMSW-QGZVFWFLSA-N 421.272 2.736 0 1 HFAF CC(=O)Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 13471730 ORFFEWLQAKDCPU-UHFFFAOYSA-N 402.418 2.517 0 1 HFAF O=C1c2c(c(O)c3nnccc3c2O)C(=O)N1Cc1cccc(Br)c1 13612230 WNUTUWCULFLNKY-UHFFFAOYSA-N 400.188 2.600 0 1 HFAF CS(=O)(=O)c1ccc([C@@H](C[C@H]2CC[C@H](O)C2)C(=O)Nc2cnccn2)cc1Cl 38653354 VBTKTLBFIDYEIU-AEGPPILISA-N 423.922 2.807 0 1 HFAF O=c1[nH]c2cnc(-n3cnc4cc(C(F)(F)F)ccc43)nc2n1C1CCOCC1 49050368 ZPKZKZHOCOFPQU-UHFFFAOYSA-N 404.352 2.829 0 1 HFAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccccc4)c2=O)[C@H](C)CN3)cc1 82210782 WTBSVZOVHYWIRS-OAHLLOKOSA-N 419.485 2.615 0 1 HFAF C/C=C/c1ccc([C@H]2[C@H](CO)N3C(=O)CN(Cc4ccc(C(=O)OC)cc4)C[C@@H]23)cc1 95871381 OIICJFUHGYYGBQ-OHSYXEBDSA-N 420.509 2.677 0 1 HFAF O=C(COc1ccc(Cl)c(Cl)c1)NN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C12CC2 100744846 WCGRVNLSRBIWOI-GREKMHCPSA-N 407.253 2.601 0 1 HFAF N[C@@H](Cc1ccccc1)C(=O)OCCCN1N=C2c3ccccc3CC[C@@H]2CC1=O 103297168 KSNXUDGDOYUXFI-CTNGQTDRSA-N 405.498 2.689 0 1 HFAF CCNC(=O)Nc1cn(-c2nccc(CCO)n2)c2cc(-c3cccnc3)cnc12 653760743 XIUCBZPGIAUMIP-UHFFFAOYSA-N 403.446 2.554 0 1 HFAF Cc1nc2c(N3CCOCC3)nccn2c1NCc1ccc(-c2cncnc2)cc1 1772613279 OOXZOYGQIBRPQL-UHFFFAOYSA-N 401.474 2.943 0 1 HFAF CN(Cc1ccc(OC(F)(F)F)cc1)[C@H]1CC[C@H]2[C@@H](S(C)(=O)=O)C[C@H]1N2C 1911576170 VUZUOMXQVYVTPT-NXOAAHMSSA-N 406.470 2.665 0 1 HFAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2CN[C@H]1CC[C@@H](O)C12CCCC2 2356387455 UANGJHFULMNWGH-HXCNXXLMSA-N 422.569 2.833 0 1 HFAF CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(C)cc3)ccc21 6730525 NBEDLTWMAIPPKH-UHFFFAOYSA-N 414.527 2.774 0 3 HFAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4296231 WDVSBEHOCOVREE-MJGOQNOKSA-N 406.841 2.696 0 1 HFAF NCCCNCCCCNCC1CCN(C(=O)Cc2cccc3ccccc23)CC1 13836731 WRMPFWWLAHPGGR-UHFFFAOYSA-N 410.606 2.929 0 1 HFAF CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(C)C3)c(CC)c2n1 14955559 CXFRDANOUSHETD-UHFFFAOYSA-N 410.478 2.634 0 1 HFAF CN1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)C3CCCCC3)c2=O)CC1 25230915 GZAYZOFPEXKEJS-MJGOQNOKSA-N 412.578 2.880 0 1 HFAF biogenic O=C(O)c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)[C@@H](c1ccccc1)S2 27525676 PSWROMFBXASWNT-LJQANCHMSA-N 411.458 2.901 0 1 HFAF O=Cc1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1 27711546 ZJBQDVPBSVJESO-UHFFFAOYSA-N 416.547 2.805 0 1 HFAF CNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C 58638862 ORJNBGRVTFLPLF-UHFFFAOYSA-N 403.552 2.578 0 1 HFAF in-vitro CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95693227 IMTXHMNNEPVREU-GCKMJXCFSA-N 417.550 2.861 0 1 HFAF CNC[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95833312 XUYFXIIDSZXKSN-JXXFODFXSA-N 417.550 2.645 0 1 HFAF COc1ccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)nc1 116676614 KHYLLRMLNOQZBX-UHFFFAOYSA-N 424.461 2.687 0 1 HFAF NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)/C=C/c1ccccc1C(F)(F)F 147493218 HMPCUALYVXNBHH-BQYQJAHWSA-N 424.397 2.905 0 1 HFAF CCN(CC)C1CCN(C[C@@H](c2ccccc2)N2CCN(CCOC)CC2)CC1 198330955 BWSHIPXBSXIXGQ-DEOSSOPVSA-N 402.627 2.798 0 1 HFAF CC1(C)NC(=O)N(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1=O 205667294 GOSVVVBNBWUGSP-UHFFFAOYSA-N 406.417 2.970 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cnc(Cl)c(N3CCC[C@H](N)C3)n2)n1 216482725 CWVPFBCGDKVIPY-AWEZNQCLSA-N 421.896 2.557 0 1 HFAF CC1=C[C@H]2[C@H]3[C@@H](CC(=O)[C@@]24C(=O)N[C@H](CC(C)C)[C@H]4[C@H]1C)[C@H]1O[C@]3(C)CC[C@@H]1O 238739587 AQZDMONQDXTWHN-SOUNXMBKSA-N 401.547 2.863 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@H](OC=O)C[C@]12O 257609501 WPPUBSWJDJKYDK-CHUKSGADSA-N 418.530 2.756 0 1 HFAF CC(C)[C@@H](NC(=O)C[C@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 299821426 MCGBRPPVNAYOKQ-LYLBAIIYSA-N 424.969 2.698 0 1 HFAF COC(=O)c1ccnc2[nH]c(Cc3csc(NC(=O)c4cccc(O)c4)n3)nc12 587019545 NJFHIOJWJNDUFN-UHFFFAOYSA-N 409.427 2.750 0 1 HFAF O=C1NC(=O)C2(CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)N1 587350632 RXBKLNDTCPFQEC-YTXWROIDSA-N 410.401 2.781 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587789146 CGXBJCDZYLHCOA-APBUJDDRSA-N 423.282 2.771 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587789154 CGXBJCDZYLHCOA-OVWNDWIMSA-N 423.282 2.771 0 1 HFAF CCOC(=O)C[C@@]1(C(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587796994 LLLKNCPELZKOSE-BMLIUANNSA-N 402.260 2.834 0 1 HFAF Cn1cc(-c2ccc(Cc3n[nH]c4ccc(S(=O)(=O)NC5CC5)cc34)cc2)cn1 653742703 WVZGDHXIWUSKHK-UHFFFAOYSA-N 407.499 2.995 0 1 HFAF CCOC(=O)[C@@H](c1nnnn1-c1ccccc1NC(=O)OC(C)(C)C)N1CCCC1 205859566 KEAYPWHRMJBUAD-MRXNPFEDSA-N 416.482 2.709 0 3 HFAF O=C(NCc1cccs1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1 4898739 GCEXAEIQIGRZQJ-UHFFFAOYSA-N 400.851 2.620 0 1 HFAF COc1cc(C[C@@H]2CO[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)ccc1O 14435714 MWGFEKLYOCGIRU-ZOCZFRKYSA-N 404.459 2.965 0 1 HFAF biogenic O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@H](O)C1Cc2ccccc2C1 26987570 FICXRFUBZSZAJC-NCVDGZBYSA-N 400.515 2.878 0 1 HFAF Cc1cccc(C(=O)N[C@H](CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1 27208717 KBQDKMLIIJGYBN-GOSISDBHSA-N 401.507 2.646 0 1 HFAF COc1ccccc1Cc1cn([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2cccc(Cl)c12 66104798 BXJWYEWSTTXTSO-UMSONDCASA-N 403.862 2.506 0 1 HFAF COc1ccc(C2=NO[C@H](c3ccc(C)cc3)[C@H]2S(=O)(=O)CC2=NCCO2)cc1 72116564 SELUZNWKCQOHIK-RTWAWAEBSA-N 414.483 2.691 0 1 HFAF CN(C)C[C@@H](Cc1ccccc1)c1cccc(CNS(=O)(=O)c2cnn(C)c2)c1 114247693 QGGAKKSZEJBICI-OAQYLSRUSA-N 412.559 2.787 0 1 HFAF O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@@H]1CCOc2ccc(F)cc21 144412763 LYPJBHDHVFQWDJ-MRXNPFEDSA-N 400.410 2.811 0 1 HFAF CN(c1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1)[C@H]1CCNC1=O 147122788 VVIYGZUHQXANCI-HNNXBMFYSA-N 419.466 2.902 0 1 HFAF O=C(O)CCC/C=C/C[C@H]1[C@@H](CNC(=O)C(=O)Nc2ccccc2)[C@H]2CC[C@H]1O2 169360626 PTHGQRLRBSEGBU-ZXCOLUKLSA-N 400.475 2.736 0 1 HFAF CCCCCNC(=O)CCNC(=O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169370422 GWAHPQKDTMXRNA-OZOJQQFNSA-N 408.539 2.794 0 1 HFAF CNC(=O)c1cncc(-c2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)c1 219739412 YDLOAUQGKCGPNW-QHCPKHFHSA-N 417.509 2.906 0 1 HFAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccnc3)cc2[nH]1 226074830 FSSSSCMWCSNADZ-JOCHJYFZSA-N 415.409 2.990 0 1 HFAF CC(C)=CCC/C(C)=C\CCCn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1 231364935 IGIUCUCCIXTMSG-ZSOIEALJSA-N 421.371 2.975 0 1 HFAF CN1CCCN(c2nc3ccoc3c(=NC3CCN(Cc4ccccc4)CC3)[nH]2)CC1 473121214 GHQXRMUOCZKOBY-UHFFFAOYSA-N 420.561 2.863 0 1 HFAF CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3C2=O)CC(=O)c2cc(C)cc(N)c2O1 587391814 OQDLDFVLTSPDQM-QHCPKHFHSA-N 422.437 2.531 0 1 HFAF CC(C)[C@]1(CS(=O)(=O)N(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609954 WOVNNVCDAAVSDB-XLIONFOSSA-N 405.472 2.640 0 1 HFAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CNC(=O)CO)cc21 1857585224 KHHIHBYHDBUFTC-UHFFFAOYSA-N 415.493 2.949 0 1 HFAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]2[C@H]1C 2356319689 XYIVJYVJZFZWEX-CQFFKVDRSA-N 401.551 2.662 0 1 HFAF CC1=C[C@H](CNC(=O)c2cccnc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356322513 LTVQDOVYMQVRDS-BHDDXSALSA-N 412.578 2.830 0 1 HFAF CC(=O)O[C@]12CC=C(C)[C@H](O)C[C@@]13CC[C@H]2[C@@](C)(C=CC=C(C)C(=O)O)OC3=O 2356434121 GFNSUMXEBWZIRI-IUGIXFBWSA-N 404.459 2.688 0 1 HFAF COc1ccc(CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2F)cc1OC 201486549 BECIBNHJQPPQAM-UHFFFAOYSA-N 420.456 2.957 0 3 HFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCN2CCOCC2)cc1 4049091 WUBPSEMCKHGRQZ-GGAORHGYSA-N 423.513 2.626 0 1 HFAF C[C@@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1cccc(Cl)c1 4764087 JBDYTQAKOZTYJP-KCXAZCMYSA-N 404.850 2.552 0 1 HFAF C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cc[nH]n2)cc1 43011870 YHCUSMSGRLBFDU-INIZCTEOSA-N 402.454 2.633 0 1 HFAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COCC5)CC3)cc21 64541038 JTHIHYSTZWMMQN-UHFFFAOYSA-N 421.541 2.984 0 1 HFAF Cn1ncc2c1N(Cc1ccccc1Cl)S(=O)(=O)N(Cc1ccccc1)C2=O 96938767 JHSHMVQRDINTSH-UHFFFAOYSA-N 416.890 2.981 0 1 HFAF COc1cc(OC)nc(Oc2ccc(I)cc2C(=O)O)n1 103190550 OCUAIIAOPFARKZ-UHFFFAOYSA-N 402.144 2.589 0 1 HFAF C[C@@]1(c2cc(NC(=O)c3ccc(OCCO)cn3)ccc2F)CCSC(N)=N1 147744406 HZLSLHLRACBAAN-IBGZPJMESA-N 404.467 2.511 0 1 HFAF C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)c2ccc(O)cc2)CC(=O)O1 169371956 CWDPXIRMHATEAZ-XENAVHRFSA-N 422.543 2.678 0 1 HFAF Cc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cnn4ccccc34)c(=O)n(C)n2)nc1 218365114 WYGZATZPVNXWBA-AEFFLSMTSA-N 416.485 2.926 0 1 HFAF O=S(=O)(c1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1)N1CCOCC1 587163939 VOTWRXAIEOVVKK-DLBZAZTESA-N 401.463 2.994 0 1 HFAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4cccnc4N)[nH]c3c2)cc1 587253399 GPFCMHCMLIWHLB-UHFFFAOYSA-N 409.471 2.940 0 1 HFAF O=C1C=CC(=O)N1CCCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657549 ZLBSGABWSZTIJW-UHFFFAOYSA-N 423.375 2.687 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C[C@@H](N)C(=O)O)(c2ccccc2N)N1 587747768 RYCNVAVPNDVVBE-FUVFPRGESA-N 422.298 2.750 0 1 HFAF O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@@H](NCc1cncnc1)CC3 1772614084 CMMCOHRPPQMOEI-KRWDZBQOSA-N 403.511 2.943 0 1 HFAF O=C(C[C@H]1COCCN1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2 1857574952 UCZPUZYBCUMFFV-LBPRGKRZSA-N 414.556 2.988 0 1 HFAF O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)c2ccccc12 1857595018 COZDKQNJDUPHIX-NRFANRHFSA-N 410.420 2.975 0 1 HFAF NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NNC3CC3)cc2)c1N 28703901 JNAMQZFFAKBSSX-UHFFFAOYSA-N 422.510 2.647 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)N(C)C[C@@H]1CN(Cc2ccccc2)CCO1 29209599 RISSSHCLJOOXJS-MRXNPFEDSA-N 403.910 2.904 0 1 HFAF C[C@H](OC(=O)CCCC(=O)O)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 29546815 PUQVDXJCBVMTNB-HNNXBMFYSA-N 410.426 2.626 0 1 HFAF O=C1CNC(=O)N1CCN1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 29558269 WLXLYOASLYSUJJ-XLIONFOSSA-N 412.440 2.826 0 1 HFAF Cc1ccc(C(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)cc1 66105064 RJGZGYBLGZGBNT-UHFFFAOYSA-N 416.489 2.775 0 1 HFAF COc1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72176192 WYEUCFQIAXBUFC-NEWSRXKRSA-N 420.469 2.732 0 1 HFAF O=C(Nc1cnn(Cc2ccccn2)c1)c1ccc2cc3n(c2c1)CCCNC3=O 73224363 RXYDOJKKUXRPAA-UHFFFAOYSA-N 400.442 2.667 0 1 HFAF CC(C)C[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O 101573327 CRYHGIJUIUAFOW-GLYQVZKVSA-N 414.465 2.603 0 1 HFAF Cc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1 112931480 XLVLZQZUUOKWBV-UHFFFAOYSA-N 423.494 2.607 0 1 HFAF CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1C(=O)N1CCN2CCC[C@H]2C1 148853869 ASHZMTUTCRDWSP-INIZCTEOSA-N 408.506 2.613 0 1 HFAF Cc1cccc([C@H](CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1 169701515 VPQNTXFFSYPIID-NRFANRHFSA-N 406.486 2.786 0 1 HFAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(I)cnc2[nH]1 587223318 BRUWFLMBBHQTKM-SNVBAGLBSA-N 422.226 2.646 0 1 HFAF CCOC(=O)c1cn(C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nn1 587582416 PLPAZUJENSQPMQ-DYESRHJHSA-N 409.398 2.581 0 1 HFAF COC(=O)C(=O)c1c(-c2cn(C)nc2C)[nH]c2c1c(Br)cc1n[nH]cc12 587623201 NUPIZAUSEBNGDS-UHFFFAOYSA-N 416.235 2.871 0 1 HFAF Cc1[nH]c2cc(Cl)c(F)cc2c1CCCN1C(=O)[C@@H]2[C@H](N=CN2C)N(C)C1=O 587631708 JFHJXXCICKJZQY-DLBZAZTESA-N 405.861 2.764 0 1 HFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCCCN1C(=O)CN(C)C1=O 587871658 AYFCKWDWGYLIAE-UHFFFAOYSA-N 402.426 2.792 0 1 HFAF CCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)NCCN2CCCC2)n3C)cc1 653844319 RQMHEIBGIMINQX-UHFFFAOYSA-N 420.517 2.809 0 1 HFAF CC[C@@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@H]([C@@H]4C[C@@H](C)C(=O)O4)N2CCCC[C@@]13O 2356336723 QQZUFGGTELUCTG-UAMWIWBSSA-N 423.550 2.638 0 1 HFAF CC1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)C2)CC1 64070899 TYMQWKRHLNQQEV-INIZCTEOSA-N 401.532 2.842 0 3 HFAF CC(=O)Nc1cccc(-c2ccc3c(c2)COCC(=O)N3CCN2CCOCC2)c1 205221172 YMMPZYBSVGVWDN-UHFFFAOYSA-N 409.486 2.507 0 3 HFAF CC(C)c1ccc(N2C(=O)N[C@H]3CCN(C(=O)COc4ccccc4)[C@@H]3C2=O)cc1 25410539 JALWDCBKSUPKSF-FPOVZHCZSA-N 407.470 2.915 0 1 HFAF biogenic O=C(N[C@@H]1CCCc2ccccc21)n1c(=O)n(CCN2CCOCC2)c2ccccc21 40972306 CFGJKAVEAIUNHS-HXUWFJFHSA-N 420.513 2.771 0 1 HFAF COc1ccc(NC(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3C(=O)C2CC2)cc1 95893288 ATTYWCPBABHBMG-HKBOAZHASA-N 407.470 2.813 0 1 HFAF C[C@H]1C[C@H](C)CN(C(=O)C2CCC(C/N=c3/c(N4CCCCC4)c(O)c3=O)CC2)C1 101895483 CLQULKUUUOZBFF-BKLFDAQMSA-N 415.578 2.830 0 1 HFAF CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc([N+](=O)[O-])c3)ncn2)c1 118529705 VGQHMTSLJFXLBO-UHFFFAOYSA-N 400.420 2.780 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(Br)cn1 221679559 PUDVPUCKGIGHBC-OPQQBVKSSA-N 408.256 2.513 0 1 HFAF COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 261184020 WVCHGRAYLHEGAY-IYARVYRRSA-N 400.523 2.661 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc4c(cc3[nH]2)OCCCO4)cc1 586931794 KITRPRDKCBUBLE-UHFFFAOYSA-N 403.460 2.554 0 1 HFAF COC(=O)CC1(CC(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347518 FBFIFWIEUJLMNU-LJQANCHMSA-N 402.374 2.755 0 1 HFAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587414691 UYJREOALBZMCAC-BTYIYWSLSA-N 414.483 2.564 0 1 HFAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587970944 PCXGKUKIRRALRJ-RNLVFQAGSA-N 409.114 2.723 0 1 HFAF Nc1c2c(nc3c1[C@@H](c1cccc(O)c1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2 1857647228 WHAINPZSBJNYNQ-OAQYLSRUSA-N 412.449 2.665 0 1 HFAF CC(=O)O[C@]12CC=C(C)[C@H](O)C[C@@]13CC[C@H]2[C@](C)(C=CC=C(C)C(=O)O)OC3=O 2356434119 GFNSUMXEBWZIRI-CYOIZWBSSA-N 404.459 2.688 0 1 HFAF C[C@]12C[C@H](c3ccc(N)cc3)C=C[C@]1(O)Cc1c(cc3oc(CO)cc(=O)c3c1O)O2 2356487037 MLKADBROPISOIG-HMCSHOMXSA-N 421.449 2.742 0 1 HFAF C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1Cc1ccc(F)cc1 199213581 LRHKRHZKCPPQJN-NRFANRHFSA-N 409.421 2.610 0 3 HFAF COc1ccc(OC)c(CN2C(=O)CSC[C@@]2(C)c2nnnn2C2CCCC2)c1 203465365 JTGLDOBEMDTYBS-FQEVSTJZSA-N 417.535 2.796 0 3 HFAF O=C(Nc1cccc(O)c1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 3838689 ZSWRCSRZOMQCKT-KLHJMIIUSA-N 419.485 2.705 0 1 HFAF biogenic C[C@@H]1Nc2nc(N(C)C)[nH]c(=O)c2N(C(=O)C2=CN(Cc3ccccc3)CCC2)[C@H]1C 5127649 HMPXAHGQLWEYCV-HOTGVXAUSA-N 422.533 2.551 0 1 HFAF CN(Cc1ccccc1)C(=O)N1Cc2ncn(Cc3ccccc3)c2C[C@H]1C(=O)O 13446610 YYOWGGJEASOOEN-NRFANRHFSA-N 404.470 2.995 0 1 HFAF CCC[C@@H]1CCC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C1 49035323 QERFVSMMOJIQCG-GFCCVEGCSA-N 400.435 2.825 0 1 HFAF CNc1nc(C2CC2)c(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)s1 95601524 ASUFRYKYWHJUIO-UHFFFAOYSA-N 402.505 2.910 0 1 HFAF OC[C@H]1[C@@H](c2ccc(Br)cc2)[C@H]2CN(Cc3cncnc3)CCCCN21 100129281 UPXDKMNVCVERLO-AABGKKOBSA-N 417.351 2.664 0 1 HFAF O=C1c2c(Br)sc(Br)c2[C@@H](NC(=O)C(F)(F)F)[C@@H]1O 102951162 NTDRHDWPJJMJNF-WUJLRWPWSA-N 423.004 2.550 0 1 HFAF COC1CCC2(CC1)Oc1ccc(-c3cccc(C#N)c3)cc1[C@]21N=C(N)N(C)C1=O 141596914 FJNLREUKOCHQPM-FXLJNVFASA-N 416.481 2.927 0 1 HFAF COCCCC[C@@]12[C@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169325954 JUBNREDNCJVLEE-RTIPSODPSA-N 417.502 2.716 0 1 HFAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@H]1c1cccc(OCc2nonc2C)c1 169715889 HKISFMGXOIVCQX-IEBWSBKVSA-N 413.430 2.751 0 1 HFAF O=S(=O)(c1cn([C@@H]2CCCNC2)c2ncccc12)[C@@H]1C(Cl)=N[C@@H]2SC=CN21 169720148 YWSGCZJPNJQWOG-LQAWEQHXSA-N 423.951 2.515 0 1 HFAF CCOC(=O)c1cnn(-c2ccc(-c3nc4ncnc(N)c4[nH]3)cc2)c1C(F)(F)F 587115535 ZJXPMMIUALGQBZ-UHFFFAOYSA-N 417.351 2.983 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2c(C)nn(C)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587516287 RKLOLAYUPRNEPP-HSZRJFAPSA-N 410.470 2.909 0 1 HFAF Cc1cccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)n1 1857545765 QIQFQMYZGDFMMC-UHFFFAOYSA-N 406.515 2.985 0 1 HFAF COc1ccc2c(Nc3ccc(NC(=O)CN4CCN(C)CC4)cc3)cc(=O)oc2c1 1857616124 CHJVJAPFUAJLJV-UHFFFAOYSA-N 422.485 2.731 0 1 HFAF CC(C)(C)CC(=O)N1CC[C@@H]2CC(=O)N([C@H](Cc3ccccc3)C(N)=O)CC[C@H]2C1 2356817270 DJFCUXNCIMKCHL-HSALFYBXSA-N 413.562 2.606 0 1 HFAF C[C@@H]1[C@@H]2[C@H](C[C@]34[C@H]([C@](C)(O)CO)C[C@H](O)[C@]3(C)[C@H]24)[C@]23CC[C@](C)(O)[C@@H]2CC[C@@]13C 2356833675 KIMRNGSVPSLPMD-SKWSBSFTSA-N 404.591 2.966 0 1 HFAF C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1ccccc1F 95600780 KTFGNOQKGMSSLV-QFIPXVFZSA-N 423.448 2.653 0 3 HFAF CC1CCN(Cc2nnnn2CCCC(=O)N2CCCC[C@@H]2c2ccccn2)CC1 12302780 LVGXJLOYVMPZPX-HXUWFJFHSA-N 411.554 2.834 0 1 HFAF COCc1ccc(COC(C)=O)c2c1C(=O)[C@H](OC(C)=O)[C@H](C(C)(C)OC(C)=O)C2 15151113 FJOPARPZJSUZSY-WIYYLYMNSA-N 420.458 2.525 0 1 HFAF biogenic COc1ccc2c(c1)C=C([N+](=O)[O-])[C@H]([C@@H]1OC(C)(C)O[C@@H]1[C@@H]1COC(C)(C)O1)O2 17176483 XCSPWLQVNNIZQE-MLHJIOFPSA-N 407.419 2.745 0 1 HFAF CC1=C(C(=O)O[C@@H](C)CO[N+](=O)[O-])[C@@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26578304 RTJPXVZBHNNZJP-XHDPSFHLSA-N 418.362 2.717 0 1 HFAF CCSCC[C@@H](N)[C@H](O)C(=O)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1 26940991 ZPHLUYSEVZMFLR-MOPGFXCFSA-N 417.531 2.717 0 1 HFAF O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2F)CC1 42891800 FNATWKRSEOYFQM-UHFFFAOYSA-N 404.507 2.746 0 1 HFAF CCC(=O)c1c(Cl)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 49109334 UEJWSLXOWXHOTA-MEWXFMAXSA-N 408.665 2.806 0 1 HFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CC1CCCC1 95866798 DLAFDNIMMFQAGC-LGKPFJOYSA-N 422.525 2.842 0 1 HFAF O=C(NCc1noc(-c2nn(CCn3ccnc3)c3ccccc23)n1)c1ccccc1 117047865 PYIJFQHNPPKBFX-UHFFFAOYSA-N 413.441 2.913 0 1 HFAF C#CCN(Cc1ccc(F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140390815 FNWCZZBUVDRQIM-NRFANRHFSA-N 400.404 2.719 0 1 HFAF C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)[C@H](O)/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1 145890703 NRAXHZVAYZPXKQ-SQZKRGSRSA-N 418.530 2.663 0 1 HFAF CN1CC[C@@H](CNC(=O)c2ccc(NC(=O)N3Cc4ccc(C#N)cc4C3)cc2)C1 167290800 AXJINNFSLZUNFW-KRWDZBQOSA-N 403.486 2.787 0 1 HFAF CC1(C)OC[C@@]2(O1)[C@@H](O)[C@H](OC(=O)c1ccccc1)C=C[C@H]2OC(=O)c1ccccc1 238765119 GUXOSGKSWVTZQO-FDGPYGQJSA-N 424.449 2.890 0 1 HFAF CC1=C(C(N)=O)[C@@H](c2ccc(C(=O)O)cc2)N2NC(SCc3ccccc3)=NC2=N1 473135283 GZINRJOEIYRNRY-QGZVFWFLSA-N 421.482 2.664 0 1 HFAF Cc1c[nH]c(=N[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2cccc(F)c2-c2ncccn2)cn1 473179296 CQQJGVKIPSBGSA-FHLIZLRMSA-N 404.449 2.661 0 1 HFAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@@H]1O 587350550 GYBXTWPPZTZXFL-BPUDTRNYSA-N 418.376 2.912 0 1 HFAF NC(=O)c1c(O)ncc2c1CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582020 YISOHSIURRUQEL-FDDCHVKYSA-N 418.405 2.785 0 1 HFAF CS(=O)(=O)C[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606256 GQNMFYHKIBHJEH-NQIIRXRSSA-N 411.435 2.689 0 1 HFAF O=C(c1cccc(-n2cnnn2)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660219 DEMRQXAPAWONSG-UHFFFAOYSA-N 412.384 2.867 0 1 HFAF CCC12CN3CCN(CC(C3)[C@]13N[C@H](C)Cc1ccc(F)c(Br)c13)C2 587792552 OTRUSCXDAULZMJ-YRNYCIQDSA-N 408.359 2.975 0 1 HFAF CC[C@]1(C)CC(=O)N(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O 653730421 CAHFQENJPDCRIF-LJQANCHMSA-N 412.317 2.817 0 1 HFAF CCOC(=O)Cn1nc(C)c([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1C 962720536 ZVVDVUMFKXCSTQ-CRAIPNDOSA-N 409.408 2.798 0 1 HFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1 1260475936 QVKHAJMSUHKREQ-UHFFFAOYSA-N 411.530 2.732 0 1 HFAF O=c1c(CO)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1 1772638634 WQPSZKXYGQWUGX-UHFFFAOYSA-N 420.517 2.552 0 1 HFAF COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O 1857613449 REIUSODTVBSVPQ-IOSSYPJHSA-N 400.427 2.760 0 1 HFAF COc1cc(C=C2C(=O)OC[C@H]2[C@@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC 2356571165 KLWQXAUGGZISMO-QRWLVFNGSA-N 414.410 2.731 0 1 HFAF O=C(NCCN1CCOCC1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 768059 CPKJPZNRGYHMFV-HKUYNNGSSA-N 419.934 2.942 0 1 HFAF COc1ccc(N2C(=O)CC[C@H](C(=O)NCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 4757183 JPOALKJLBLRIIU-UNMCSNQZSA-N 413.493 2.996 0 1 HFAF CCCCS(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(C)csc23)CC1 29127031 YTWQKHQJTROKAZ-HNNXBMFYSA-N 411.597 2.548 0 1 HFAF CC(C)CN(CCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O 29128156 SOQUXQODIUOSQE-SFHVURJKSA-N 422.418 2.681 0 1 HFAF CC(=O)Nc1cccc(Nc2ncnc(N3CCN(C(=O)c4ccccc4)CC3)n2)c1 72107694 BKYMGPJHTCDMHJ-UHFFFAOYSA-N 417.473 2.536 0 1 HFAF CCCS(=O)(=O)Nc1cccc(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F 72181121 PJDFDKBZMQAITI-UHFFFAOYSA-N 407.427 2.510 0 1 HFAF Nc1ccccc1NC(=O)CCCNCC(=O)Nc1ccc(Br)cc1 84669651 VVYXOCVBGKNMAJ-UHFFFAOYSA-N 405.296 2.978 0 1 HFAF O=C1c2ccccc2C(=O)N1C[C@@H](CO)N1CCC(c2noc3cc(F)ccc23)CC1 89455466 BONUULCCSWZFOA-INIZCTEOSA-N 423.444 2.803 0 1 HFAF O=C(O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1 95900882 BVUMLAQBIXIYMI-LBLLVPRASA-N 404.463 2.610 0 1 HFAF C[S@@](=O)c1ccc(-c2c(-c3ccc([S@](C)=O)cc3)nc3n2CC[S@]3=O)cc1 100765014 DSORYYVYFDTNKN-PVHODMMVSA-N 418.565 2.813 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](NCCO)[C@@H]2C)OCO4)cc(OC)c1OC 105521047 CHLPTPUGQIRMDQ-HBMPAYLNSA-N 417.458 2.510 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Oc4cccc(Cl)c4)nc23)N1 117833401 NEUNGLKFGZTDAL-NSIKDUERSA-N 410.821 2.930 0 1 HFAF Cc1cccc(C(=O)N[C@]2(C(=O)O)Cc3ccc(C(=O)O)cc3C2)c1OC1CCC1 168154801 CIWMJTYZCKJKOS-HSZRJFAPSA-N 409.438 2.977 0 1 HFAF O=C1COc2cc(Br)ccc2N1CCc1nc2cnc(Cl)[nH]c-2n1 587000095 LYZIQXGUKIJVSN-UHFFFAOYSA-N 408.643 2.689 0 1 HFAF COC(=O)c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2n1 587187397 GHYDRCHMMJAQGG-UHFFFAOYSA-N 419.182 2.664 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(F)c(F)c3[nH]2)c1 587229931 DMFZTZPETAREMX-UHFFFAOYSA-N 402.401 2.789 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](CN1C(=O)c3ccccc3C1=O)(C(=O)OC)CC2=O 587476033 OEADWOIOQRQZQX-QHCPKHFHSA-N 423.421 2.518 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2NC(=O)C=C(C(F)(F)F)N2)N1 587718538 IRWXEHLDHUEROD-CVUUYDKKSA-N 408.193 2.655 0 1 HFAF Cc1c(S(C)(=O)=O)nn2c(Nc3cc(Cl)cc(Cl)c3)c(C(N)=O)cnc12 653785962 XRANLWSKRMTSJB-UHFFFAOYSA-N 414.274 2.591 0 1 HFAF COc1cc2c(cc1OC)[C@@]1(C(=O)N(CCC(=O)O)c3ccccc31)N(C)[C@H](C)C2 962620402 HIKQMWMGFSXKJP-FATZIPQQSA-N 410.470 2.645 0 1 HFAF Cn1ccnc1[C@@]1(c2cccnc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962952642 IFTWKUWRFDNADL-KUHUBIRLSA-N 404.804 2.638 0 1 HFAF C[C@@H](N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1)C(=O)Nc1ccc2c(c1)CCC2=O 1911575325 QZEBWVIHGSYKAV-GFCCVEGCSA-N 420.473 2.637 0 1 HFAF CCN(CC(=O)O)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1 836855 SKMDRSRJVKAQIZ-WYMLVPIESA-N 409.442 2.526 0 1 HFAF C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)[C@@H]1C 5068266 DTQUCTWURJPBAS-KQTLUZQSSA-N 422.576 2.785 0 1 HFAF Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@@H](O)CNC(C)(C)C 13555959 CUZLGKFLNHHSCB-FQEVSTJZSA-N 407.514 2.927 0 1 HFAF CCCN(Cc1ccc(C(=O)NC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 26638993 YLTFDEFIVCEZNR-UHFFFAOYSA-N 406.504 2.664 0 1 HFAF C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2C[C@@H](O)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C 43562070 NJULGUREPHOGBR-RGIDNKBKSA-N 420.590 2.986 0 1 HFAF CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2ccncc2)C(=O)O)cc1 66073904 KNENVHCTQVDTLU-SFHVURJKSA-N 407.430 2.707 0 1 HFAF O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccc(OC(F)F)cc2)n1 146997827 GNSVFQNDGIQGFV-GOSISDBHSA-N 415.400 2.782 0 1 HFAF O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccn(CC(F)(F)F)c(=O)c1O 205149595 HOQBIGXCMYBDET-UHFFFAOYSA-N 413.371 2.654 0 1 HFAF O=C(CCc1nc2cc(C(=O)O)c(F)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024327 VQIVVNVJOGVGAA-UHFFFAOYSA-N 412.406 2.885 0 1 HFAF CCN1C(=O)C[C@@H](c2nc3ccc(S(N)(=O)=O)cc3[nH]2)[C@@H]1c1ccccc1Cl 587062135 UKDUBOQDSSSTSL-ACJLOTCBSA-N 418.906 2.941 0 1 HFAF CCOC(=O)C[C@]1(c2cncn2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577052 LRFBOZUZNBXDFJ-DENIHFKCSA-N 408.410 2.936 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc3c(cc12)OCCO3 587597509 UWXSMXOASMZYRT-XXBNENTESA-N 417.373 2.973 0 1 HFAF O=C(O)C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O 1857596846 BHHDOKVEJNGVDJ-NRFANRHFSA-N 408.498 2.970 0 1 HFAF COc1cc([C@@H]2OC[C@H]3[C@@H]2C(=O)O[C@H]3c2cc(OC)c(O)c(OC)c2)ccc1O 2356431199 GVZDMHMTKCLEIO-BRUFTZQQSA-N 402.399 2.725 0 1 HFAF CC[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](C=CC=CC=Cc3oc(=O)cc(OC)c3C)O[C@@]1(C)[C@@H]2O 2356734847 ZPRKRBDMVCYLBR-WEVRBODBSA-N 418.486 2.529 0 1 HFAF CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1 36388132 SAJBDFOARPORKI-UHFFFAOYSA-N 403.486 2.644 0 3 HFAF O=C(Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)NCCCc1ccccc1 36389457 HZLDFDOJKYDRRN-UHFFFAOYSA-N 420.469 2.741 0 3 HFAF O=C(NCC1CC1)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O 61948780 WFTCVOVXHKTPOK-UHFFFAOYSA-N 410.495 2.804 0 3 HFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccccn2)C[C@H]1C 6140632 ZKBGOBDREZKAGY-LLVKDONJSA-N 424.320 2.620 0 1 HFAF Nc1ncc(Cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1 13532484 LXOVGKBHKVGVOF-UHFFFAOYSA-N 417.469 2.687 0 1 HFAF O=C(C[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 13739779 OMPMHFFDPYKGFN-CYBMUJFWSA-N 400.232 2.578 0 1 HFAF COc1cc(O)c(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c(OC)c1OC 34173207 RRYQZGLVFCZNGY-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic O=S(=O)(c1ccc(O)cc1)N(C[C@](O)(c1ccccc1)C(F)(F)F)C1CC1 72125891 ZOLOAWKFEBAUGC-KRWDZBQOSA-N 401.406 2.995 0 1 HFAF Cc1oncc1NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(N2CCN(C)CC2)cc1 82061654 YFTYLTWEYGCKLH-IBGZPJMESA-N 413.522 2.518 0 1 HFAF CC(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](c1ccccc1)CN2 82209809 UYTPFMJNLMVJOT-IBGZPJMESA-N 405.502 2.926 0 1 HFAF Cc1cc(OC(=O)C(C)(C)CC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1 95555575 WSWNRDWOVYEYIJ-HNNXBMFYSA-N 422.394 2.678 0 1 HFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95703265 DIIVGMLIUBILTK-YRNRMSPPSA-N 415.534 2.737 0 1 HFAF COC(=O)c1c(C)c(C)c(OC(=O)c2cc(C=O)c(O)c(C=O)c2C)c(C)c1O 238752336 LKXBJYAUOQNMBC-UHFFFAOYSA-N 400.383 2.962 0 1 HFAF COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@@]314 473114320 MSSJSKXBOBHMMV-HVHOJJEHSA-N 405.494 2.661 0 1 HFAF CCCS(=O)(=O)N1CCC(c2nc3c(C)c(Br)cnc3[nH]2)CC1 586952770 NFQKWNZYVJBMMS-UHFFFAOYSA-N 401.330 2.948 0 1 HFAF COc1ccc(Cc2nc3cc(C)cc(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956513 CATSWBWENQTFQL-UHFFFAOYSA-N 419.478 2.631 0 1 HFAF NC(=O)CN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Cl)ccc21 587500637 MRTWXUAEMZGIJQ-JOCHJYFZSA-N 410.857 2.911 0 1 HFAF NC(=O)C[C@]1(C(=O)O)CCCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587575835 DQFCDOJYWTVQBY-VOQZNFBZSA-N 411.410 2.613 0 1 HFAF CCOC(=O)[C@@]1(c2cnc(OC)nc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587773875 KQOJGTUZCHBTFT-YPMLDQLKSA-N 424.270 2.728 0 1 HFAF CN1C(=O)[C@@]2(N[C@H]1N)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1 1772624814 TWHWYAHQBVYGMP-NOZRDPDXSA-N 419.525 2.685 0 1 HFAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381343 RYBMVIVSXVHFNX-MDNKFWRPSA-N 414.502 2.603 0 1 HFAF C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2noc(-c3ccccc3)n2)c1 13558175 YUOKJCWKJADVQY-GXDHUFHOSA-N 406.398 2.862 0 1 HFAF COC(=O)[C@@H]1C[C@H](OC=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 13607518 DDNVUDRWHBFBKO-VOVNARLJSA-N 418.442 2.610 0 1 HFAF Cc1cc(C)n(-c2cc(NC(=O)CN3CCCOCC3)nc(-c3ccc(C)o3)n2)n1 14975548 MJCNLEGNWBNHCX-UHFFFAOYSA-N 410.478 2.508 0 1 HFAF COCCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc23)CC1 20564298 TWJAQBGVSNDSHZ-UHFFFAOYSA-N 422.533 2.720 0 1 HFAF CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCNCC3)n2)cc1 43019531 HUOIGBUQFVXFSV-UHFFFAOYSA-N 400.426 2.730 0 1 HFAF CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2C1 58592607 ZXEQISNRIFKVAM-IBGZPJMESA-N 408.545 2.520 0 1 HFAF O=C1CC(=O)[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1 72118355 HOVQMBSPXMVMFY-INIZCTEOSA-N 405.903 2.952 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccccc1 82134119 CAUVBKKZBJSTFH-UHFFFAOYSA-N 417.513 2.973 0 1 HFAF Cc1ccc(-c2ccc3c(c2)N(C2=N[C@H]4CC(C)(C)NC(=O)[C@@H]4S2)CCO3)nn1 95565926 RGSCJPIQAMHZGL-MAUKXSAKSA-N 409.515 2.789 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95689684 YNEIZQUEDXPWMX-WCJKSRRJSA-N 417.550 2.861 0 1 HFAF O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2cc(C(F)(F)F)c1cn2 103260908 QPXAVWXAYAYZMU-PYKQWIPUSA-N 422.359 2.854 0 1 HFAF COc1ccccc1CN1C(=O)c2ccccc2[C@]1(O)c1ccc2c(c1)NC(=O)CO2 116253608 OGZILHKYGPBSCN-XMMPIXPASA-N 416.433 2.876 0 1 HFAF O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COC3CCCC3)ccc1-2 142887233 YJRYAOMRRMQDAV-IBGZPJMESA-N 412.486 2.720 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3CSCN3C(=O)OC(C)(C)C)[nH]c2c1 587038914 CFAVCYYPZGWCNV-AWEZNQCLSA-N 412.537 2.796 0 1 HFAF CC(C)(C)OC(=O)N(Cc1nc2nc(Br)c[nH]c-2n1)C[C@@H]1CCCO1 587196880 XZUOEUJIBJYNEO-JTQLQIEISA-N 412.288 2.983 0 1 HFAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2c(O)nc(O)nc2[nH]1 587231243 OHROQOQTKFGMOJ-UHFFFAOYSA-N 406.402 2.653 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(c1cccc(N4C[C@H](C(=O)O)CC4=O)c1)[C@@H](C2)C3=O 587435239 DUVUFKDONMMVIS-GJKYVBSNSA-N 407.422 2.796 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1cnccn1)CC2 587579987 AUQLHABFVWDYMN-LJQANCHMSA-N 417.421 2.819 0 1 HFAF CSc1ncc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(N)n1 963139568 HKFYMSVUSXXECQ-GHMZBOCLSA-N 423.520 2.573 0 1 HFAF CSc1ccccc1[C@]1(C2CC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963225534 VFLOBIARWPOQTH-PNLZDCPESA-N 408.527 2.543 0 1 HFAF COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c([C@@H](O)C3CC3)sc21 1857558345 UOUHNBIDBBJEIW-SFHVURJKSA-N 414.527 2.866 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(C)c3)sc2n1 1857600889 JUJRHTDJKSEFFH-UHFFFAOYSA-N 409.559 2.877 0 1 HFAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2c(-c3ccccc3)noc2C)cc1 2356286521 CFZRPAUGHWDONT-MOXQZVSFSA-N 408.454 2.666 0 1 HFAF Cc1ccc(S(=O)(=O)N2C[C@@H](F)[C@H](OCc3nc4ccccc4n3C)C2)cc1 2356321447 NWENTIMDVUFLFI-VQIMIIECSA-N 403.479 2.810 0 1 HFAF COCC(=O)N1CCC(Oc2ccc(C(=O)N(C)[C@H](C)c3ccon3)cc2)CC1 12475045 RBLLDQKTGBLNIZ-OAHLLOKOSA-N 401.463 2.524 0 3 HFAF COCCNC(=S)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccccc1Br 199734366 DAKLBJRZYARYPO-RCBQFDQVSA-N 414.369 2.579 0 3 HFAF COc1ccc(-c2ccc3c(c2)COCC(=O)N3CCN2CCOCC2)cc1OC 205207220 UCIWWFABCORWOH-UHFFFAOYSA-N 412.486 2.566 0 3 HFAF COc1ccc(CN[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 768216 QYFYKVWPUKESFM-OAQYLSRUSA-N 423.513 2.789 0 1 HFAF CNC[C@]1(C)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 3644556 WVNPJTBSXXFWIJ-NRFANRHFSA-N 403.454 2.618 0 1 HFAF CCCCNC(=O)CC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 25965059 WHHCTUBWMPZDGY-UHFFFAOYSA-N 401.511 2.752 0 1 HFAF O=C(O)/C=C/C/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccc(Cl)cc1 28477401 PFJDYGLZZSJLIJ-QEJSVAOGSA-N 422.905 2.971 0 1 HFAF NC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)[nH]c2c1 34451112 SGWNNHTZNZQQID-UHFFFAOYSA-N 406.467 2.807 0 1 HFAF CN1CCN(C(=O)c2cccc3nc(CN(C)[C@@H]4CCCc5cccnc54)[nH]c23)CC1 45289778 HNEQUZWLILAGMA-HXUWFJFHSA-N 418.545 2.855 0 1 HFAF Cc1ccc(S(=O)(=O)N2CCS[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1 66258887 KSPSGHSDAXXKGA-UNFCHNTOSA-N 420.600 3.000 0 1 HFAF O=C(N1CCCN(C2CCC2)CC1)N1CC[C@@]2(CCCN(C3CCOCC3)C2)C1 103243054 KXFALARAHWUZMG-HSZRJFAPSA-N 404.599 2.634 0 1 HFAF C[C@H](NC(=O)N(C)C)c1ccc(OC2CN(c3ncc(Br)cn3)C2)cc1 142229798 DQVRGKHUTZYWMX-LBPRGKRZSA-N 420.311 2.839 0 1 HFAF NC(=O)c1ccc(N[C@@H]2CNC[C@H]2c2cccc(OC(F)(F)F)c2)c2cncnc12 143878393 KEKMTFSRYLVCEZ-WMLDXEAASA-N 417.391 2.795 0 1 HFAF CC(=O)N1CCN(c2nccnc2O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)CC1 146905891 NGFQNVNAOLLKHT-IYBDPMFKSA-N 424.530 2.777 0 1 HFAF CC(C)(C)OC(=O)N1[C@@H](COc2ccc(NS(C)(=O)=O)cc2)COC1(C)C 219750735 YLDLQVKESBPYNN-AWEZNQCLSA-N 400.497 2.809 0 1 HFAF biogenic Cn1cc(-c2cc3c(-c4cc(N5CCN(C6CC6)CC5)ncn4)n[nH]c3cc2F)cn1 225573606 SSPGCISRBJMECV-UHFFFAOYSA-N 418.480 2.844 0 1 HFAF CN1CCN(C(=O)c2ccc3nc(Nc4ccc(Br)cn4)[nH]c3c2)CC1 299829844 MOKHQWOBSSQCEN-UHFFFAOYSA-N 415.295 2.852 0 1 HFAF CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@]34[C@@H](CC[C@@]5(C)O[C@H]53)[C@H](C)CC[C@@H]24)C1 299877569 HNMQTGVMXJWIEX-CQRBZRNZSA-N 405.535 2.787 0 1 HFAF CC(C)(C)OC(=O)N1CCC(C(=O)NCCCN=c2[nH]c3ccccc3[nH]2)CC1 473135856 UISZAYMGVJNPMQ-UHFFFAOYSA-N 401.511 2.550 0 1 HFAF NS(=O)(=O)c1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1 586998245 HVGBRPKAXLRLCZ-RJRFIUFISA-N 422.260 2.872 0 1 HFAF CCOc1ccccc1[C@](N)(c1nc2ccc(-n3cnnn3)cc2[nH]1)C(F)(F)F 587092989 PYZVQDLJERHWNH-KRWDZBQOSA-N 403.368 2.702 0 1 HFAF O=C(N[C@H](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)C(=O)O)OCc1ccccc1 587202345 HILCHYSVGMSTKV-QGZVFWFLSA-N 423.404 2.810 0 1 HFAF C[C@@H]1C[C@]2(C[C@H](C(=O)O)[C@@H]1C(=O)O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587613252 XSKQQUUIGNBEFL-HBZVRYKISA-N 412.394 2.924 0 1 HFAF NCc1ccc2c(n1)CCC[C@@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962672100 SPRDHNJLSMPSDS-RPWUZVMVSA-N 402.498 2.767 0 1 HFAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1ccc(NC(=O)CCC(=O)O)cc1)NCC2 962934999 XDRYYZTWVDLLIA-QHCPKHFHSA-N 409.486 2.601 0 1 HFAF CCCO[C@@H]1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1 12199521 PGNKVQFOSYMCEA-GOSISDBHSA-N 411.462 2.866 0 3 HFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N[C@H](C)CN(C)C 4040640 GDSFUGRKVZURRA-HNKPZJSLSA-N 424.545 2.919 0 1 HFAF O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sc3ccccc3c21)N1CCCC1 6739249 OXHDKKWDFLVEQV-UHFFFAOYSA-N 405.479 2.990 0 1 HFAF CC[C@H](C)[C@H](NC(=O)CSc1nnc2c3ccccc3n(CC)c2n1)C(=O)OC 7096755 USGIAWGKZDJSHL-LRDDRELGSA-N 415.519 2.795 0 1 HFAF biogenic NCCCC[C@@H]1C(=O)N([C@@H](CC2CCCCC2)C(N)=O)C(=O)N1Cc1ccccc1 26382225 WONNYOYOWDKTLZ-UXHICEINSA-N 414.550 2.773 0 1 HFAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1N(CCO)CCO 28461215 IEEKNVVDUWCRSF-WAYWQWQTSA-N 403.475 2.682 0 1 HFAF CCOC(=O)N1CC[C@@H]2c3c(nc(-c4cccc5c4COCO5)[nH]c3=O)S[C@H]2C1 28524492 AFUNLNDYNHXVMA-WFASDCNBSA-N 415.471 2.724 0 1 HFAF COc1ccc2cc(S(=O)(=O)[C@H]3SC(=O)NC3=O)ccc2c1C(F)(F)F 29212510 JKPLVCGBRYYOIO-CYBMUJFWSA-N 405.375 2.950 0 1 HFAF CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Br)cc(OC)c1OC 34343054 OQOZGNFSDYSQCV-NSHDSACASA-N 401.301 2.689 0 1 HFAF CCOCCn1nc(CC)c2nc(N(C)[C@@H]3CCNC3)nc(Nc3cc(C)ccn3)c21 49112674 FDZWPMLGNKIMOL-MRXNPFEDSA-N 424.553 2.670 0 1 HFAF CC(=O)c1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCNCC3)CNC4=O)n2)cc1 71331488 KHRNKTNIGFRANJ-UHFFFAOYSA-N 401.470 2.706 0 1 HFAF CCCOC(=O)[C@]1(O)C=C(OCc2cc3ccc(Cl)cc3s2)[C@@H](O)[C@H](O)C1 72179672 UFOIDZMJAVKGMV-DKSSEZFCSA-N 412.891 2.765 0 1 HFAF O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1 103269888 YPXHRVREWGTCMZ-UXHICEINSA-N 404.474 2.976 0 1 HFAF Cc1cccnc1-c1cc(N2CCC(CNCCS(C)(=O)=O)CC2)ncc1Cl 146830171 KZQGZAHHEYNMJK-UHFFFAOYSA-N 422.982 2.956 0 1 HFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccccc1OC(F)(F)F 148458635 IZQFFBFULSOYNB-MDZDMXLPSA-N 422.406 2.645 0 1 HFAF O=C1CN=C(n2cnc(C3CCC3)c2)C=C2c3cccc(N4CCOCC4)c3CCN12 149095293 YBPFLVXUQIMFOD-UHFFFAOYSA-N 417.513 2.673 0 1 HFAF CC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1 169312519 IJAPKQGRWNBEJR-UHFFFAOYSA-N 421.509 2.706 0 1 HFAF CCCCOC(=O)NCC(=O)NC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169327749 AUGWEKNRGQNGAB-KIYOUWNCSA-N 410.511 2.624 0 1 HFAF Cc1ccc(OC[C@H]2CN(C(=O)c3ccccc3-n3nccn3)[C@H](C)CS2)nc1 207387240 MHLHIWUERGBCJP-IAGOWNOFSA-N 409.515 2.996 0 1 HFAF CC(C)N1CCN(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O 223993924 RDSBLOJXRUOSQI-INIZCTEOSA-N 423.485 2.704 0 1 HFAF C[C@@H]1CCC/C=C/[C@@H]2O[C@@H](C/C=C\C=C\[C@H](O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O 255204236 CTOADWSMRKKIPA-JSEQDFDFSA-N 418.530 2.903 0 1 HFAF O=C(/C=C/c1ccccc1)N[C@@H](COC(=O)c1ccccn1)C(=O)NC1CCCCC1 653782536 ZXMDPWGQRDJQDR-JLVIMGNISA-N 421.497 2.886 0 1 HFAF CN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]2[C@H](N2CCCC2)C1 1857758854 DCWGNIFKBNPDLA-HBFSDRIKSA-N 412.361 2.542 0 1 HFAF CC(C)(C)C(=O)NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O 2356287939 SGUFEUIHQPGLSQ-SXLOBPIMSA-N 402.491 2.867 0 1 HFAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)C(=O)[C@](C)(O)[C@@H](C)C2 2356628464 URCZSBOZRLIBSS-MLMJSJRWSA-N 416.426 2.940 0 1 HFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4053195 QYHGHVQIQNAHFM-UZKOGDIHSA-N 421.497 2.962 0 1 HFAF COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)C1=O 16032727 VXROPVGSQSWCFC-NFBKMPQASA-N 403.482 2.808 0 1 HFAF biogenic COC(=O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C/C=C/[C@H](O)COc1ccc(F)cc1 26283164 OHQYQMHVQDTELC-HMMPWQRTSA-N 420.477 2.855 0 1 HFAF O=C(O)C[C@H](NC(=O)c1cc2cc(OCC3CCNCC3)ccc2[nH]1)c1cccnc1 26674101 PSXMJQRXLWPLIP-FQEVSTJZSA-N 422.485 2.887 0 1 HFAF CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCO)OC(=O)CCCCC 27407725 DQNHYPANLOMHPW-OAHLLOKOSA-N 412.416 2.728 0 1 HFAF CC[C@@H](CC1(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)NC)CCCCC1)C(=O)O 29470483 PWXIZQFLNHSFIK-HKUYNNGSSA-N 418.534 2.920 0 1 HFAF CC(=O)N1CCN(C(=O)c2cnc(N3CCCCC3)nc2-c2ccc(F)cc2)CC1 82140689 SPJAIMMSLFTQDZ-UHFFFAOYSA-N 411.481 2.577 0 1 HFAF CC(=O)NCCn1c(-c2cccnc2)nc2c(NCCc3ccccc3F)ncnc21 82180720 RGRHDNZYGTWRIH-UHFFFAOYSA-N 419.464 2.818 0 1 HFAF CC[C@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccncc3)c2=O)N1 82208309 GRJJWSBGNDZKAS-KRWDZBQOSA-N 411.506 2.566 0 1 HFAF C[C@@H]1CN(Cc2ccccc2F)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1 95571649 FVSFTKVUXVUPHI-RDTXWAMCSA-N 411.481 2.846 0 1 HFAF O=C(N[C@@H]1CNC(=O)c2ccccc21)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 95583490 TXYNKIHXMROUHO-JOCHJYFZSA-N 424.460 2.728 0 1 HFAF O=C1CN(Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(Br)cc3)[C@H](CO)N12 95795386 ACSAQYGTITWZNF-WSTZPKSXSA-N 401.304 2.620 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95904184 ORCQCPFPPURYAF-VAMGGRTRSA-N 413.474 2.754 0 1 HFAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2cn(C)cn2)cc1 100094404 JQBIUXNGZXFHJS-XVAYZXCPSA-N 408.527 2.524 0 1 HFAF CN1C(=O)COc2cc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)ccc21 113086817 ZOJJEZDOSBSXLZ-NSHDSACASA-N 421.862 2.512 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C 114077905 CSWCXDDXKQWSRB-UHFFFAOYSA-N 412.515 2.866 0 1 HFAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCC(=O)N2CCNCC2)cc1 144192881 NACVEUIUKZPVQS-UHFFFAOYSA-N 405.546 2.864 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nccc(N2CCOCC2)n1 587869104 BITUHQXVESEZML-UHFFFAOYSA-N 406.368 2.588 0 1 HFAF C[C@@]1(c2ccc(-n3cnnn3)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697120 LGWCJUNUYWYEBN-AEFFLSMTSA-N 421.354 2.683 0 1 HFAF CCN1C[C@@H](C(=O)O)[C@@]2(NCCc3cc4cccc(OC)c4nc32)c2ccc(C)nc21 963055637 KDOCQLKHUDOWCN-UUOWRZLLSA-N 418.497 2.877 0 1 HFAF Cc1ncc(-c2ccn3ncc(-c4cccc(C(=O)N5CCOCC5)c4)c3n2)cn1 1857545630 VEVXGHGKAGUTEY-UHFFFAOYSA-N 400.442 2.634 0 1 HFAF CC[C@H](C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@]2(O)CC[C@H](OC(C)=O)[C@@H](C)[C@@]12C 2356651440 NQUDNNNRNDPWFZ-WWURWQAVSA-N 408.491 2.689 0 1 HFAF CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)cc1 25435108 DBJREFWYXGXAGP-XMGTWHOFSA-N 421.501 2.539 0 1 HFAF biogenic Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@]2(=O)OCc3ccccc3O2)C[C@H]1F 32017130 RGTPCJQKGORYNJ-ZTCBRMRUSA-N 421.325 2.768 0 1 HFAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NC)c3cc(OC)c(OC)cc3n2)C1 82131948 PPCINEUNSIOFKB-AWEZNQCLSA-N 401.511 2.774 0 1 HFAF CCc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12 84596649 FJWDTBVMTGQZHE-UHFFFAOYSA-N 404.522 2.957 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688611 GQKMEBDXNYRVIF-YRNRMSPPSA-N 405.539 2.861 0 1 HFAF O=C(C1CCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95797362 LKCDYCQBCWISJY-FUPPJEDESA-N 408.473 2.790 0 1 HFAF CCc1ccc(-n2c(SCC(=O)Nc3cc(C)[nH]n3)nc3nncc-3c2O)cc1 101662601 SCKMBAIAPMVKOG-UHFFFAOYSA-N 409.475 2.797 0 1 HFAF C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)[C@@H]2C[C@@H]1[C@]4(COC(C)=O)C(=O)OC 147836745 UPPMLIZCEVCCQA-ZRVRJQADSA-N 424.497 2.796 0 1 HFAF N#Cc1ccc(S(=O)(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1 167560632 QYSNDVLURPUKSS-UHFFFAOYSA-N 420.494 2.912 0 1 HFAF Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(F)cc34)CC2)c1Cl 169350016 OVCWYLSZCSCZNM-UHFFFAOYSA-N 403.845 2.771 0 1 HFAF CO[C@H]1C[C@@]2(CC[C@]3(O2)[C@@H](C)[C@H](O)C(=O)[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)CO1 238758997 AVQQGOZSLGRRGA-GFLNRIBPSA-N 424.534 2.621 0 1 HFAF O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OCC2C[C@@H]3C[C@H]3C2)cc1F 261093185 DWDKHLLQQPTRGJ-VXGBXAGGSA-N 402.875 2.584 0 1 HFAF Cc1ccc(-c2c(Cl)c(CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1 473098138 FJVRXFGIYNHBIR-UHFFFAOYSA-N 422.850 2.857 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc3c(cc2[nH]1)OCO3 586945277 FLIQREYUPOGNSA-CYBMUJFWSA-N 415.471 2.724 0 1 HFAF Cc1c(I)cnn1[C@@H](C)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587182139 LUUWHQRGHNVWEL-QMMMGPOBSA-N 423.214 2.613 0 1 HFAF CCOC(=O)N1CC[C@@](C)(N2CCC3(CC2)CC(=O)c2cc(C)cc(N)c2O3)C1 587397318 ZTKLLNHQWOGBPX-OAQYLSRUSA-N 401.507 2.998 0 1 HFAF CC(=O)N[C@H](O)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573587 SWYPFDZZLRYMED-WWPVKYPJSA-N 405.406 2.704 0 1 HFAF COCCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNS(=O)(=O)c2ccccc2)C=C1C 2356314495 PFBHYNOJPSEPNY-IRFCIJBXSA-N 422.591 2.972 0 1 HFAF COc1cc2c(cc1OC)[C@@]13CCN(C)C=C4C=COC[C@@H]([C@H]4CC1=O)[C@H]3N2C(C)=O 2356627707 SKFHBDOEVPFIHL-FFLGGZPMSA-N 424.497 2.645 0 1 HFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=N)[nH]c1[C@H]2CC(=O)Nc1ccccc1 2356817802 DNKSSQHESAKXIC-MOTVZJEFSA-N 415.559 3.000 0 1 HFAF COC(=O)[C@]1(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C[C@@H]2C=C[C@H]1NC2 6004876 WAPLHCRZRWGLHB-LERMDLETSA-N 422.506 2.837 0 1 HFAF COc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)[C@@H](O)[C@@H](c1cc(O)ccc1O)O2 14438235 VEBIVOSWNKMMPH-UYAOXDASSA-N 402.399 2.704 0 1 HFAF biogenic COc1ccccc1[C@]1(CC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)CC(=O)N(C)C1=O 14878559 LTIPMOMYNLWFNP-CBDNDWCRSA-N 410.514 2.749 0 1 HFAF Cc1noc([C@@H]2Cc3ccc(NS(=O)(=O)O)cc3CN2C(=O)OC(C)(C)C)n1 14952715 MNNJRXJUOLNHND-AWEZNQCLSA-N 410.452 2.627 0 1 HFAF CC(=O)N1CC=C(c2ccc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 27415252 DWRARWAMJRZABQ-MRXNPFEDSA-N 401.394 2.854 0 1 HFAF O=C1[C@H]2CCCN2C(=O)N1CCCCNCCOc1ccccc1Br 34642016 WAQOYHDJWQYBIV-OAHLLOKOSA-N 410.312 2.624 0 1 HFAF COc1ccc(-c2ccc3c(c2)n2ncc(I)c2n[n+]3[O-])cc1 71281029 GAOGWUXVMPXGFR-UHFFFAOYSA-N 418.194 2.796 0 1 HFAF COc1ccccc1/C(Cl)=C(/NC(=O)c1ccccc1)C(=O)N1CCOCC1 72177558 PJOZOAFHTRHVHJ-HNENSFHCSA-N 400.862 2.891 0 1 HFAF CC(C)CS(=O)(=O)NC1CCN([C@@H](c2cnccn2)c2ccc(F)cc2F)CC1 72185757 ZAYMKGIDSJUBES-HXUWFJFHSA-N 424.517 2.884 0 1 HFAF COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1 84704258 ZPGZREGNFRDDSM-GOSISDBHSA-N 403.523 2.507 0 1 HFAF O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2O)CC1 84741605 XSMFSWATXITFOZ-FGZHOGPDSA-N 410.489 2.996 0 1 HFAF C[C@@H](O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1 95579791 AMSDAXGEMBQOCX-VVMVMUCRSA-N 414.550 2.596 0 1 HFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95703267 DIIVGMLIUBILTK-QINHECLXSA-N 415.534 2.737 0 1 HFAF CC(=O)OCC1=CCC[C@@H]2[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@H](C)C[C@@H](O)[C@@]12CO 137835640 TUNYAQLSSZEZSG-NGVMEMQTSA-N 404.459 2.533 0 1 HFAF O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1cccs1 146793951 KKOAHOJCVVPWLC-UHFFFAOYSA-N 422.601 2.848 0 1 HFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3ccncc3F)C[C@@H]3C[C@@H]32)c2ccccc21 205054040 SMQNLVRDBORYBS-NBHSMZAVSA-N 422.420 2.736 0 1 HFAF O=S(=O)(NCCc1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc(Cl)nc1 586941680 APQZJDLCFPHUNO-UHFFFAOYSA-N 406.682 2.834 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc([C@H](N)N=O)cc2[nH]1 587121011 NJZZKAVCCLBBMZ-MRXNPFEDSA-N 419.367 2.711 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)NC[C@@H]4CCCO4)cc1)[C@@H](C2)C3=O 587432421 LTXKGPAPGTXNOM-KDLAUNOPSA-N 423.465 2.858 0 1 HFAF O=C1C=CC(=O)N1CCCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660651 INDILGSILQKQMH-UHFFFAOYSA-N 405.385 2.548 0 1 HFAF Sc1nnc(Cn2c(-c3ccccc3)nc3ccccc32)n1CCN1CCOCC1 1857551370 ZKXURTUSFPLAIN-UHFFFAOYSA-N 420.542 2.964 0 1 HFAF Cc1c(C(=O)N2CC(c3ccc(F)c(F)c3)C2)cnn1-c1nc(O)c2c(n1)CCC2 1857575691 DCNYREMNSILLAT-UHFFFAOYSA-N 411.412 2.683 0 1 HFAF C[C@H]1CCc2cc(F)cc3c(O)c(C(=O)NCc4ccc(N(C)C)nc4)c(=O)n1c23 1857596244 BQZVXCGNNHLFQS-LBPRGKRZSA-N 410.449 2.744 0 1 HFAF Cc1ccc(S(=O)(=O)NS(=O)(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1 1911571454 BWNQHSLVHWHLBH-UHFFFAOYSA-N 406.529 2.608 0 1 HFAF CC(=O)O[C@@H]1O[C@H](c2ccoc2)C[C@]12[C@H](C)[C@H](O)C[C@@]13COC(=O)C1=CCC[C@H]32 2356417577 FMGXBYVJKKDPHM-XYCCDJAQSA-N 402.443 2.897 0 1 HFAF Cc1cc(C)cc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)c1 1343106 BFWJHQIAHGBIPI-LJQANCHMSA-N 405.462 2.914 0 3 HFAF COCCNC(=O)[C@]1(C)CCCN(CCC(=O)c2ccc(Br)cc2)C1 61895655 AYEPIVIMTXDCGV-LJQANCHMSA-N 411.340 2.887 0 3 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)[C@](CO)(CCc2ccccc2)C[C@@H]3[C@@H]1C5 26000294 ZELXTDSEXKEECP-XPOKSLLRSA-N 421.537 2.644 0 1 HFAF COc1ccc([C@H]2[C@@H](OC(C)=O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 26166825 FBLHBVJDUNNPQN-AZUAARDMSA-N 401.415 2.741 0 1 HFAF COCCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccco1 82142970 KLCMGXPOFNPVCU-UHFFFAOYSA-N 412.446 2.742 0 1 HFAF O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1 84709893 XCYOKZFYAJSASP-UHFFFAOYSA-N 402.361 2.575 0 1 HFAF O=C(c1ccccc1-c1nnc[nH]1)N1C[C@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116827890 NUQBMXJKPBZEMD-HZPDHXFCSA-N 411.469 2.623 0 1 HFAF NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)/C=C/c1ccc(C(F)(F)F)cc1 143609963 MHXHQGAFZMTQCQ-CMDGGOBGSA-N 424.397 2.905 0 1 HFAF NC(=O)c1ccc(N[C@H]2CNC[C@H]2c2cccc(OC(F)(F)F)c2)c2cncnc12 143878588 KEKMTFSRYLVCEZ-YOEHRIQHSA-N 417.391 2.795 0 1 HFAF COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccc(OC)nc4)cc23)CC1 221886401 JTTBDQWSWBWKFD-UHFFFAOYSA-N 423.517 2.722 0 1 HFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(Br)nc3[nH]2)s1 587023842 KBWZEDMTRZAJKX-UHFFFAOYSA-N 411.285 3.510 0 1 HFAF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(S(N)(=O)=O)cc4[nH]3)c2)c1 587234446 GEOUCJXIHBHVAR-UHFFFAOYSA-N 420.494 2.828 0 1 HFAF COC(=O)[C@H](C)[C@]1(c2cnccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587769537 GOKVEOZIOMIFGT-LDLUMPKVSA-N 408.271 2.965 0 1 HFAF N=C1NC(=N)N(OCCCOc2ccc(Cl)c(Cl)c2)C2(CCOCC2)N1 1772583938 WZOJCBBJCIHEDO-UHFFFAOYSA-N 402.282 2.565 0 1 HFAF C[C@]1(c2ccc(-n3ccnc3)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857560668 HLQHZJPZNHSUQD-OAQYLSRUSA-N 410.380 2.800 0 1 HFAF COC(=O)c1cccc(N=c2[nH][nH]c3ccc(NC(=O)[C@@H]4CCC[C@@H](N)C4)cc23)c1 1857747297 XNIXLCMRPXWNGY-UKRRQHHQSA-N 407.474 2.971 0 1 HFAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@H](OCc3nc4ccccc4o3)C2)cc1 2356308218 COKIRSUYLXXEIN-QFBILLFUSA-N 404.463 2.970 0 1 HFAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]2[C@H]1C 2356562089 NYENVSTVALLFTQ-CQFFKVDRSA-N 401.551 2.662 0 1 HFAF Cc1sc2nc3c(C(=O)N4CCN(c5ccccn5)CC4)cccn3c(=O)c2c1C 2461838 MATGGDPBZMQGHM-UHFFFAOYSA-N 419.510 2.883 0 3 HFAF COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2cccnc2)cc1 4901745 IAHAHLAEICEJAG-UHFFFAOYSA-N 417.512 2.663 0 3 HFAF CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cccnc12 5067871 JTSIFRWYVRCAFS-UHFFFAOYSA-N 403.891 2.825 0 3 HFAF COC(=O)CCC=C=CC[C@@H]1C(=O)C[C@H](O)[C@@H]1/C=C\[C@@H](O)COc1ccccc1 11616609 PTOJVMZPWPAXER-QPZZQAEFSA-N 400.471 2.603 0 1 HFAF in-vitro Cn1cc(C2=C(c3c4n(c5ccccc35)CC[C@H](N)C4)C(=O)NC2=O)c2ccccc21 13861117 ATHFHYZCZDBKEB-AWEZNQCLSA-N 410.477 2.974 0 1 HFAF COc1cc(C(c2cc(OC)c3c(c2)OCO3)[C@@H]2CO[C@@H](O)[C@@H]2C)cc2c1OCO2 14722835 SNBUNJUZIKRKCA-MHLYXQECSA-N 416.426 2.894 0 1 HFAF biogenic CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)c(CCCO)c(=O)c3c2OC2CCCC2)O1 85594474 NTKIRBAUZOMNNZ-IBGZPJMESA-N 418.486 2.606 0 1 HFAF biogenic,in-vitro C/C=C/c1ccc([C@@H]2[C@H]3CN(C(=O)Nc4cccc(OC)c4)CC(=O)N3[C@H]2CO)cc1 95795199 KDXZQGZMMYXGOI-YRJNGUNKSA-N 421.497 2.931 0 1 HFAF O=C(c1nccc2ccccc12)N1CCC(Oc2nccnc2N2CCOCC2)CC1 96168948 MXBWNQUVODTYKF-UHFFFAOYSA-N 419.485 2.545 0 1 HFAF COc1cccc(CNC(=O)CSc2n[nH]c3c4cc(OC)ccc4nc-3n2)c1 101967426 MDVVHHLCANLVRS-UHFFFAOYSA-N 409.471 2.883 0 1 HFAF CCCCN1C(=O)CCN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S 169336841 JETALEOKXDJGGL-UHFFFAOYSA-N 420.560 2.797 0 1 HFAF Cc1cccc(OC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2ccnn2)n1 473162952 XWHUFCUQGJFXRV-YQVWRLOYSA-N 404.474 2.746 0 1 HFAF COC(=O)c1cc2nc([C@H](Cc3ccc(Br)cc3)NC(C)=O)[nH]c2cn1 586985659 YAIZGCDTOAVODE-AWEZNQCLSA-N 417.263 2.927 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc3c(cc2[nH]1)OCO3 587128111 IWYJFZMHEWDSOP-UHFFFAOYSA-N 405.336 2.716 0 1 HFAF O=C(O)[C@]1(c2ccc(Br)cc2)CCc2nc3nc(O)nc(O)c3cc2C1 587365992 JNWJOSBQBJHNCF-GOSISDBHSA-N 416.231 2.710 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2c(Br)cc(C(=O)O)cc21 587372675 QPBDAMYROGXPCX-GOSISDBHSA-N 417.215 2.851 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc3c(cc12)OCCO3 587597502 UWXSMXOASMZYRT-CVDCTZTESA-N 417.373 2.973 0 1 HFAF CCN(CC)c1ccc(-c2nn(C(=O)C(=O)NC(C)C)c(=O)c3ccccc23)c(O)c1 587668044 ZTIINTWGZXOWER-UHFFFAOYSA-N 422.485 2.780 0 1 HFAF Cc1c2c(nn1C)[C@H](c1ccccc1-c1ccc(C(=O)O)c(F)c1)N[C@H](C(=O)O)C2 962703526 CIGXKTXSGOGFLP-OALUTQOASA-N 409.417 2.921 0 1 HFAF CC1(C)C[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccc(OCC(=O)O)cc2O1 962910386 MYFGQEYBSUZQJT-HTAPYJJXSA-N 415.417 2.693 0 1 HFAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)(C)O)C2 1857765340 OCLRKZUVGKOYNY-HXUWFJFHSA-N 417.458 2.506 0 1 HFAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2CN[C@@H]1CC[C@H](O)C12CCCC2 2356387456 UANGJHFULMNWGH-VVLKZGCOSA-N 422.569 2.833 0 1 HFAF CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3C(C)=CC[C@H](O)C(C)(C)C(=O)[C@H](O)C[C@]31C[C@]2(C)O 2356412173 JLLRIQKRZIZIFW-PAXOCIPHSA-N 408.535 2.533 0 1 HFAF O[C@H]1[C@H](n2cnc3ccccc32)[C@H]2OC[C@@H](O2)[C@@H]1NCc1cc(-c2ccccc2)no1 2356696131 JKJZNIBNZYVLSE-YSFPZDHXSA-N 418.453 2.507 0 1 HFAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)cc(CO)c1O 2356719059 NJSKZUXEYOTKJJ-KDIGXEEGSA-N 418.442 2.691 0 1 HFAF COc1cc2c(=O)onc3c2c(c1OC)-c1cccc(OC)c1[C@H]3SCC(N)=O 2356804466 QJKBEBMIXVPUGJ-LJQANCHMSA-N 414.439 2.502 0 1 HFAF CCOc1cccc(SCc2noc(C(=O)NC[C@H]3CCCO3)c2C(=O)O)c1 8672428 JCHUWLGGJHAWDZ-CYBMUJFWSA-N 406.460 2.973 0 3 HFAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N[C@@H]1c1cccc(OC)c1 61958889 AVBOKDGJPHEODT-LJQANCHMSA-N 420.462 2.673 0 3 HFAF COc1ccc(CCCNC(=O)c2cc(OC)c(OC)cc2CCO)cc1OC 1650694 WLGYBIHMOLQPMB-UHFFFAOYSA-N 403.475 2.618 0 1 HFAF O=S(=O)(NCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1 13443408 CMKNQJOAZVUIFF-NHCUHLMSSA-N 415.534 2.728 0 1 HFAF CCN(C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1ccc(OC)cc1 13493919 LSYLYSCUWKYKFK-FQEVSTJZSA-N 420.513 2.985 0 1 HFAF OCCN1CCN(Cc2ccc3c(c2)CN(Cc2cc4ccccc4o2)CCO3)CC1 22911704 HSOMENGZWOUVAM-UHFFFAOYSA-N 421.541 2.937 0 1 HFAF COC(=O)[C@H]1[C@@H](c2ccc([S@](C)=O)c(Br)c2)C[C@@H]2CC[C@H]1N2C 45261930 OMORUWMYPOOINH-HCDQTVGXSA-N 400.338 2.926 0 1 HFAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C(CO)CO 64526403 MOVDVSBYJRCQID-UHFFFAOYSA-N 416.478 2.957 0 1 HFAF COc1cc(C(=O)c2c(NCCO)oc3c(O)c(OC)ccc23)cc(OC)c1OC 72179820 CXSPIGXWAHWCAV-UHFFFAOYSA-N 417.414 2.808 0 1 HFAF COC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1 72181467 HBAYELCLYQCKKQ-PMACEKPBSA-N 419.497 2.501 0 1 HFAF CCC(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@@H]1CO 95675139 IVJDFQRYYIVNGV-OWCLPIDISA-N 417.428 2.652 0 1 HFAF CC(=O)N[C@]12CC3C[C@@H](C1)[C@@H](OC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)[C@H](C3)C2 101371122 KQHQICQDJAXTIW-UQWWTTLVSA-N 421.538 2.805 0 1 HFAF O=C1CCCN1CCOc1cc(CO)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 143369122 YLGODYDRPMCHOU-FQEVSTJZSA-N 407.388 2.959 0 1 HFAF CCN(CCO)c1cccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 169709917 GTMGXXGNJMJCCS-LAUBAEHRSA-N 412.534 2.755 0 1 HFAF Cc1cccc(-n2nc(C3CCNCC3)cc2NC(=O)c2cnn3cccnc23)c1 204756576 CEVLUIRPQFRPBW-UHFFFAOYSA-N 401.474 2.943 0 1 HFAF C[C@@H](O)[C@@H]1CN(C(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1 224785572 PANIODODGMSTGI-SZNDQCEHSA-N 422.460 2.754 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cnc4ccccc4c3[nH]2)[C@@H](C)O)cc1 586934279 FFESRGIKHZVHAB-XIKOKIGWSA-N 412.471 2.520 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(F)c(F)c1)C(O)O 587558804 UREUTWFMHMQYST-LAUBAEHRSA-N 400.333 2.838 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)c(F)c2)(C(O)O)N1 587723784 CGJXVDYZNMBHFE-QPFGOUBPSA-N 402.210 2.955 0 1 HFAF O=C(/C=C/c1ccccc1)N[C@H](COC(=O)c1ccncc1)C(=O)NC1CCCCC1 653810863 DQNQVTHERPYVGJ-RJRNSMGGSA-N 421.497 2.886 0 1 HFAF Nc1ncc(N2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1 1772574101 DCMYPMOALJQQLL-JOCHJYFZSA-N 418.497 2.631 0 1 HFAF C[C@@H]1CN(Cc2ccc(Cl)o2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772588514 ZSTHLCRVPMHGFU-IUODEOHRSA-N 417.897 2.794 0 1 HFAF CN1CCN(Cc2cn(S(=O)(=O)c3c(F)cccc3F)c3ccccc23)CC1 1772620416 OLXJUWBHRNLSLF-UHFFFAOYSA-N 405.470 2.904 0 1 HFAF COC(=O)CC[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1 12466205 YLCVPMCPIAYSRJ-LLVKDONJSA-N 404.699 2.902 0 3 HFAF CCc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)[C@H](N2CCOCC2)S3)cc1 20723866 FYECQLLTTURICL-JOCHJYFZSA-N 411.527 2.882 0 3 HFAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@H](OC(C)=O)[C@H]1[C@@H]3C[C@@H](O)[C@H](O)[C@@]3(C)CC[C@H]12 254134949 UOLLWPKEKVQFPK-XGPBNMIVSA-N 408.535 2.834 0 3 HFAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccsc1 769418 FDJNVSRXIJJTTM-DJKXOVBDSA-N 400.548 2.972 0 1 HFAF NC(=O)[C@H](c1cccnc1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 13729109 GLTUBCTYVRAYJJ-QHCPKHFHSA-N 414.509 2.584 0 1 HFAF O=C1[C@@H]2CCCCN2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 13760047 IEUVWSLWXXXJLP-KRWDZBQOSA-N 410.440 2.644 0 1 HFAF CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(C(=O)OC)cc1)CN2 18167536 XBHLDPLKLQVISW-UHFFFAOYSA-N 412.450 2.653 0 1 HFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCc1ccccc1 26381726 UNEYLLTUCHPYFQ-SFHVURJKSA-N 413.426 2.501 0 1 HFAF Cc1nc2n(c(=O)c1CCN1CCC([C@@H]3NOc4cc(F)ccc43)CC1)CCCC2 28524004 WDNMHZRFIIOXOD-QFIPXVFZSA-N 412.509 2.920 0 1 HFAF COc1cccc(NC(=O)N[C@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95904180 ORCQCPFPPURYAF-HSALFYBXSA-N 413.474 2.754 0 1 HFAF O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCC1 101584500 ITWJZICNFXKTSL-ODGWOMBGSA-N 412.534 2.614 0 1 HFAF CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(N[C@H](O)[C@@H](C)O)nc21 103186809 XGRKGHCNVDZQGD-ZUOKHONESA-N 420.477 2.719 0 1 HFAF O=C1CC[C@@H](COc2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)N1CCO 143275025 HCGUWSCVWHBWFH-RBZFPXEDSA-N 407.388 2.827 0 1 HFAF CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1Cl 169705064 RHGXJDWDODLUCU-UHFFFAOYSA-N 409.849 2.926 0 1 HFAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(Cl)c2Cl)nc1O 299816603 INURRJWVIAEJKK-UHFFFAOYSA-N 405.285 2.873 0 1 HFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c1 299875559 DDBZIIMKHMQMRL-ONTIZHBOSA-N 421.497 2.962 0 1 HFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586960466 CDKGBVHFZAZCBP-SECBINFHSA-N 410.463 2.553 0 1 HFAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438209 NNLBTWKKRMDOJH-GHNFSYLKSA-N 417.458 2.754 0 1 HFAF CCOC(=O)COc1cc2c(cc1[C@@H]1Oc3cc(OC)cc4c3C(=O)[C@H]1C4)OCO2 587454844 YXLNIPDZYVZKIL-PEBXRYMYSA-N 412.394 2.855 0 1 HFAF COC(=O)[C@@H]1C[C@H](NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1 653808451 VQDRAXLRXWHMHZ-QWRGUYRKSA-N 415.359 2.914 0 1 HFAF COC(=O)c1ccc(N)c([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962622185 AMSQUEHNRFZERU-CVEARBPZSA-N 410.348 2.642 0 1 HFAF C[C@]12C[C@@H](c3ccc(N)cc3)C=C[C@@]1(O)Cc1c(cc3oc(CO)cc(=O)c3c1O)O2 2356487038 MLKADBROPISOIG-NGSRUVMCSA-N 421.449 2.742 0 1 HFAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@H]([C@@](C)(O)C1CCNCC1)O3 2356709234 UFLAFJMUIQOVFQ-XXBNENTESA-N 415.486 2.602 0 1 HFAF CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 198622401 MXGJTVREMAQLGQ-ZWKOTPCHSA-N 401.507 2.693 0 3 HFAF O=C(NCCC1=CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1 2498960 IISOCHCMCFDGMW-MRXNPFEDSA-N 418.519 2.630 0 1 HFAF COc1cc2ncnc(N3CCN(C(=O)NCc4ccc(C)cc4)CC3)c2cc1OC 13491501 FLMIVAVOETUBQO-UHFFFAOYSA-N 421.501 2.987 0 1 HFAF COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccccc23)CC1 13491626 MPDFDNDIHGRXBJ-UHFFFAOYSA-N 407.518 2.675 0 1 HFAF CCOC(=O)[C@@H](CCc1ccccc1)N1C(=O)[C@H]2C[C@H]3CCCC[C@H]3N2C(=O)[C@H]1C 28102981 AKUCMKAPHCGRFV-GHRYLNIYSA-N 412.530 2.941 0 1 HFAF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]3CCC[C@H](O)C3)cc2)cc1 36089046 SMIPFSAKTAQFJC-UWVAXJGDSA-N 419.499 2.645 0 1 HFAF COCC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 40533301 MGSKCMAFXTVVHJ-JKSBSHDWSA-N 414.527 2.743 0 1 HFAF CC(=O)NCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccccc2F)n1 82160032 NSQNEQWYJQVGND-HUUCEWRRSA-N 413.497 2.949 0 1 HFAF O=C1CCc2ccccc2N1OCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 84688101 ZXXQVMFRALHHSH-UHFFFAOYSA-N 406.486 2.878 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)NC[C@H]1C 95679390 LFQBGDDBXZRPNM-SXGZJXTBSA-N 403.523 2.519 0 1 HFAF CN1CCN(C(=O)C2=C[C@H](C(C)(C)C)C[C@H](OCc3ccc(CO)cc3)O2)CC1 95783800 WTOKQBRVQSBYIQ-PZJWPPBQSA-N 402.535 2.762 0 1 HFAF O=C(O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1 95900885 BVUMLAQBIXIYMI-VKSDOSABSA-N 404.463 2.610 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C 104472216 GRGDJBKVDRNJQP-OGDHFOTPSA-N 402.535 2.662 0 1 HFAF C[C@H]1C[C@H](O)[C@H](Cl)C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 253668069 MQEXBOUTQRMRFJ-BIMULSAOSA-N 401.242 2.893 0 1 HFAF CN(C)S(=O)(=O)CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586931960 QJYIMOLQQBGEIV-UHFFFAOYSA-N 416.219 2.658 0 1 HFAF CCCS(=O)(=O)N1CCC(c2nc3c(F)cnc(Br)c3[nH]2)CC1 586952256 GQKFNHYGGALANQ-UHFFFAOYSA-N 405.293 2.779 0 1 HFAF Cc1nc(C2CC2)sc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587011447 GOIWDOSLKMSYOG-UHFFFAOYSA-N 411.531 2.622 0 1 HFAF COC(=O)[C@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437258 YVDRHAINFPIKPT-HLFMIMNKSA-N 417.458 2.754 0 1 HFAF NS(=O)(=O)c1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587661625 POWKOJONRGLESM-UHFFFAOYSA-N 423.425 2.539 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c(c(C(=O)O)nn3C)C2)N1 587765362 SYPWFBBFJSSPJO-DYBLOJMWSA-N 408.271 2.938 0 1 HFAF CS(=O)(=O)c1ccccc1[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962714323 OHMYVVYPZQXIBZ-ZBFHGGJFSA-N 417.380 2.936 0 1 HFAF COCc1nc(NC(=O)N[C@H](COC)c2ccc(F)cc2)cc2[nH]nc(OC)c12 1772611869 VJICWTMSGNVJMY-CQSZACIVSA-N 403.414 2.761 0 1 HFAF COc1ccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)cc1 3028197 RUAXGDUXJGYULG-UHFFFAOYSA-N 402.472 2.855 0 3 HFAF COCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccccc1F 4799117 PQYXHKOTYBUDBT-WOJBJXKFSA-N 416.449 2.516 0 1 HFAF COc1cc(C[C@H]2[C@@H](O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 13403765 SOCNBZCAGNYAED-DMPWYTOCSA-N 402.443 2.807 0 1 HFAF endogenous,in-man Cc1c(C)c2c(c(C)c1OC(=O)CN(C)C)C[C@@H](CCn1ccc(=O)c(O)c1C)O2 26994330 CSIHNVKGTFJBRB-QGZVFWFLSA-N 414.502 2.648 0 1 HFAF CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1C/C=C/c1ccccc1 27188946 LXCBFDIZFWLUII-YRNVUSSQSA-N 420.465 2.977 0 1 HFAF CC(=O)c1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1 39981594 SSHKBQSPCFENSQ-UHFFFAOYSA-N 412.446 2.843 0 1 HFAF COc1ccc(-c2noc(CC(=O)Nc3ccccc3N3CCN(C)CC3)n2)cc1 71928005 LVAOPTBECHURAS-UHFFFAOYSA-N 407.474 2.678 0 1 HFAF COc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c(OC)c2c1OCO2 73156676 XQMLDNKRHRAYIH-INIZCTEOSA-N 411.366 2.530 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95679875 MGHCISXFIZHWHF-PONJGIIJSA-N 417.550 2.861 0 1 HFAF O=C1NC[C@H](c2ccc(OCCCN3CCOCC3)cc2)N1c1ccc2[nH]cnc2c1 116195119 VNLUXDHKOVSXJY-JOCHJYFZSA-N 421.501 2.935 0 1 HFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](CF)CN1 219016720 YCEHHDCOXPLOHI-XLIONFOSSA-N 410.537 2.928 0 1 HFAF COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 226072347 MRTVBAOMYWLZQJ-IOHHAYIISA-N 406.364 2.675 0 1 HFAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(C)(=O)=O)ccc3[nH]2)cc1 586936916 BOOSUYYQFAFSGG-GFCCVEGCSA-N 407.517 2.710 0 1 HFAF COc1ccc(C)cc1C(=O)CCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587785963 FLOLKRZTVSNZJV-UHFFFAOYSA-N 401.488 2.946 0 1 HFAF CN(C)c1ccc(-c2cnc3cnc(-c4cccc(C(=O)NCCO)c4)cn23)cc1 653682846 VYIKRATVVFBAMU-UHFFFAOYSA-N 401.470 2.851 0 1 HFAF COc1ccc2c(c1OC)[C@](CS(C)(=O)=O)(c1cccc(C)n1)N(C)[C@@H](C)C2 962617938 BCGJXJYDHBFCQZ-BTYIYWSLSA-N 404.532 2.572 0 1 HFAF CCOC(=O)C1=NNc2cc(-c3ccccc3)nn2[C@@]1(O)C(F)(F)C(F)(F)F 1772571811 GAZZRWWBGNGNAM-AWEZNQCLSA-N 404.295 2.737 0 1 HFAF C[C@@]1(c2ccc(Br)cn2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857570193 OGNSVSGDVNXFNR-KRWDZBQOSA-N 424.201 2.772 0 1 HFAF Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1S(=O)(=O)N1CCOCC1 7037156 ZHZOQUQDUAAVIE-UHFFFAOYSA-N 418.559 2.570 0 1 HFAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@@]3(O)[C@H]1C5 13765373 XNYCDEFYMIFVLX-MMHGRWJNSA-N 417.505 2.530 0 1 HFAF COC(=O)c1cc(OC)c(OC)cc1Oc1c(OC)ccc2c1C(=O)N(C)CC2 14615712 YJQKJSVCJWXGTP-UHFFFAOYSA-N 401.415 2.919 0 1 HFAF biogenic N[C@H](COc1cncc(-c2cccc(S(N)(=O)=O)c2)c1)Cc1c[nH]c2ccccc12 14957492 HMXWXIDFLCNUMO-SFHVURJKSA-N 422.510 2.826 0 1 HFAF CCOC(=O)c1cc(NC(=O)Cc2cccs2)ccc1OC[C@H](O)CNC(C)C 25978715 RYCJPOBXTADOEA-MRXNPFEDSA-N 420.531 2.844 0 1 HFAF CCOC(=O)[C@@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccccc1 35049991 DDTUCZGCNFAQDI-IBGZPJMESA-N 410.451 2.990 0 1 HFAF CC(=O)O[C@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@H](O)[C@@H]1O 44404123 DBBCQBMDBQFIDJ-KZAVYAKWSA-N 410.551 2.888 0 1 HFAF CC(=O)N1CCN(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)c(C)c2)CC1 59260778 QVEYYVHLQBRQNF-RXVVDRJESA-N 413.566 2.754 0 1 HFAF COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1CO 66263819 VNISWHOEIQWBCW-UHFFFAOYSA-N 418.398 2.701 0 1 HFAF Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)[C@@]3(CCNC3)CNC4=O)ccn2)cc1C 73240297 SWTKULKSQOJRAV-XMMPIXPASA-N 415.497 2.920 0 1 HFAF CC(=O)NCCn1c(-c2cccnc2)nc2c(NCc3ccccc3C)ncnc21 82180229 KRROFQYPIAESAQ-UHFFFAOYSA-N 401.474 2.945 0 1 HFAF O=C(O)c1cncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 143911596 LWWZFJWKFAARAB-QGZVFWFLSA-N 408.414 2.962 0 1 HFAF Cc1c2ccc(Nc3ccnc(Nc4ccc(S(N)(=O)=O)cc4)n3)cc2nn1C 169697427 WRJUIWPLARWCGQ-UHFFFAOYSA-N 409.475 2.806 0 1 HFAF Cc1nn(C)c2c1C[C@]1(CC2)Cc2ccc(Br)cc2[C@]12N=C(N)N(C)O2 201230632 MEBFBGRYWYRHBD-RBUKOAKNSA-N 416.323 2.567 0 1 HFAF COCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21 220205443 CFDHRLJDXNFHJF-LAUBAEHRSA-N 414.550 2.812 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2c1 586925517 GHEAQPWZANGGQR-UHFFFAOYSA-N 407.517 2.712 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)cc(F)c3[nH]2)[C@H](C)O)cc1 586937842 NWELEXDTXSDXHY-BJOHPYRUSA-N 413.858 2.764 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(O)cc3[nH]2)C(C)C)cc1 586940047 ZLALTUXHFLZCEV-IBGZPJMESA-N 416.503 2.580 0 1 HFAF COc1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cn1 586951665 UBOBCICVKWTSCN-UHFFFAOYSA-N 423.292 2.837 0 1 HFAF O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)n1ncc2ccc(Cl)cc2c1=O 587653714 FMYMXSFUTCZNED-UHFFFAOYSA-N 417.874 2.523 0 1 HFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1CCN2CCC[C@@H]2C1 587863223 DZOCNZDSINFPIW-CQSZACIVSA-N 408.424 2.998 0 1 HFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1C[C@@H](O)[C@H](O)C1 1772657050 VYYZMFZEQATNPL-IAGOWNOFSA-N 419.359 2.619 0 1 HFAF Cc1cccnc1N(C(=O)N1CCC(c2cnn3cccnc23)CC1)[C@@H]1CCCNC1 1857600844 CSAZFNFHNZMQCE-LJQANCHMSA-N 419.533 2.991 0 1 HFAF O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1 1857644754 YXQZLHBOPDORTK-UHFFFAOYSA-N 416.390 2.645 0 1 HFAF COCC=C1CN2[C@H]3C[C@@]45C(=Nc6cc(OC)c(OC)c(OC)c64)OC[C@@H]3[C@H]1C[C@@H]25 2356322284 NAVUUBORSSPTFW-RPCZYVBESA-N 412.486 2.689 0 1 HFAF C=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1 8300089 PBYYXTMFXPKDAV-YJBOKZPZSA-N 410.499 2.826 0 1 HFAF biogenic CCCOc1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1 13138575 DDGJTKYWFCYWPO-HTBDUDNFSA-N 407.463 2.810 0 1 HFAF Cc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2noc(C)c12 26001703 RZNMYLDSBOBPCJ-UHFFFAOYSA-N 401.898 2.867 0 1 HFAF CC(C)OC(=S)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1 27314140 SSLREFLENNZQSD-JSGCOSHPSA-N 409.483 2.812 0 1 HFAF NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2Cl)C1 27422084 YPSUKVYDKBNNFM-UHFFFAOYSA-N 423.778 2.907 0 1 HFAF O=c1nc2oc(-c3ccc(-c4ccccc4)cc3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1 28119602 SKTUUIDHJLDCOF-CEWLAPEOSA-N 404.422 2.964 0 1 HFAF COc1cc(C(O)(P(=O)(OC)OC)P(=O)(OC)OC)cc(OC)c1OC 29222611 NXIFGINIZGBCLT-UHFFFAOYSA-N 414.284 2.787 0 1 HFAF Cc1ccc(S(=O)(=O)NCC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1 72179391 BYHBLDBBXOZAGH-UHFFFAOYSA-N 423.494 2.991 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)NC[C@H]1C 95679205 OGRDIUCTTXYZOC-XFQAVAEZSA-N 417.550 2.909 0 1 HFAF Cc1ccc2nc(-c3n[nH]cc3Nc3cc(Cl)nc(S(C)(=O)=O)n3)[nH]c2c1 96271624 WAZPAWHYQGKSDG-UHFFFAOYSA-N 403.855 2.852 0 1 HFAF O=Cc1ccc(OCc2cn(CCCN3C(=O)C(=O)c4cc(Cl)ccc43)nn2)cc1 103265205 XFFPSNGANCCBCW-UHFFFAOYSA-N 424.844 2.943 0 1 HFAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCc3cccnc3)ccc1-2 209697564 WEULXIXWTYFKLI-IBGZPJMESA-N 405.454 2.998 0 1 HFAF C[C@H](c1ccc(Cl)c(Cl)c1)n1ncc2[nH]c(-n3cc(C(=O)O)cn3)nc(=O)c21 215505124 JRETUKHIQOMOCU-MRVPVSSYSA-N 419.228 2.920 0 1 HFAF Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ncc(F)cn2)C3)n1 226085036 SWIBWBDVVILLCJ-ZVZYQTTQSA-N 420.448 2.848 0 1 HFAF COC(=O)c1cc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2cn1 586975060 JQRAARZFMHJMNY-HNNXBMFYSA-N 421.251 2.572 0 1 HFAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccnn1C 587623374 RIUHYMLOXBCSCY-UHFFFAOYSA-N 402.208 2.558 0 1 HFAF C[C@@H](CN1CCOCC1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656183 HEVCDEYQVNKBBS-AWEZNQCLSA-N 413.424 2.950 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@]2(CC(N)=O)C(=O)O)N1 587750158 RSNYIQBROWNEHU-APEXYLGGSA-N 413.287 2.838 0 1 HFAF O=C(Nc1nn[nH]n1)[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc21 621477594 OTBLSGSKWBSKGR-ZDUSSCGKSA-N 402.336 2.601 0 1 HFAF COc1cnc2ccc(=O)n(CCN3CCN(Cc4ccc(Cl)cc4)CC3)c2c1 653793243 OFSRQRYFJISGCX-UHFFFAOYSA-N 412.921 2.876 0 1 HFAF CCOC(=O)C1CCN(c2ncccc2[C@H]2NCCc3c(C(=O)O)cccc32)CC1 963125784 UPVMSNWNYYQQHU-FQEVSTJZSA-N 409.486 2.794 0 1 HFAF O=C(NC1CC1)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 1772605994 HSXBLKALHSWOAV-UHFFFAOYSA-N 420.448 2.914 0 1 HFAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4049479 VMRNUWODOIFQFI-IEBWSBKVSA-N 406.841 2.696 0 1 HFAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2cnccn2)C1 4612084 DDCRBIDVIWRUSN-FBBABVLZSA-N 408.502 2.680 0 1 HFAF CNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2c1=O 4928629 PIEATZYHILHHBL-UHFFFAOYSA-N 405.863 2.650 0 1 HFAF Cn1c(=O)n(Cc2ccc(C(=O)Nc3ccccc3N)cc2)c(=O)c2ccccc21 28826545 FEISOLNHAWFPKQ-UHFFFAOYSA-N 400.438 2.583 0 1 HFAF COCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82205159 QPQKTZHDLYKGMB-KRWDZBQOSA-N 402.495 2.626 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCO 82213540 AAUBVHMFGVIUPK-BNZMVHIJSA-N 402.535 2.545 0 1 HFAF O=C(O)c1cnn(-c2nc(=O)c3c(cnn3Cc3ccc(-c4ccccc4)cc3)[nH]2)c1 205421976 MDDXDKLDZZGNIL-UHFFFAOYSA-N 412.409 2.719 0 1 HFAF Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@@H](Cn1ccnc1)C(=O)OC(C)C 473081695 CVZOIBZVGKOLJA-INIZCTEOSA-N 415.881 2.781 0 1 HFAF COC(=O)[C@@H]1Cc2nc3ccc(O)c4c3c(c2C[C@H]1C(=O)OC)-c1ccccc1C4=O 586991328 JKCZNSPZWWTBTN-ZIAGYGMSSA-N 417.417 2.829 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1ccccc1OCC(=O)NC[C@@H]1CCCO1)[C@@H](C2)C3=O 587432075 KDBRBMDTMOHXKH-RGUAHJAXSA-N 423.465 2.858 0 1 HFAF COc1cc2c3c(c1)O[C@]1(C[C@@H](C(=O)O)N(C(=O)OCc4ccccc4)C1)[C@@H](C2)C3=O 587436610 SCXMWOXYQOVKFT-QQMNAOGKSA-N 423.421 2.677 0 1 HFAF CCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438213 NNLBTWKKRMDOJH-KEQGGVEFSA-N 417.458 2.754 0 1 HFAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1N1CCS(=O)(=O)CC1)CC2=O 587494475 XKYIUYLPPQYJFY-FPOVZHCZSA-N 407.532 2.722 0 1 HFAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2cc(Cl)cc(Br)c2)c1O 587940023 ITAZUFQFYIZAIV-SNVBAGLBSA-N 404.600 2.947 0 1 HFAF CN1CCC[C@H]1COc1ccc(Nc2cc(-n3cnc4ncccc43)ncn2)nc1 1772584969 KXBKPNSSZAFEBH-HNNXBMFYSA-N 402.462 2.822 0 1 HFAF CC(C)=CCC/C(C)=C\CCn1cc(CC(C)(P(=O)(O)O)P(=O)(O)O)nn1 1857538547 SAUZAOHWBMALKN-ZROIWOOFSA-N 421.371 2.975 0 1 HFAF CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)c2cccnc2)C1 12192003 CZIQXCCZMGDXAN-OAQYLSRUSA-N 418.515 2.667 0 3 HFAF Cc1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 36387773 FPTAEZOPRXAMDQ-UHFFFAOYSA-N 413.478 2.663 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1 61904494 ADCXXZGPPSYKCO-QGZVFWFLSA-N 404.891 2.577 0 3 HFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2CCS3 838290 XTJPFZHHSZEWPW-QFIPXVFZSA-N 406.463 2.728 0 1 HFAF CC(=O)O[C@H](c1ccc2c(c1)OCO2)[C@@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 14646891 DZEVWDCBSHRAMT-IWMITWMQSA-N 412.394 2.780 0 1 HFAF biogenic CC(C)C[C@@H](NC(=O)COc1ccc(C(=O)COc2ccccc2)c(O)c1)C(=O)O 16027836 ZEIDVTZSXGCZQR-GOSISDBHSA-N 415.442 2.648 0 1 HFAF biogenic NCCCOc1ccc(-c2ccc3[nH]ccc3c2)cc1CNCCN1CCNCC1 22040670 WVRJFVULANTNJW-UHFFFAOYSA-N 407.562 2.557 0 1 HFAF in-vitro NS(=O)(=O)c1cc2c(cc1Cl)CNN(c1ccc(C(F)(F)F)cc1)C2=O 28021470 QQRZWHZHEMEMGG-UHFFFAOYSA-N 405.785 2.671 0 1 HFAF CCOC(=O)[C@H]1CSCN1C(=S)SCc1ccc2nc(C)[nH]c(=O)c2c1 28334037 CPXLBDSTVAJLIM-CQSZACIVSA-N 409.558 2.688 0 1 HFAF O=C(NCc1ncc[nH]1)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1 28655398 BFPFTBFZKQZHPS-UHFFFAOYSA-N 412.881 2.831 0 1 HFAF Cc1cc(C(=O)NN2CCOCC2)nn1Cc1cc(Cl)ccc1OCC(C)C 29042857 ZAWZFFWIYATDFZ-UHFFFAOYSA-N 406.914 2.905 0 1 HFAF C[C@@H](Oc1cccc2nccnc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45261053 RAHAMDOWXJCPRG-IAGOWNOFSA-N 404.470 2.770 0 1 HFAF O=C(NC[C@H]1CCCO1)C1CCN(C2CCN(Cc3ccccc3F)CC2)CC1 55099535 QLJCNTLHKNCGJX-OAQYLSRUSA-N 403.542 2.797 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)OC[C@@H]2CCCN2C)cs1 82074117 IUTNGBDCTWJHML-HNNXBMFYSA-N 417.531 2.918 0 1 HFAF Cn1c(Cc2nc(=O)cc(N3CCOCC3)[nH]2)nc2c(-c3ccccc3)cccc21 84759545 DAIOZRXKBOQYHF-UHFFFAOYSA-N 401.470 2.751 0 1 HFAF CS(=O)(=O)c1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1 96903457 CCXZVZZEXQTCSK-UHFFFAOYSA-N 419.466 2.985 0 1 HFAF O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cn(-c2cccc(OC(F)F)c2)nn1 146976638 PTITVXIWBPULDC-GOSISDBHSA-N 415.400 2.782 0 1 HFAF COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](O)CC2)c(=O)n4C)cn1 261165425 RUSWLTDNJLODMQ-SHTZXODSSA-N 405.458 2.830 0 1 HFAF O=C(c1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1)N1CCN(CCO)CC1 586885974 ASCBUAODQCIYLH-IYBGNGRRSA-N 408.546 2.781 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(C(F)(Br)Br)[nH]c12 587087294 ODIHKBRKGDYQQH-UHFFFAOYSA-N 415.082 2.683 0 1 HFAF O=C(O)Cn1cc(I)c(-c2nc3c4c(ccc3[nH]2)CCCC4)n1 587185377 LKIZQXGYUQUWQR-UHFFFAOYSA-N 422.226 2.994 0 1 HFAF Nc1ccccc1[C@@]1(C[C@H](N)C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576464 ORZIPOLCHMQMBX-XKDCRVNJSA-N 420.421 2.634 0 1 HFAF COC(=O)C1=CN(C(C)C)C(=O)[C@@H]2C(CN3CCN(Cc4ccccc4)CC3)=CC[C@H]12 1857544304 BMGBGEDTJWMFMJ-FYYLOGMGSA-N 423.557 2.674 0 1 HFAF COc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(=O)C(C)(CO)CO)c2)cc1 1857651938 DZRRAGUFMTZLSA-SNAWJCMRSA-N 400.427 2.687 0 1 HFAF O=C(O)C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@H]1Cc1nc2cnccc2[nH]1 2356704948 NZQHMYOJEKGTTG-JKSUJKDBSA-N 408.458 2.519 0 1 HFAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCO 4212826 QALXBRMWPAAHQM-ZWKOTPCHSA-N 408.495 2.835 0 1 HFAF COc1cc(C[C@@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 14437801 SPICWNPCROOQRU-GJZGRUSLSA-N 414.410 2.736 0 1 HFAF biogenic CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(-c4ccccc4)cc23)CC1 22927676 UJNZJFWHEHUMNG-UHFFFAOYSA-N 407.522 2.766 0 1 HFAF COc1cc2c(cc1OC)C1=N[C@H](CN3CCN(c4ccccc4)CC3)CN1C(=O)N2 22940676 UEYZRWUFROWLDW-MRXNPFEDSA-N 421.501 2.502 0 1 HFAF O=C1N[C@@H](c2ccccc2)C2(CCN(C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)O1 28760677 WREWYPQXWXRSTM-QMMLZNLJSA-N 410.470 2.503 0 1 HFAF Cn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4nc5ccccc5o4)CC3)cc21 40957823 REOCLBOAYCAJIV-UHFFFAOYSA-N 404.426 2.705 0 1 HFAF COc1ccc2nc(C)cc(NC(=O)CN3C[C@H](CN4CCCCC4)OC3=O)c2c1 72119820 RPMIINHAVJWCRA-KRWDZBQOSA-N 412.490 2.797 0 1 HFAF O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](c1ccccc1)CN2)C1CC1 82210701 RZUMCJAODIUSOR-GOSISDBHSA-N 420.444 2.561 0 1 HFAF CC[C@](C)(O)/C=C(C)/C=C/C1=CC2=C[C@H]3[C@H](C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1 96086038 YRXFYJLGTKETDE-FZKQGFFFSA-N 400.471 2.886 0 1 HFAF in-vitro O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=O 98083419 OPQCVWLIKQKWEU-UHFFFAOYSA-N 418.419 2.600 0 1 HFAF CCOC(=O)C1=C[C@@H]2C(=O)c3ncccc3C(=O)[C@@H]2C(c2ccc(N(C)C)cc2)=N1 100985947 UOTVBDXYTHODLV-WMZOPIPTSA-N 403.438 2.709 0 1 HFAF CC1=Nc2c(c(=O)n(C)c(=O)n2C)[C@H](c2ccccn2)/C1=C(\O)OCc1ccccc1 101662116 UCWYDGHXMCRCRW-YMNYDYPGSA-N 418.453 2.703 0 1 HFAF CN1CC[C@H](Nc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)C1 146172987 SHANUAHHWNWIQJ-AWEZNQCLSA-N 405.441 2.580 0 1 HFAF CSc1ccccc1N1CCN(CCCCCC(=O)N2CCC[C@H]2C(N)=O)CC1 169310345 JNGQBCKDKFACAP-IBGZPJMESA-N 418.607 2.567 0 1 HFAF CCOC(=O)[C@@H]1C(C)=NC(SC(C)=O)=N[C@H]1c1ccc(OC(C)=O)c(OC)c1 169687160 HGBPMSKCPDVISE-SJORKVTESA-N 406.460 2.951 0 1 HFAF CCc1ccc(-c2n[nH]c3cnc(-c4cnn(C)c4)cc23)nc1N1CCC[C@H](N)C1 205253603 FECWDXPJMOSNMV-INIZCTEOSA-N 402.506 2.910 0 1 HFAF C[C@@H](c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1)N1CC(c2ccc(N(C)C)cc2)C1 205461450 QBUPOLYZNAIZLK-HNNXBMFYSA-N 422.533 2.538 0 1 HFAF CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(C(=O)C5CC5)CC4)ncn3)c2c1 221209699 ITCZGHBUSSDFFQ-UHFFFAOYSA-N 406.490 2.866 0 1 HFAF Cc1cnn(C2(c3nc4nc(N5CCC[C@@H](C(=O)N6CCCC6)C5)ccc4[nH]3)CC2)c1 221408828 XTDHMDPTMZTEEZ-QGZVFWFLSA-N 419.533 2.839 0 1 HFAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)c3ncncc3N)cc2F)cn1 224806511 LAXPARCSJLCJQX-UHFFFAOYSA-N 422.445 2.737 0 1 HFAF CC(C)(O)[C@@H](O)/C=C/[C@@](C)(O)[C@H]1CC[C@@](C)(O)[C@@H](OC(=O)/C=C/c2ccccc2)C1 238751057 DRYXTBFDXUXKCP-DOWHKZMHSA-N 418.530 2.602 0 1 HFAF COc1cc2nc(-c3cccc(C(=O)N(C)C)c3)nc(N3CCOCC3)c2cc1OC 299867990 ZBQYLLPVKDIKDW-UHFFFAOYSA-N 422.485 2.852 0 1 HFAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 299877019 GPIZCMRDDXXRNZ-RNQOJCNYSA-N 420.550 2.983 0 1 HFAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1ccc(Br)cc1O)[C@@H](C2)C3=O 587413346 MWKXXFHRDCYNCI-SGTLLEGYSA-N 405.200 2.891 0 1 HFAF O=C1Oc2ccccc2C(=O)[C@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccco1 587561308 PQRACMXRJTTXCS-WMLDXEAASA-N 417.377 2.773 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(O)c(C(N)=O)cc32)N1 587751878 ZMLJNNOWKPTWFO-UGZDLDLSSA-N 420.282 2.902 0 1 HFAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3C3(CCN(c4cnccn4)CC3)N12 962674254 VYIJTBFQDDTEKG-HSZRJFAPSA-N 403.486 2.619 0 1 HFAF CN1C(=O)C[C@@H]2CN[C@@](C(=O)O)(c3ccc(Br)s3)c3cccc1c32 963027507 OJFZRETVBSRPSQ-VVVCHXIZSA-N 407.289 2.892 0 1 HFAF COC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccccc4)CC3)c(OC)cc2c1=O 1772620411 OFCHLUGWFKWEJF-UHFFFAOYSA-N 421.497 2.641 0 1 HFAF C=CC(=O)NC[C@@H]1CNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn2C1 1772641627 ZXNOOWFWHQNMAY-OAHLLOKOSA-N 417.469 2.785 0 1 HFAF C[C@H]1CO[C@H](c2ccc(=N)[nH]c2)CN1C[C@@H]1C[C@H]1CNC(=O)c1cc2ccccc2[nH]1 1857552896 QKMCUEOKZNEZFG-BCSOYYNPSA-N 419.529 2.803 0 1 HFAF O=S(=O)(/C=C/c1ncccc1F)c1ccc(OCCCN2CCOCC2)cc1 1857564873 LSEHVCGMSFHAEG-LZYBPNLTSA-N 406.479 2.766 0 1 HFAF CCNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(O)ncnc4c3)c2)cc1 1857585362 QOQDGKUEBUZIGE-UHFFFAOYSA-N 421.482 2.945 0 1 HFAF COc1ccc(Cl)cc1O[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@@H]1C 1857649567 JSEMZWQCXWGYNX-ZMZPIMSZSA-N 411.863 2.918 0 1 HFAF Cc1csc(NC(=O)[C@H]2CCC[C@H](NCc3cccnc3)CN(C)C(=O)C2)n1 2356402965 WFWFLDHGHCCHEC-IRXDYDNUSA-N 401.536 2.592 0 1 HFAF O=C(NCc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(-c3ccccn3)on2)CC[C@H]1O 2356475164 QXVSEVPKUYUYMF-UZKOGDIHSA-N 422.485 2.687 0 1 HFAF CN(C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1)c1ccccc1 2356527300 CDGOERLIBLLKCC-YQVWRLOYSA-N 405.589 2.873 0 1 HFAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356818255 DSBBWSIDXWGUHJ-QDRCKXFKSA-N 409.621 2.820 0 1 HFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3nccs3)cc2C[C@@H]1C 4034946 XLJGSKXSJOLOJI-LBPRGKRZSA-N 407.517 2.633 0 3 HFAF COc1ccc(-c2noc(-c3ccc(F)cc3Cl)c2C(=O)NC[C@@H](O)CO)cc1 774470 ZCVBJWXSDYEWNB-CYBMUJFWSA-N 420.824 2.893 0 1 HFAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCOCCO 4310635 DMKWVKHOVUCENY-RTWAWAEBSA-N 422.522 2.843 0 1 HFAF CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)n1ncn2c(cc3occc32)c1=O 8965093 KLPKWNKYSRORNL-HIFRSBDPSA-N 422.441 2.842 0 1 HFAF O=Cc1ccc(O)c(-c2cc([C@@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)ccc2O)c1 15217494 BGNQVVFWQJYTCP-VXKWHMMOSA-N 408.362 2.666 0 1 HFAF biogenic O=C(c1ccco1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1 18180524 QODHDWIEBSNHMB-UHFFFAOYSA-N 422.420 2.727 0 1 HFAF N#Cc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H](n4cc(-c5ccccc5)nn4)CO[C@H]32)c1 25418110 XLAFZBQPFZQYQA-WOZUAGRISA-N 417.425 2.773 0 1 HFAF biogenic CC[C@H]1CN(C(=O)N2CCOCC2)CC[C@@H]1CC(=O)NCc1ccccc1OC 25429401 IETOUBYBANEGCF-ZWKOTPCHSA-N 403.523 2.502 0 1 HFAF biogenic O=c1oc2cc(Br)cnc2n1CCN1CCN(c2ccccc2)CC1 27557574 SYYLHCYCFMXSON-UHFFFAOYSA-N 403.280 2.574 0 1 HFAF CCOC(=O)N1CC[C@@H]2c3c(nc(-c4ccc5c(c4)OCCO5)[nH]c3=O)S[C@@H]2C1 28523285 SWEFGEYTCNKVOX-SWLSCSKDSA-N 415.471 2.628 0 1 HFAF CNC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC(=O)[C@@H]1CO[C@H](c3ccoc3)C[C@@]12C 40567047 ATCVFCAYHXMHAD-AXYIOXFOSA-N 417.502 2.699 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C)C[C@H]1C 95688822 PIHZSTWBUFPGGZ-GQIGUUNPSA-N 420.554 2.652 0 1 HFAF C/C(=C\CC/C(C)=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1)CO 95911606 OIPUYBHQDRXDMA-XMSDZGCQSA-N 421.559 2.948 0 1 HFAF biogenic,in-vitro COC(=O)c1ccc(OCCNCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 96928276 WFSCQBIILBXXDP-UHFFFAOYSA-N 418.449 2.891 0 1 HFAF CS(=O)(=O)NCc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1 169702907 FOJPTABWHWIDRG-UHFFFAOYSA-N 400.485 2.986 0 1 HFAF O=C([C@@H]1CCCN(c2cnc3nc(-c4ccnc(C5CC5)n4)[nH]c3n2)C1)N1CCCC1 221404930 NZXNZJFGTGNPMJ-OAHLLOKOSA-N 418.505 2.526 0 1 HFAF O=C(O)c1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2cc1F 586947469 ZRKAQVBGFNEDNU-LBPRGKRZSA-N 419.434 2.525 0 1 HFAF O=[S@@](CCCc1nc2c(O)nc(S)nc2[nH]1)c1ccc(Br)cc1 586960593 WEFSVRNOXNMYHX-QHCPKHFHSA-N 413.322 2.850 0 1 HFAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4nc(Br)c[nH]c-4n3)cc12 587038871 UHBUBQVMOVKDNN-SSDOTTSWSA-N 420.296 2.815 0 1 HFAF Cc1cccc(OCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1C 587564533 VJZMGTLRTKAXAF-UHFFFAOYSA-N 401.488 2.780 0 1 HFAF CCC12CN3CCN(CC(C3)[C@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)C2 587791578 MDXRCOUQRGHUDT-CAPUDQFUSA-N 408.359 2.975 0 1 HFAF CC(C)[C@@]1(CS(=O)(=O)N(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587843485 ZSTCILNKDDMDHY-MEDUHNTESA-N 407.349 2.865 0 1 HFAF CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4cccnc4)n3n2)CC1 653751704 JXSPMVJUQGQTOQ-UHFFFAOYSA-N 414.469 2.939 0 1 HFAF C[C@@H](C(=O)N1CCN(c2ccccc2C(F)(F)F)CC1)N1C(=O)CC(C)(C)C1=O 653784864 KIVFILUNQMCUGU-ZDUSSCGKSA-N 411.424 2.528 0 1 HFAF CCn1ncc2c(F)cc(C(=O)Nc3nnc([C@@]4(C)CCN(C(C)=O)C4)s3)cc21 653850838 UIGLMPYLQNQNPL-IBGZPJMESA-N 416.482 2.809 0 1 HFAF C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 1857556412 SGQWBBAYIWGBMQ-KKSFZXQISA-N 407.518 2.984 0 1 HFAF C[C@@H]1CCCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857588700 VJNZBZZDDRZSJH-AEFFLSMTSA-N 401.532 2.894 0 1 HFAF CCCCNC(=O)[C@H](C(C)=O)N(CCc1ccccc1)C(=O)C(=O)c1cccs1 205863141 YJDUINZFLHRSKS-IBGZPJMESA-N 414.527 2.876 0 3 HFAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4053194 QYHGHVQIQNAHFM-SYYKKAFVSA-N 421.497 2.962 0 1 HFAF O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1 4238658 NKAHGXMHSIEYNA-UHFFFAOYSA-N 418.526 2.567 0 1 HFAF CCCCCNC(=O)CCC(=O)N[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26493875 MNYAANKXGZXDQZ-YIEUNGGTSA-N 408.539 2.936 0 1 HFAF COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCN 28822211 XVOQTORUXKVLEI-UHFFFAOYSA-N 416.844 2.772 0 1 HFAF CCCCCc1ccc(-c2cc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4F)c(=O)nc3o2)cc1 45253424 SCFMLLXYJTVSKF-ANTGDGSKSA-N 416.449 2.978 0 1 HFAF Cc1cc([C@H]2CCCN2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 73196429 ZQGNSPWUEMSBGT-GOSISDBHSA-N 420.473 2.789 0 1 HFAF CCOC(=O)C1=C(COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)NC(=O)N[C@@H]1C 102321110 ZECJKVIUPNJVAA-RJADONNOSA-N 410.898 2.626 0 1 HFAF COCCCNC(=O)c1sc2ncnc(Nc3cc(C)cn(C)c3=O)c2c1C 299865255 TVHUSSZJFHMVIB-UHFFFAOYSA-N 401.492 2.517 0 1 HFAF COc1cc(-c2nc3c(S)nc(S)nc3[nH]2)ccc1OCC(=O)NC(C)C 587217789 GAVYYEIWMGFAJR-UHFFFAOYSA-N 405.505 2.509 0 1 HFAF Nc1cccc2c1OC(c1nn[nH]n1)=C[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587527767 XARDDSNSIDRZKK-QFIPXVFZSA-N 401.426 2.955 0 1 HFAF CNC(=O)COc1ccc([C@@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1OC 962631017 IXWVLOGGILMUFV-JLCFBVMHSA-N 414.502 2.803 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nnc(-c2cccc(F)c2)o1 1772610893 ILNTZEINCNMYCW-GYSYKLTISA-N 414.397 2.545 0 1 HFAF CCCN1CCc2sc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)cc2C1 1857557656 PIKBRIOJLJAAMO-FQEVSTJZSA-N 413.587 2.665 0 1 HFAF CC1(C)C[C@@H]2OC(=O)[C@H](Cc3ccccc3)N=C2[C@]23C(=O)O[C@@H]4OCC(=CC[C@@H]12)[C@@H]43 2356722831 RBSOENWVDSWYOE-BJCNGCFASA-N 407.466 2.856 0 1 HFAF Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc4C3)cc2s1 3958628 YXEMRSDIVTVVBW-UHFFFAOYSA-N 415.540 2.810 0 3 HFAF COc1cccc(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@@H]3C2)c1 205220693 JCDAMVYXVMOWGK-CZUORRHYSA-N 410.854 2.911 0 3 HFAF CC(C)(C)c1ccc(/C=C/NC(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)cc1 28251093 DQYKBGOBMGJYNT-JRAQEUBKSA-N 417.531 2.770 0 1 HFAF Cc1ccc(NC(=O)OCc2ccccc2)c(C(=O)N[C@@H](CC(=O)O)C(=O)CF)c1 28825302 NNNFOBXDUHWEQN-KRWDZBQOSA-N 416.405 2.855 0 1 HFAF CC(C)CCNC(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc1ccccc1 49072345 AVRDGQDCNJMOMJ-SFHVURJKSA-N 416.493 2.700 0 1 HFAF CCC(=O)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)Nc1cccc(OC)c1)C2 95794845 LFJNQNFSRXKIEY-PZJWPPBQSA-N 409.486 2.678 0 1 HFAF COC(=O)[C@@H]1[C@@H](c2ccc(N)c(I)c2)C[C@@H]2CC[C@@H]1N2C 100739563 MVPPCIDUAFXDAL-IDTSFGKNSA-N 400.260 2.613 0 1 HFAF Cc1cc(-c2nnc[nH]2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)CC(=O)N2 113193541 MQKOPINQZVDCFE-UHFFFAOYSA-N 419.489 2.812 0 1 HFAF O=C(Nc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1)c1cnccn1 219765202 ODBKVNVAILHDIT-FQEVSTJZSA-N 404.470 2.527 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4ncccc4c3[nH]2)[C@@H](C)O)cc1 586938240 VOUTUBBIKGFGBZ-KZULUSFZSA-N 412.471 2.520 0 1 HFAF CC(=O)N[C@H](Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)c1ccc(C)cc1 587216833 OFWBQECNDUGQLU-QGZVFWFLSA-N 400.504 2.542 0 1 HFAF O=C(O)c1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(=O)N2 587598912 YWXWVPXZBUWOKV-VGOFRKELSA-N 403.346 2.900 0 1 HFAF Cc1cccc(CC(=O)N2CCN(c3cc(NCCN)c4ccccc4n3)CC2)c1 653837928 RVORGUXNPHOPOK-UHFFFAOYSA-N 403.530 2.805 0 1 HFAF C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3ccnn3C3CC3)cs2)CO1 1772587318 LDANGPADBQPDMH-LDLUMPKVSA-N 418.548 2.818 0 1 HFAF CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3F)c3ccccc23)CC1 1772648828 UNSBRKQBJSWJJM-UHFFFAOYSA-N 405.470 2.904 0 1 HFAF COc1cccc2c(C(=O)NCc3cccc(Cc4cccnc4)n3)nc(N)nc12 1772653258 PRBWHEZLZLJYIT-UHFFFAOYSA-N 400.442 2.531 0 1 HFAF Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(-c3nnc(O)o3)cc(=O)n(C3CC3)c12 1911574908 DSUCMBPTOZZVNH-NWDGAFQWSA-N 413.453 2.713 0 1 HFAF O=C1c2c(Br)sc(Br)c2[C@H](NC(=O)C(F)(F)F)[C@@H]1O 1638265 NTDRHDWPJJMJNF-UCORVYFPSA-N 423.004 2.550 0 1 HFAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1OC 4040759 KXNBVWUFFQHCIZ-AGHHOFFYSA-N 411.502 2.740 0 1 HFAF O=c1[nH]c(=O)n(COCCO)c(Sc2ccccc2)c1Sc1ccccc1 6581715 SOZIWWWURYKOKI-UHFFFAOYSA-N 402.497 2.805 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@H](C)CO)O4 13358335 UXVPFQNHKHDTRK-NTPMGQCNSA-N 412.438 2.756 0 1 HFAF biogenic COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1)CCC2 13608872 RNQBSGBIXRVGAB-UHFFFAOYSA-N 420.465 2.707 0 1 HFAF CCS(=O)(=O)n1cc(C(=O)[C@@H]2CS[C@@H](c3cccnc3)N2)c2ccccc21 13737473 SDJLWIFRZRMKAI-LPHOPBHVSA-N 401.513 2.821 0 1 HFAF CCCC[C@H](CC)CN(CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 28875137 VYTGWQYKJDMFQU-GNVSMLMZSA-N 415.571 2.894 0 1 HFAF CC(C)/N=c1\c(O)c(O)\c1=N/C/C=C\COc1csc(CN2CCCCC2)c1 29472990 JELBJGJGWQYCCI-RBAKBWKASA-N 403.548 2.866 0 1 HFAF CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(CN)ccc21 40973423 ARDVVVHRXGYORG-UHFFFAOYSA-N 410.503 2.970 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(C(=O)C2CCC2)CC1 95661090 QSMKFUVEAIGHKC-FQEVSTJZSA-N 411.546 2.826 0 1 HFAF COc1cc2c(cc1OC)[C@@]13ON=C(c4ccc(OCCO)cc4)[C@@H]1CCN3CC2 95665735 BPNQENHHJGANIV-MBSDFSHPSA-N 410.470 2.540 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@H](C)CO2 95689709 PRQHOYZGRSXLAM-JXXFODFXSA-N 420.554 2.654 0 1 HFAF O=C(c1cccc(F)c1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCC1 95797753 KMDIIFLOZBHZRC-SFTDATJTSA-N 408.473 2.807 0 1 HFAF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874916 PCYHNEHKQZPWLJ-ZRBLBEILSA-N 414.571 2.928 0 1 HFAF O=C(Nc1ccccc1)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95904853 WGZOZTWGDONNAT-UXPWSPDFSA-N 415.465 2.676 0 1 HFAF CCCCN1C(=O)C[S@@](=O)[C@@H]1c1ccc(OCCN(C)c2ccccn2)cc1 96906209 SESCKDDVRGQGAD-PIKZIKFNSA-N 401.532 2.986 0 1 HFAF O=C(OCN1C(=O)C2=C([C@H]3CC[C@H]2C3)S1(=O)=O)c1c(Cl)cccc1Cl 101257507 AAEYGVNCMBCJDC-IUCAKERBSA-N 402.255 2.964 0 1 HFAF COc1ccccc1[C@@H]1C2=C(O)c3ccccc3C2=Nc2c1c(=O)n(C)c(=O)n2C 104041488 GYFJSSQDHNHNQL-MRXNPFEDSA-N 401.422 2.642 0 1 HFAF COc1cccc(CN2C(=O)c3ccccc3[C@@]2(O)c2ccc3c(c2)NC(=O)CO3)c1 116252569 JDVCGAJFPQHGNY-DEOSSOPVSA-N 416.433 2.876 0 1 HFAF N[C@H]1C[C@@H](N2Cc3cnn(-c4ncccn4)c3C2)CCO[C@@H]1c1cc(F)ccc1F 144194570 IKCBUWKIWWSWRR-ZAAXVRCTSA-N 412.444 2.504 0 1 HFAF CCCCCNC(=O)CCNC(=O)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169370423 GWAHPQKDTMXRNA-XHUXWKOLSA-N 408.539 2.794 0 1 HFAF CNC(=O)c1c(NC(=O)c2nc(C(C)C)ncc2Nc2cccc(F)c2)cnn1C 169701811 DTFVXMKHFXEUGR-UHFFFAOYSA-N 411.441 2.828 0 1 HFAF COc1ccccc1N1CCN(c2ncnc3c2nc(O)n3-c2ccccc2)CC1 653717873 SIIFXVJNDOYOQD-UHFFFAOYSA-N 402.458 2.856 0 1 HFAF Cn1cc(-c2cc(N)ncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1 1772655192 LTTBKIXEMZXGLB-QPJJXVBHSA-N 418.501 2.548 0 1 HFAF O=C(NC1CCOCC1)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857752421 PADCBPOFYJCNLG-HSZRJFAPSA-N 418.497 2.935 0 1 HFAF COc1ccc(C(=O)O[C@@H]2[C@H](O)[C@](C)(O)CC[C@]3(O)[C@H](C(C)C)CC[C@]23C)cc1 2356406808 HNTFTOLMZPFJLG-HODOBFETSA-N 406.519 2.930 0 1 HFAF C[C@@H]1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O 2356440264 UKFJJQFTYRFTPB-URTVVVEISA-N 401.503 2.515 0 1 HFAF CN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1cccc2nsnc12 4101162 SHYIYUFHQLPFCD-UHFFFAOYSA-N 414.871 2.743 0 3 HFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 767084 FEIIVMGZLGSCFM-ZEYPLWLESA-N 421.497 2.914 0 1 HFAF COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(C)=O)cc2c1OCO2 13379058 LGVCEIBVKNARBM-SFTDATJTSA-N 424.497 2.657 0 1 HFAF biogenic COCCOc1ccc(C(=O)N[C@@H]2CN(CC3CCCCC3)CCC[C@H]2O)cc1 15672203 JZKWERWIPGGKIC-FGZHOGPDSA-N 404.551 2.847 0 1 HFAF biogenic CC[C@H](C)[C@H](N)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1 29211891 KPTOIJVYPGCLGZ-YWZLYKJASA-N 403.958 2.818 0 1 HFAF COc1ccccc1CNC(=O)C[C@H]1CCCCN1c1ccnc(-n2ccnc2)n1 35274913 MQLMLAGRRODONI-GOSISDBHSA-N 406.490 2.736 0 1 HFAF O=C1CN(Cc2ccc(F)cc2)C[C@H]2[C@H](c3ccc(Br)cc3)[C@H](CO)N12 95866997 HBIHNORSJXROMV-BJLQDIEVSA-N 419.294 2.759 0 1 HFAF C[C@@]1(c2cccc(CC(=O)c3cnc(OC[C@H]4CCO4)cn3)c2)CCSC(N)=N1 96172046 DBAYRHKBAVTUAO-IERDGZPVSA-N 412.515 2.737 0 1 HFAF Cn1nc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)O)s2)c2ccccc2c1=O 96930084 SQHKYCYJBMTPCU-UHFFFAOYSA-N 420.450 2.936 0 1 HFAF COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1 169312494 JCYZOYYFUNAVJA-UHFFFAOYSA-N 422.493 2.534 0 1 HFAF CN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCCC3)CC4)cc2)CC1 198989602 VVPZPJBBQACWCM-UHFFFAOYSA-N 406.578 2.744 0 1 HFAF O=C(c1ccc(-c2ccc3cnccc3c2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 218682162 SEFIRGUYCMSQKT-UHFFFAOYSA-N 401.466 2.711 0 1 HFAF C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F 219662157 WGFFOASKSASUPL-JTDSTZFVSA-N 403.364 2.581 0 1 HFAF O=C([C@@H]1CCCN(c2ncc3[nH]c(-c4ccnc(C5CC5)n4)nc3n2)C1)N1CCCC1 221405305 AHNFZUJSNJHMEM-OAHLLOKOSA-N 418.505 2.526 0 1 HFAF COc1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2n1 586943094 VHGGCPSXNRZZAV-UHFFFAOYSA-N 401.275 2.794 0 1 HFAF COc1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(Cl)c1O 587045746 FOOQWBHCPJGEFJ-UHFFFAOYSA-N 423.878 2.618 0 1 HFAF O=C(O)[C@H]1C[C@]2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587353154 NZKAVFHGGMPLTQ-QJLMEOIESA-N 400.358 2.824 0 1 HFAF COc1cc2c3c(c1)O[C@]1(COC14CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O 587441676 GTEDIYUFUFYQEX-OYHNWAKOSA-N 401.459 2.981 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nnc(-c2ccc(F)cc2)o1 1772611859 PAHVPGBAKFTYHR-WDMOLILDSA-N 414.397 2.545 0 1 HFAF O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCNCCCNC1CC1 1857537940 VQDUAGMVGFTRGD-UHFFFAOYSA-N 422.573 2.927 0 1 HFAF CNC(=O)[C@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)CCCn1c(C)ccc1C 2356689680 SUCIGQDHKPVNFP-LJQANCHMSA-N 413.518 2.602 0 1 HFAF CC(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@]2(C)CCC[C@@](C)(O)[C@@]23OC(C)(C)[C@@H]1[C@@H]3O 2356708506 RYSYZOACUZFMTN-KFZANIOBSA-N 418.530 2.983 0 1 HFAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@]12Cc1c(O)cc(C=O)c(C(=O)O)c1O2 2356803596 XGUFMAUYGBDFJS-LOMVZQGDSA-N 418.486 2.781 0 1 HFAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@H](c1cccs1)N(C)C2=O 4079316 VMBDWBDYZDWTQT-MOPGFXCFSA-N 416.499 2.535 0 3 HFAF CCOC(=O)c1ccc(CNC(=O)[C@@H]2CCC(=O)N(Cc3cccc(OC)c3)C2)o1 12835740 ACGJBEKKUPLINI-MRXNPFEDSA-N 414.458 2.520 0 3 HFAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C1 46021295 MGDMORUJDVQMIX-KRWDZBQOSA-N 417.506 2.745 0 3 HFAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)NCC2CCOCC2)O3)cc1 61908763 JCYFVNHLUHXKTD-QHCPKHFHSA-N 409.486 2.943 0 3 HFAF CCOC(=O)N1CCN([C@H](C(=O)NC2CCCC2)c2cccc(OC)c2OC)CC1 199247762 MKJAFMJJTWWRAS-IBGZPJMESA-N 419.522 2.578 0 3 HFAF COc1cc([C@@H]2OC[C@]3(OC(C)=O)[C@H]2CO[C@@H]3c2ccc(O)c(OC)c2)ccc1O 899928 NATDFORNCKZPCI-RWXMBLCBSA-N 416.426 2.876 0 1 HFAF in-man Cc1nn(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)c(=O)c2ccccc12 1903960 LKZCTOQTOWSTJJ-SFHVURJKSA-N 409.467 2.678 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1CC[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 3637090 OZZXOUBEEJVMRP-XAZSVGOPSA-N 408.347 2.565 0 1 HFAF COC(=O)CCc1ccccc1S(=O)(=O)N(CCC(=O)OC)Cc1ccccc1 13830061 XTSCRXSHVPKHLS-UHFFFAOYSA-N 419.499 2.546 0 1 HFAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccccc4)CC3)[C@H]1CO2 26645413 VUTLJDGDPMZCOA-XXBNENTESA-N 423.513 2.633 0 1 HFAF CC(C)(C)c1ccc(/C=C/NC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc1 28251105 DQYKBGOBMGJYNT-XQNFUTKTSA-N 417.531 2.770 0 1 HFAF O=C(NCCCCNN1C[C@H]2CC[C@@H]1C2)c1ccc(I)cc1 28702547 OQYLMAWPSUARMQ-XJKSGUPXSA-N 413.303 2.790 0 1 HFAF O=C(Cc1ccncc1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1 84617178 FQQDMFYPTNWKAM-UHFFFAOYSA-N 403.417 2.580 0 1 HFAF O=c1nc(N(CCCCO)Cc2cccc3ccccc23)cc(N2CCOCC2)[nH]1 95553269 MKRMWKWDMTZJOB-UHFFFAOYSA-N 408.502 2.539 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C)C[C@H]1C 95693623 AADVJQLQUVDEBP-QINHECLXSA-N 420.554 2.652 0 1 HFAF O=C(Nc1ncccc1N1CCNCC1)c1csc(-c2ccc3c(c2)CCO3)n1 96269612 FNZUBLMCAXMLQC-UHFFFAOYSA-N 407.499 2.802 0 1 HFAF Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2nc([S@](C)=O)[nH]c2c1 219546021 MXJYYJYMIULODU-MHZLTWQESA-N 422.532 2.793 0 1 HFAF NS(=O)(=O)c1ccc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2c1 587042002 GOQCPKHYVUDVMR-AWEZNQCLSA-N 408.892 2.519 0 1 HFAF CCOC(=O)C[C@@]1(c2cncn2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577053 LRFBOZUZNBXDFJ-KNQAVFIVSA-N 408.410 2.936 0 1 HFAF COC(=O)c1cc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c[nH]1 963154406 XLUPCPCAGNFKMZ-CHWSQXEVSA-N 407.448 2.594 0 1 HFAF Cc1ccc2occ([C@@H](c3nnnn3Cc3ccccc3)N3CCOCC3)c(=O)c2c1 20098661 OSOUQWMWBWMQBK-NRFANRHFSA-N 417.469 2.558 0 3 HFAF Cc1c(C(=O)N2CCCCC2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12 2477409 FSKNJNXDAHXTFK-CQSZACIVSA-N 416.547 2.794 0 1 HFAF Cc1ccc(C(=O)[C@@H](C)OC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)cc1 6199298 PHFVBFGLQBLXIV-ZRAHSAEBSA-N 407.466 2.553 0 1 HFAF C[C@@H]1Cc2ccccc2N1C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(=N)N)cc1 13493921 FALYIDUHLHVLSL-BEFAXECRSA-N 402.498 2.901 0 1 HFAF CCN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947779 LQQDCUFPVNODMD-ACRUOGEOSA-N 415.484 2.952 0 1 HFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc(N)cc4)cs3)[C@H](C)[C@H]12 26675078 SLCWBILLDHKNPP-HFOBELJZSA-N 417.512 2.638 0 1 HFAF COCCN1CC(=O)N2[C@@H](c3cccc(C)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771539 LSCLDHJUDXSUFI-OFNKIYASSA-N 403.482 2.808 0 1 HFAF biogenic COC(=O)c1cc([C@@H](O)CN[C@@H](C)CCc2ccc3c(c2)OCO3)ccc1OC 26994178 PVRHUQYRYRENEG-KSSFIOAISA-N 401.459 2.855 0 1 HFAF C[C@@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1F 28224907 LTYHVZKKAHOLFU-XLKFXECMSA-N 421.350 2.781 0 1 HFAF COCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccc(F)cc2)n1 82140340 RKHFAJUMRKURQC-UHFFFAOYSA-N 424.432 3.000 0 1 HFAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCC3CCCCC3)c(-c3ccco3)n2)C1 82141962 XLNFWAAXHLLXOF-MRXNPFEDSA-N 411.506 2.748 0 1 HFAF COc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccco3)nn4C)C2)c1 82195998 AYMNXUPKKQJTCL-UHFFFAOYSA-N 404.426 2.729 0 1 HFAF NS(=O)(=O)Oc1ccc(NC(=O)Nc2c(F)cc(F)cc2Br)cc1 84655137 JQNKTKMEJUJUJM-UHFFFAOYSA-N 422.207 2.954 0 1 HFAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1 88260729 YJDHDQCMIJFMCA-GOTSBHOMSA-N 414.571 2.995 0 1 HFAF COc1ccc(CN([C@H](C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F 95556044 WVUIQQXGZAXCNR-LLVKDONJSA-N 400.859 2.552 0 1 HFAF C/C=C/c1ccc2c(c1)O[C@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95702204 YCIKGGMXARRCTQ-BHKDKARYSA-N 422.591 2.830 0 1 HFAF COc1cc(-c2nc(CSc3nc(N)nc(N)n3)cs2)ccc1OCCF 96283888 WHEQXLIIKBZBJO-UHFFFAOYSA-N 408.484 2.809 0 1 HFAF C[C@@]1(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)COCC(N)=N1 113660358 AWWAZUFXKKZKCD-KRWDZBQOSA-N 407.243 2.838 0 1 HFAF CC1(C)O[C@@H]2O[C@@H](Cc3cn4ccccc4nc3=O)[C@H](OCc3ccccc3)[C@@H]2O1 169326958 UZKQGHSZMIRTFW-UTYWTXRGSA-N 408.454 2.699 0 1 HFAF Cc1nc([C@@H](NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)C2CC2)no1 207735575 DTUQXJLSDVPMLV-INIZCTEOSA-N 419.432 2.898 0 1 HFAF CCS(=O)(=O)c1ccc2nc(CNS(=O)(=O)/C=C/c3ccc(C)cc3)[nH]c2c1 586941992 YXMPPAZIEOUSFT-ZHACJKMWSA-N 419.528 2.755 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587590181 RSFKKPAUGUJQSB-CVDCTZTESA-N 421.405 2.546 0 1 HFAF CCOC(=O)C[C@@]1(C(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587797030 LLLKNCPELZKOSE-DYZYQPBXSA-N 402.260 2.834 0 1 HFAF O=C(O)c1cccc(NC(=O)[C@@H]2C[C@@H]3C(=O)C[C@@H](c4ccccc4)C[C@@H]3NC2=O)c1 618016557 AYYRSWPCQCGQPV-WNHJNPCNSA-N 406.438 2.591 0 1 HFAF CN1C(=O)C[C@H]2CN[C@@H](c3cnc(O)c(I)c3)c3cccc1c32 963033882 VLVROVWETZDTAZ-FVMDXXJSSA-N 421.238 2.535 0 1 HFAF CN(CCc1nc2ccccc2[nH]1)CCc1nc(C(=O)NCc2ncccc2F)co1 1857556517 HIUWMVYLJFKBQK-UHFFFAOYSA-N 422.464 2.732 0 1 HFAF O=C(O)C[C@H]1CCN(C(=O)C2CCOCC2)C[C@@H]1Cc1nc2ccc(F)cc2[nH]1 2356302679 OKNWNIUOZCAOEM-CABCVRRESA-N 403.454 2.611 0 1 HFAF COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1Cc2c(cc3c(c2OC)OCO3)CN1C 2356460935 PLPRGLOFPNJOTN-KSSFIOAISA-N 413.426 2.709 0 1 HFAF CC(C=CC(=O)N[C@@H](CCC(=O)O)C(=O)O)=C[C@@H](C)C(=O)c1ccc(N(C)C)cc1 2356716443 MROXIWXRMZGHLJ-QAPCUYQASA-N 416.474 2.508 0 1 HFAF Cc1sc2ncn(CC(=O)NCCCC(=O)NC3CCCCCC3)c(=O)c2c1C 2493839 IXZDNZCFTWRURO-UHFFFAOYSA-N 418.563 2.810 0 1 HFAF CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N[C@@H]1CCCC[C@@H]1C 5068000 MYWXEAVGQMULNC-WOSRLPQWSA-N 410.565 2.689 0 1 HFAF COCCCN1C(=O)C[C@](CC(=O)NC2CCCCC2)(c2ccccc2C)C1=O 11970184 CSORRGSYRSZJEP-HSZRJFAPSA-N 400.519 2.867 0 1 HFAF Cc1cccc(COc2nn3c(-c4ncn(C)n4)nnc3c3c2C2CCC3CC2)n1 13580828 PICPHNNZLXDLOF-UHFFFAOYSA-N 402.462 2.957 0 1 HFAF COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@@H](C)[C@H]3C)nc(N)c2cc1OC 13826096 SIFKQOWGMIEMLH-QWHCGFSZSA-N 411.462 2.562 0 1 HFAF COc1ccc(C(=O)OC[C@H]2[C@@H](O)CO[C@H]2c2ccc(OC)c(OC)c2)cc1OC 14585255 NOFBZKYDNAOAQJ-QYWGDWMGSA-N 418.442 2.626 0 1 HFAF O=C(O)C[C@@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12 25985506 FBAGFKRGNNZVRT-IGXNXKSNSA-N 422.416 2.683 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2ccc(F)cc12 28826952 PAQRKQUUKFOMSK-CQSZACIVSA-N 401.463 2.842 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1CC[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 36287138 OZZXOUBEEJVMRP-TXUMCGTDSA-N 408.347 2.565 0 1 HFAF CCn1c2c(c3ccccc31)S(=O)(=O)N(C)C(C(=O)Nc1nccs1)=C2O 40526506 PACYTLIVPBBJQH-UHFFFAOYSA-N 404.473 2.617 0 1 HFAF CC(C)Oc1ccc([C@@H](NC2CCN(S(C)(=O)=O)CC2)c2cccnc2)cc1 72103076 CAKCSXIEQIYSIC-OAQYLSRUSA-N 403.548 2.972 0 1 HFAF COc1ccc(C[C@H]2CCn3cc(nn3)COC[C@@H](c3ccccc3)NC2=O)cc1 95664332 ULAPSIWOROLXDY-KNQAVFIVSA-N 406.486 2.923 0 1 HFAF O=C1N[C@@H](Cc2ccccc2)COCc2cn(nn2)CC[C@H]1Cc1cccc(F)c1 95665134 XYBJQDHELIASLV-FPOVZHCZSA-N 408.477 2.924 0 1 HFAF COC/C=C1\CN2[C@H]3C[C@@]45C(=Nc6cc(OC)c(OC)c(OC)c64)OC[C@@H]3[C@H]1C[C@@H]25 101479430 NAVUUBORSSPTFW-ZTUOXQEMSA-N 412.486 2.689 0 1 HFAF CS(=O)(=O)c1ccc(O[C@H]2c3cc(F)cc(Cl)c3C[C@@H]2N2CCNCC2)cc1 118266624 NOCAUGNFTHCBOS-PMACEKPBSA-N 424.925 2.833 0 1 HFAF COc1ccc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)cc1OC 238778867 YJINBIPHZOTKQM-SJLPKXTDSA-N 400.383 2.692 0 1 HFAF O=C(NCc1nc2c(Br)cnc(Br)c2[nH]1)c1cscn1 587027436 DCPVANSVKMZDRN-UHFFFAOYSA-N 417.086 2.869 0 1 HFAF CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)n1ncc2ccc(Cl)cc2c1=O 587653689 DNSIAPVFXVULCT-HNNXBMFYSA-N 417.853 2.549 0 1 HFAF CCOc1cc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc1C 587779972 KMCBZPSOFOQDTG-UHFFFAOYSA-N 408.502 2.687 0 1 HFAF O=S(=O)(c1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1)N1CCOCC1 587781433 VDLLDCRWXAHLNL-QPJJXVBHSA-N 413.499 2.814 0 1 HFAF CCOC(=O)[C@@H]1C[C@@H]2[C@@H](OC(C)=O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1 1772646486 AZTJVKFRGNJGSS-MUGJNUQGSA-N 423.531 2.812 0 1 HFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc21)c1ccccc1 2356297957 FYTRNYKTXLVSQS-QHAWAJNXSA-N 411.571 2.738 0 1 HFAF COc1cc2c(cc1OC)[C@]13CCN(C)C=C4C=COC[C@H]([C@@H]1N2C(C)=O)[C@H]4CC3=O 2356627709 SKFHBDOEVPFIHL-KTIFSJKTSA-N 424.497 2.645 0 1 HFAF O=C1N=C2OC(C(=O)N3CCCC3)=CN2CCN1Cc1ccccc1C(F)(F)F 205209789 FJZLSFHOFNBXGM-UHFFFAOYSA-N 408.380 2.793 0 3 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)C1 4044772 BADZWYIDIJPGEF-LSWJPFSZSA-N 420.513 2.581 0 1 HFAF O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(=O)c2cc[n+]([O-])cc2)CC1 13729102 CRTRCRPUPFIBFJ-UHFFFAOYSA-N 415.493 2.827 0 1 HFAF CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4=O)cc3)c2C1 14949204 ACXFBDRQBQFLGH-UHFFFAOYSA-N 424.505 2.543 0 1 HFAF N=C(N)c1cc(F)c(C(=O)Nc2ccc3c(c2)CC[C@@H](CC(=O)O)C3=O)c(F)c1 27303174 BNFSEAYFTNCGLP-JTQLQIEISA-N 401.369 2.721 0 1 HFAF O=C(O)C[C@@H](NC(=O)c1sccc1NC(=O)OCc1ccccc1)C(=O)CF 28825321 QOSKMNWGOGDUAS-CYBMUJFWSA-N 408.407 2.609 0 1 HFAF CCCCOc1ccc2ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cc2c1 40392932 SWAJFVMKORCCCW-QGZVFWFLSA-N 409.460 2.615 0 1 HFAF O=S(=O)(c1ccc2c(c1)CCNCC2)N1CC[C@@H](Oc2ccccc2Cl)C1 40829209 ZKXGFMNPUCAFKG-QGZVFWFLSA-N 406.935 2.870 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N3CCCCC3)c(-c3cccc(C)c3)n2)CC1 82146652 HBZNSBPPVQMZEI-UHFFFAOYSA-N 407.518 2.747 0 1 HFAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95677557 ABKGFAHRWOKBSI-NSISKUIASA-N 421.513 2.942 0 1 HFAF Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)NC(C)C)CC(=O)N4[C@H]3CO)cc2)cc1 95795054 OYTAUEGCMGTHPC-GIWBLDEGSA-N 407.514 2.751 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc(-n3cccn3)cc2)cn1 114079406 SDKNXFXFIWAGHW-UHFFFAOYSA-N 401.474 2.641 0 1 HFAF C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F 140228279 JLMIHNJHBAEFKC-NXEZZACHSA-N 405.398 2.791 0 1 HFAF COc1cc2nc(N3CCN(C(=O)[C@@H](C)c4ccccc4)CC3)nc(N)c2cc1OC 165843158 XUMODBIQBJQUOM-HNNXBMFYSA-N 421.501 2.682 0 1 HFAF C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@H]1CC[C@H]2O 587560431 HSTDXUXVZDBNNB-WWMYKJQSSA-N 423.513 2.950 0 1 HFAF COC(=O)c1ccc2c(c1)NC(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591291 CCNWLLQNZSWPTF-FDDCHVKYSA-N 417.373 2.988 0 1 HFAF O=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CCN[C@H](CO)C1 1772620822 AKBXGQFGLLOSAG-HNNXBMFYSA-N 414.412 2.766 0 1 HFAF CCOc1ccccc1N1CCN(CCC(=O)N2CCN(c3ccccc3)CC2)CC1 1857558019 RPOWRMWFIFOXQA-UHFFFAOYSA-N 422.573 2.946 0 1 HFAF COc1ccc(Cl)cc1O[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@H]1C 1857648155 JSEMZWQCXWGYNX-VOJFVSQTSA-N 411.863 2.918 0 1 HFAF Cc1ncc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1 3959327 MFXBZHUMNFXYOS-UHFFFAOYSA-N 403.486 2.634 0 1 HFAF CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C)cc4)[C@H](C)C3)ccc21 13795476 LGOMSEADRVSRFE-QGZVFWFLSA-N 413.543 2.803 0 1 HFAF CCCCOC(=O)COC(=O)CN(C)C(=O)c1csc(Nc2ccccc2)n1 82085855 UMPYNBQAETXLQD-UHFFFAOYSA-N 405.476 2.845 0 1 HFAF O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95894162 YIGCTOXZHGFAEQ-VSKRKVRLSA-N 417.440 2.850 0 1 HFAF COc1ccc(NC(=O)CC23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1S(=O)(=O)N(C)C 100689875 FRDKLOFMCDNNKK-LDSOLPTJSA-N 422.547 2.605 0 1 HFAF CCOc1ccc2sc(NC(=O)[C@@H](C)N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)nc2c1 100788181 KXQHQJOUKCBVNB-BTDZUBADSA-N 411.483 2.829 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299882973 QPIWVRUQPXDNEM-FOYYZBHFSA-N 402.535 2.662 0 1 HFAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 586892968 UBPRLCLLOYTARR-FOIQADDNSA-N 415.515 2.729 0 1 HFAF CN(C)S(=O)(=O)CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586931679 IZRQJEJQCVUSBO-UHFFFAOYSA-N 400.220 2.778 0 1 HFAF Cc1ccc(-c2nnc(SCc3nc4ccc(S(N)(=O)=O)cc4[nH]3)n2C)cc1 586965065 FDLMUCIZJAGHTO-UHFFFAOYSA-N 414.516 2.607 0 1 HFAF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1 587007370 JJYXFDCBQFQDPO-UHFFFAOYSA-N 420.292 2.890 0 1 HFAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587393108 GFBIGLBHGHCLLY-SPLOXXLWSA-N 404.463 2.711 0 1 HFAF CC1(C)C=C[C@@]2(C1)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963688837 WUJVDUOASCDCKW-STWLZBDKSA-N 420.509 2.982 0 1 HFAF CC(C)(O)[C@@H](NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1 1772646119 MQPYMNITEROIMR-HNNXBMFYSA-N 424.379 2.961 0 1 HFAF Cc1cnccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857569984 FXXGIEAHMVCYHV-UHFFFAOYSA-N 406.515 2.985 0 1 HFAF COc1ccc(NC(=O)Cn2nc(C)n3c(cc4sc(C)cc43)c2=O)cc1OC 1857629303 APMPMORTQZQLOX-UHFFFAOYSA-N 412.471 2.983 0 1 HFAF Cc1ccccc1NC(=O)c1nnc(C(=O)Nc2ccc(OCC(=O)O)cc2)s1 1857763099 MPGMEFQVCPEZAU-UHFFFAOYSA-N 412.427 2.815 0 1 HFAF CC(=O)O[C@@H]1C[C@H](C[C@@H]2CC=CC(=O)O2)O[C@@H](C=Cc2ccccc2)[C@@H]1OC(C)=O 2356337823 DNLFPYLWKUTPFH-XANJAXJYSA-N 414.454 2.983 0 1 HFAF CCOc1ccc(-n2nc(C(=O)N3CCN(CC)CC3)c3ccccc3c2=O)cc1 58139641 SKZVFZOPOQSMQS-UHFFFAOYSA-N 406.486 2.562 0 3 HFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cnccn2)C1 4546898 SDRGBTCBYWBRRC-CVAIRZPRSA-N 414.481 2.893 0 1 HFAF Nc1nc2c(cnn2CCCc2ccc3c(c2)OCO3)c2nc(-c3ccco3)nn12 13554842 ULSNKDYWRFKLBP-UHFFFAOYSA-N 403.402 2.678 0 1 HFAF Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CNC(C)(C)C 13555961 CUZLGKFLNHHSCB-HXUWFJFHSA-N 407.514 2.927 0 1 HFAF O=C(N[C@@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2C1)c1ccncc1 25185027 VZTWCWJRNSOQQT-MLGOLLRUSA-N 402.813 2.604 0 1 HFAF biogenic CCN(CC)CCSc1nncc(-c2cnnc(SCCN(CC)CC)n2)n1 64548789 BJIJNEWZNKZQQN-UHFFFAOYSA-N 422.628 2.591 0 1 HFAF C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccccn1 71296406 ZTLJHIHEBFZORO-NSHDSACASA-N 413.377 2.732 0 1 HFAF CCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205025 JXTLNUMGNBTBOU-SFHVURJKSA-N 406.486 2.775 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O 82220550 GYSOZLOSJOMRSO-ASVZIMKKSA-N 416.562 2.933 0 1 HFAF CO[C@@]12C=C[C@]3([C@@H]4[C@@H]1CC[C@H]4O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 87722911 DKJLFLVTHYALFV-NWCLSWOHSA-N 421.537 2.774 0 1 HFAF O=C1CN(Cc2ccc(F)cc2)C[C@@H]2[C@@H](c3ccc(Br)cc3)[C@H](CO)N12 95867001 HBIHNORSJXROMV-WSTZPKSXSA-N 419.294 2.759 0 1 HFAF COC(=O)[C@H]1[C@@H](c2ccc(N)c(I)c2)C[C@H]2CC[C@H]1N2C 100646764 MVPPCIDUAFXDAL-FKGLVLAHSA-N 400.260 2.613 0 1 HFAF CN([C@@H]1CCc2c(c3ccccn3c2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1 101276513 SNFXVJPZRORJQP-OAHLLOKOSA-N 416.474 2.884 0 1 HFAF COCCn1c(SCC(=O)Nc2cc(C)on2)nc2c3ccccc3nc-2c1O 103062351 SQYLZIATGKGDEY-UHFFFAOYSA-N 413.459 2.915 0 1 HFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3ccncc3F)C[C@H]3C[C@H]32)c2ccccc21 143844642 SMQNLVRDBORYBS-AFBMGJRZSA-N 422.420 2.736 0 1 HFAF C[C@H](N[P@@](=O)(Oc1ccccc1)O[C@@H]1C[C@H](O)[C@@H](CO)C1)C(=O)OC(C)(C)C 299856102 HRKPDPTUZRJABU-LVIDQZKESA-N 415.423 2.642 0 1 HFAF COC(=O)[C@H]1Cc2nc3ccc(O)c4c3c(c2[C@H]1C(=O)OC)-c1ccccc1C4=O 586993724 ZQUGXODVMMZFEZ-SJCJKPOMSA-N 403.390 2.754 0 1 HFAF CCOC(=O)[C@H]([C@H]1CCS(=O)(=O)C1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530536 FSFDMTIDIAWMEG-OHEPNIRZSA-N 420.527 2.903 0 1 HFAF COc1ccc(-n2cc(C(=O)N[C@@H](COC(C)=O)Cc3ccccc3)cn2)cc1OC 621430257 QWPAUDNHGKYBPV-LJQANCHMSA-N 423.469 2.794 0 1 HFAF Oc1nc(NC2CCC2)nc(N[C@@H]2CC[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 1772574102 DUEQFDOADWMBLZ-IOASZLSFSA-N 413.503 2.719 0 1 HFAF CN(C)CCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(O)nc1 1857771746 DYFLXOXZQLDQFT-IBGZPJMESA-N 422.573 2.670 0 1 HFAF O=C1COc2c(cc(O)cc2[C@@H](O)CNCCCc2cccc(C(F)(F)F)c2)N1 1911578307 NLCVIOXNVHXDTO-KRWDZBQOSA-N 410.392 2.998 0 1 HFAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3OC(=O)NCc2ccccc2)n1 2356822365 FURRIMZVZZCQFA-ZAWLATJESA-N 412.490 2.647 0 1 HFAF COc1ccc(N2C(=S)N(CC3CCCCC3)[C@H]3[C@@H]2[C@@H]2C[C@@H](O)[C@@H]3OC2=O)cc1 2356857684 SLOJDIWAROQOBE-WPVAHCMFSA-N 416.543 2.726 0 1 HFAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N[C@H]1c1ccc(F)c(Cl)c1 61958857 PFBGKXOPGZXBFR-INIZCTEOSA-N 414.842 2.910 0 3 HFAF COc1ccc([C@H]2C=C3CNS(=O)(=O)[C@H]3C[C@@H]2OC(=O)c2cccc(C)c2)cc1 13830802 RBNLTZJFDWGQEM-HKBOAZHASA-N 413.495 2.945 0 1 HFAF COc1cc(-c2oc3c(OC(C)=O)c(OC)cc(O)c3c(=O)c2OC)ccc1O 14437061 OZZUKUSXYKKYEX-UHFFFAOYSA-N 402.355 2.822 0 1 HFAF biogenic C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(F)ccc2n1 33820064 PYVXYTRWQSRAAA-HNNXBMFYSA-N 405.429 2.930 0 1 HFAF O=C1CC[C@@H](N2Cc3ccccc3C2=O)C(=O)N1CSC(=S)N1CCCCC1 72175911 DEUVHFGEHUJBLK-MRXNPFEDSA-N 417.556 2.622 0 1 HFAF COc1ccc([C@H](NC(=O)[C@H](N)CCCN)C(=O)Nc2ccc3ccccc3c2)cc1 73240147 LLBOBBQYTNUOFY-YADHBBJMSA-N 420.513 2.711 0 1 HFAF O=C(c1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCCCC1 95667152 CXNBEPZRCTXPRA-FCHUYYIVSA-N 419.525 2.843 0 1 HFAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95892258 NZAUZBATINCGFL-HHXXYDBFSA-N 416.474 2.671 0 1 HFAF O=C(Nc1ccccc1)N[C@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95904848 WGZOZTWGDONNAT-VDGAXYAQSA-N 415.465 2.676 0 1 HFAF CCC[C@@H]1C(=O)c2nc(CCCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O 100034670 XEMFQUWAERJFSV-MRXNPFEDSA-N 421.501 2.944 0 1 HFAF Cc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(Cl)cn3)nn(C)c2=O)n(C)n1 217664579 AQYFDSGJLVQTHZ-CJNGLKHVSA-N 414.897 2.665 0 1 HFAF CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCC1 299856024 BNCWHCZDFVBPKA-UHFFFAOYSA-N 417.556 2.984 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C[C@@H](N)C(=O)O)(c2ccccc2N)N1 587747770 RYCNVAVPNDVVBE-KRNUTZAJSA-N 422.298 2.750 0 1 HFAF COCCN1C[C@@H]2[C@H](c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)[C@@H]2C1 653754919 OLYWIXHTOPXVJH-ZSBFGKGUSA-N 417.460 2.891 0 1 HFAF N=c1nc(O)c2c(Cc3ccc(C(=O)Nc4ccccc4CC(=O)O)cc3)c[nH]c2[nH]1 1857548590 NCEMLZMBZDJVMM-UHFFFAOYSA-N 417.425 2.546 0 1 HFAF COc1cccc(CCC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)c1 1911578165 VUFIFOKQKITIHQ-IBGZPJMESA-N 400.475 2.766 0 1 HFAF C[C@]1(O)CCN(C(=O)C2CCOCC2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CCCC1 2356523431 RBEKYDNIEUAPRN-LGVFNWMJSA-N 414.546 2.813 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3N[C@H]3COC(=O)N32)OCO4)cc(OC)c1OC 3812308 RRSIKKGNZRXTQS-QZTJIDSGSA-N 400.387 2.734 0 1 HFAF COc1cnc(C[S@](=O)c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(C)c1OC 13452103 RGXDTRFJHHHFEQ-MUUNZHRXSA-N 411.386 2.913 0 1 HFAF CC(C)Oc1ccccc1N1CCN(C[C@@H]2CC(CN3CCCCC3=O)=NO2)CC1 13743855 LJTAXDQCGDWIMS-FQEVSTJZSA-N 414.550 2.753 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c(C/C=C(\C)CO)c1O 14648431 XERZYSOEZPVPLD-XCVCLJGOSA-N 400.383 2.772 0 1 HFAF Cn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCCC[C@@H]4c4cccnc4)cc3c21 20560436 BFQXMDCXTQXIDS-QGZVFWFLSA-N 424.482 2.991 0 1 HFAF COc1ccc(Cl)cc1N1C(=O)[C@H]2C[C@@H](NC(=O)c3ccco3)CCN2C1=O 25199327 CGQRGPGNUMQCNP-GXTWGEPZSA-N 403.822 2.671 0 1 HFAF biogenic CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(CC)c1=O 33984792 JJUJLNZUNIJSHZ-MDZDMXLPSA-N 403.280 2.869 0 1 HFAF CCOc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 40829097 PHKVQLYMESHOTO-UHFFFAOYSA-N 405.454 2.734 0 1 HFAF COc1ccccc1COC(=O)c1cnn2c1n[n+]([O-])c1ccc(C(F)(F)F)cc12 43013883 SJGSSGIXLBBXDU-UHFFFAOYSA-N 418.331 2.900 0 1 HFAF Cn1ccc(-c2cc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2F)n1 71340429 RNBRCKJRSHVXHY-UHFFFAOYSA-N 420.452 2.782 0 1 HFAF O=C(NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1)c1ccccc1 71340443 KCAJIPFAARMAST-SFHVURJKSA-N 414.425 2.547 0 1 HFAF CCN(C)c1ncc(C(=O)NCC2CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143966 WFGJALXFXUFHHQ-UHFFFAOYSA-N 400.479 2.765 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1cccc(C)c1 82160117 KKWIKGVKAIHJTP-IAGOWNOFSA-N 409.534 2.800 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95795762 HLZWKGXVCVSAJO-AKFKNWHVSA-N 419.525 2.826 0 1 HFAF COC(=O)[C@@H]1[C@@H](c2ccc(N)c(I)c2)C[C@H]2CC[C@H]1N2C 100739561 MVPPCIDUAFXDAL-YIKOMLBNSA-N 400.260 2.613 0 1 HFAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccoc1 101077562 RYRCTIRXKBLKLQ-UHFFFAOYSA-N 421.434 2.909 0 1 HFAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](NC(=O)CN(C)C)(c1ccccc1)C(=O)N2 219446623 UPYWHKVCZIVSAP-QHCPKHFHSA-N 404.470 2.832 0 1 HFAF CC[C@@H]1O[C@@H]2O[C@H](/C=C\C=C\C=C\c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@]1(C)O 257427937 GPXPJKFETRLRAS-GKIZTVGISA-N 418.486 2.734 0 1 HFAF endogenous,in-man CCOc1n[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1Br 586979258 ACWYVNQZHOSYSF-UHFFFAOYSA-N 405.300 2.866 0 1 HFAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)CCN1C(=O)c2ccccc2C1=O 587651214 NWJFDDNDEJQVPM-UHFFFAOYSA-N 410.451 2.749 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C[C@@]3(CC(=O)N1CC2)NCCc1c(C(=O)O)cccc13 963130566 JYFFDWSADBPLDY-CYFREDJKSA-N 422.481 2.663 0 1 HFAF CCOC(=O)[C@@H](CC)[C@@]1(COC)NCC2(CCOCC2)c2ccc(OC)c(OC)c21 963195618 ZMOVZLDYAGBNSQ-WAIKUNEKSA-N 421.534 2.786 0 1 HFAF CCOC(=O)[C@H]1CN(c2ccc(C)cc2)C[C@@]12N[C@H](C(=O)O)Cc1ccc(O)c(C)c12 963557644 YCOGZDULDXWTTH-YDIMBITNSA-N 424.497 2.503 0 1 HFAF C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](O)CCCC(=O)O)[C@H](O)C[C@H]1C[C@@H](O)C[C@H](O)[C@]31C 2356284861 TVLHFFLEOSSHFT-WJRONWSFSA-N 424.578 2.564 0 1 HFAF C[C@]1(C(=O)Nc2ccc3c(c2)OCO3)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1 61926301 MJGYLCGOUUEMDN-HSZRJFAPSA-N 417.421 2.909 0 3 HFAF CCOc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NC[C@H](O)CO)cc1 775412 FHMMTADEPZZJJL-AWEZNQCLSA-N 400.406 2.629 0 1 HFAF O=C1C[C@]2(N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12 13601462 ANCHUWWVKDVDHT-GOSISDBHSA-N 421.197 2.625 0 1 HFAF O=S1(=O)C[C@H](N2CCC(Cc3ccccc3)CC2)[C@H](COCc2ccccc2)N1 72141284 VNFZJJPHPKFXEE-GOTSBHOMSA-N 414.571 2.828 0 1 HFAF CCN(CC)CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1 95572747 BQXRZSSCDCFBCO-UHFFFAOYSA-N 417.579 2.890 0 1 HFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O2 95712862 TVGOSNOHOGGIBP-CKJXQJPGSA-N 413.518 2.539 0 1 HFAF Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)cc1 98082941 NANQVIDDZKUDHE-UHFFFAOYSA-N 424.457 2.586 0 1 HFAF CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)[nH]n1 203554743 DWSRTBGIAZWVOI-JTQLQIEISA-N 414.828 2.958 0 1 HFAF Cc1ccccc1Oc1ccc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cc1 208168958 LMIJTFUGUBSGGE-UHFFFAOYSA-N 410.426 2.533 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1CCO[C@H]1Cn1ccc(-c2ccc(F)cc2)n1 210594049 OHZUPPPPBQIYDD-NRFANRHFSA-N 418.432 2.769 0 1 HFAF COc1cc(C(=O)N[C@@H](CN2CCN(C)CC2)c2ccccc2)ccc1-c1cn[nH]c1 221732436 XOFDPLFMXLSAOK-QFIPXVFZSA-N 419.529 2.804 0 1 HFAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)Cn3ccccc3=O)c2F)cn1 224549437 VRPCYMBDJYJEIL-OAHLLOKOSA-N 410.449 2.734 0 1 HFAF CC[C@@H]1C[C@@H]2CN3CC[C@]4(O)C(=Nc5cc(OC)c(OC)cc54)[C@@](C(=O)OC)(C2)[C@@H]13 238755934 JPVQTLIBUYDUED-RFOYTPCASA-N 414.502 2.661 0 1 HFAF CC(C)(C)OC(=O)NC1(c2nc3cnc(C(F)(F)F)[nH]c-3n2)CCC(O)CC1 587236987 JIXBREOQIWNACZ-UHFFFAOYSA-N 401.389 2.978 0 1 HFAF COc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1C[S@](=O)CC(=O)O 587411386 ZIXXLWMLFFLSSJ-LGGPFLRQSA-N 417.483 2.800 0 1 HFAF CCc1nc(C)cn2nc(C3=CC(=O)N4C=C(C5CCNCC5)C=C(C)[C@H]4N3)cc12 1857547883 IRGHULCTBPRHPM-QHCPKHFHSA-N 404.518 2.542 0 1 HFAF O=C(NCCO)c1cccc(-c2ccc3ncc(-c4ccc5c(c4)OCO5)n3n2)c1 1857585305 ZWBCJEVMVYXCRX-UHFFFAOYSA-N 402.410 2.514 0 1 HFAF NS(=O)(=O)c1cccc(N=c2[nH]c(=NCc3cccs3)c3ccccc3[nH]2)c1 1857608968 KHILEEBLHMRPEP-UHFFFAOYSA-N 411.512 2.538 0 1 HFAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@]1(C)O 2356634393 GPXPJKFETRLRAS-OYXDYEMPSA-N 418.486 2.734 0 1 HFAF C[C@@]1(c2nnnn2C2CCCCC2)CSCC(=O)N1CCc1ccc(O)cc1 203465388 WEMQWVFMVWRZBB-FQEVSTJZSA-N 401.536 2.917 0 3 HFAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCOCC2)[C@H]1c1cn(C)c2ccccc12 4793154 ALEGFYGIVIGZTN-FCHUYYIVSA-N 403.482 2.948 0 1 HFAF CN(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN(C)C)ccc1-2 13557218 XYGVVZGRORVSNV-UHFFFAOYSA-N 408.502 2.678 0 1 HFAF CCOC(=O)c1cc(CCn2cnc3c2NC=NC[C@H]3O)c2c(c1OC)CCCC2 13861957 WWHGEROSVPDGMN-GOSISDBHSA-N 412.490 2.677 0 1 HFAF COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O)ccc1OCCn1ccc2cccnc21 28706705 OHODAAMIQQACIO-IBGZPJMESA-N 422.441 2.836 0 1 HFAF O=C(O)C[C@@H](NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1cccc(F)c1 62224148 GEPKTJGSZFKNBT-LJQANCHMSA-N 413.449 2.522 0 1 HFAF Nc1n[nH]c2cc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccncc3)ccc12 95595131 OTVKDVFQVFGBKU-UHFFFAOYSA-N 414.473 2.528 0 1 HFAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cccc(OC)c4)C[C@H]23)cc1 95795198 KDXZQGZMMYXGOI-WAOQWMGUSA-N 421.497 2.931 0 1 HFAF COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2=O)cc1OC(C)=O 96928917 MXYLKWWUOQABAT-UHFFFAOYSA-N 412.394 2.576 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N[C@@H](C)c3ccccc3)[C@@H]2N1CC 100142765 ZMVMPHHWVOTKTD-ORVIEOLQSA-N 421.541 2.742 0 1 HFAF CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2cc(CC)nn2C)c(C)c1 103288697 TYBOVRAUBCDOSB-UHFFFAOYSA-N 401.507 2.938 0 1 HFAF O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(-c3ccc(C(F)(F)F)cc3)c12 114873463 KALGDVSCXIKWNW-UHFFFAOYSA-N 407.300 2.999 0 1 HFAF C[C@@H](CC(N)=O)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142344354 YJMKIYSRJWQPPZ-LBPRGKRZSA-N 409.421 2.850 0 1 HFAF Cn1nnnc1[C@H](NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C(C)(C)C 146322840 XVLDXTYTGGYMOO-AWEZNQCLSA-N 412.416 2.941 0 1 HFAF CC(C)(O)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 165148115 LEHZUIOYZVNHKP-QHCPKHFHSA-N 418.453 2.988 0 1 HFAF C[C@@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(F)cn1 205304212 MXZDUQBFEKBHFI-LSDHHAIUSA-N 411.485 2.742 0 1 HFAF C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC=C[C@@H](c2ccccc2)N(C)C1=O 473106474 XIQPUYCTBFZATM-YYWHXJBOSA-N 421.497 2.946 0 1 HFAF CCOC(=O)Cn1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)nn1 586987988 JWKOXUICZRTSQN-UHFFFAOYSA-N 400.394 2.973 0 1 HFAF Cn1nc(-c2nc3ccc(Cl)cc3[nH]2)c(I)c1C(=O)O 587180075 KUUPVQPVOQKSOW-UHFFFAOYSA-N 402.579 2.920 0 1 HFAF Cc1c(F)ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c12 587185466 MPMQBEQEKTZYPY-UHFFFAOYSA-N 400.151 2.558 0 1 HFAF COC(=O)c1cc(Br)c2[nH]c(CC[C@@H](N)C(=O)OC(C)(C)C)nc2c1 587256058 AWYGASMXESDDDI-LLVKDONJSA-N 412.284 2.714 0 1 HFAF O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587555739 RLZXJGHLCVSVFB-ZIAGYGMSSA-N 408.414 2.933 0 1 HFAF CCC(=O)CC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O 2356805417 VIGLUEOSPLBVCN-KNOXWWKRSA-N 424.534 2.881 0 1 HFAF C[C@@H]1[C@H](O)C[C@H](N2CC=NC2)[C@@H]2C[C@H](CCCCCCC[C@H](O)CC(=O)O)C=CN21 2356843661 NNZWUOXELHFHPG-GPHILITQSA-N 421.582 2.623 0 1 HFAF CC[C@H]1CCCCN1CCCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21 4584988 UEXTVFCGISFXPT-SFHVURJKSA-N 409.534 2.728 0 3 HFAF NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1cccc(F)c1 40893717 ABZNSYQRQZTTTJ-UHFFFAOYSA-N 422.464 2.907 0 1 HFAF CN1C(=O)C[C@@]2(C1=O)[C@@H](c1ccc(Cl)cc1)CN(C)[C@@]21C(=O)Nc2ccccc21 58506831 ZMLNVAMDZOHNRI-XGRCMKMKSA-N 409.873 2.592 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1ccc(F)cc1 82141277 YTOAZNOVEHFVNO-UHFFFAOYSA-N 411.437 2.662 0 1 HFAF Cc1nc(C)c(-c2ccc3c(c2)CCC32CCC(c3nnn[nH]3)CC2)nc1C(N)=O 95579698 BHPNEZLHOOORFD-UHFFFAOYSA-N 403.490 2.914 0 1 HFAF O=C(O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1 95901311 BPSRPVVMUNHJKG-NOOVVLPDSA-N 416.405 2.939 0 1 HFAF Cc1ccnc(OC[C@H]2CN(C(=O)c3ccccc3-n3nccn3)[C@H](C)CS2)c1 207393962 XGMFQOMEOGFKBD-IAGOWNOFSA-N 409.515 2.996 0 1 HFAF CC(=O)O[C@H]1C=C(C)[C@]2(C)CC[C@@H](C(=O)O)[C@](C)(CCC3=CC(=O)O[C@H]3O)[C@H]2C1 238769366 VLLZYGFUBOFCFZ-LRNCDZRASA-N 406.475 2.973 0 1 HFAF CC(C)(C)OC(=O)N(Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3)C[C@@H]1CCCO1 587197902 XIHJLTWPZNOVIS-LBPRGKRZSA-N 402.451 2.810 0 1 HFAF COc1cc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)ccc1OCC(=O)NC(C)C 587224658 PONAFBZDZRALSL-UHFFFAOYSA-N 409.368 2.902 0 1 HFAF CNC(=O)c1cccc(-c2cccc(Cc3nc4cccc(S(N)(=O)=O)c4[nH]3)c2)c1 587235876 RNMQMIWBQOKMIT-UHFFFAOYSA-N 420.494 2.828 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn([C@H]3CCS(=O)(=O)C3)c1Cl)O2 587412232 YASQPBFFXQJWOI-XHDPSFHLSA-N 409.895 2.802 0 1 HFAF Nc1ncc(-c2cc([C@H]3[C@@H]4COC[C@@H]43)nc(N3CC4CC3C4)n2)cc1OC(F)(F)F 653767512 QPLRXRZDNKXMBV-WKHZBHJPSA-N 419.407 2.978 0 1 HFAF Cc1ccc([C@@]2(c3cncn3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cn1 962970245 FWZFUHQBCLKKLZ-YWZLYKJASA-N 418.831 2.946 0 1 HFAF O=C(O)C(=O)C[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962981726 WDQZURIVGHMQTO-ORAYPTAESA-N 409.772 2.505 0 1 HFAF Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)N3CCN(C)CC3)cc2)n1 1911571368 LROSTRBOAUSAAK-UHFFFAOYSA-N 408.462 2.511 0 1 HFAF COc1ccc(CNC(=O)[C@@H]2O[C@@H](CCN(C)Cc3ccccc3)CC[C@H]2O)cc1 2356761571 OZZLLNQPKYFWGN-DNVJHFABSA-N 412.530 2.742 0 1 HFAF CC(=O)O[C@@H]1C=C[C@@H]2C(=O)OC[C@]23CC[C@@H]2C(=O)O[C@H](c4ccoc4)C[C@@]2(C)[C@H]13 2356837777 LMVUISIHLLLLJJ-RMHZEWJZSA-N 400.427 2.961 0 1 HFAF O=C(NCc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@@H]12 2356866211 WEIZJTZVICZQIC-BQJUDKOJSA-N 423.517 2.580 0 1 HFAF CC(C)OC(=O)[C@@H]1C[C@@](C)(O)C(=O)[C@H](C(=O)OC(C)C)[C@@H]1c1ccc(N(C)C)cc1 4004802 NCBVHAIPGVVKHY-FZONSQQESA-N 419.518 2.696 0 1 HFAF Cc1c(F)ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc32)c1F 5930450 AEZHLKLKXDQVKH-UHFFFAOYSA-N 417.387 2.824 0 1 HFAF CNC(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)cc1 28474159 VHFKZQZMAGFMSY-JOCHJYFZSA-N 408.546 2.954 0 1 HFAF O=S(=O)(Cc1n[nH]c(=S)o1)c1c[nH]cc1S(=O)(=O)c1ccc(Cl)cc1 43122189 RFTNGARZLBVRTM-UHFFFAOYSA-N 419.893 2.520 0 1 HFAF C[C@H]1CNc2c(NC(=O)C3CC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212625 WDQGDULZNVETNJ-VIFPVBQESA-N 409.273 2.700 0 1 HFAF CC(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 84615384 MROXIWXRMZGHLJ-DFYRDPISSA-N 416.474 2.508 0 1 HFAF CC(=O)OCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(C=O)c1O2 85594485 SKXNIRUDASOCCN-UHFFFAOYSA-N 416.338 2.613 0 1 HFAF CC(C)NC(=O)O[C@H](CN1CCN(c2ccccc2Cl)CC1)CN1CCCC1=O 95670221 IMWPLXDYHZADRL-QGZVFWFLSA-N 422.957 2.588 0 1 HFAF O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1 96269598 AYAXVQBKPXNVMJ-UHFFFAOYSA-N 406.515 2.720 0 1 HFAF O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)Nc1ccccc1 96937677 UERCSVHLOUXMOA-KRWDZBQOSA-N 414.437 2.809 0 1 HFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@H]5CCCC[C@H]5N)c4)cnn3c2)cn1 144594645 LYADGAGFYYXXIO-MSOLQXFVSA-N 421.530 2.858 0 1 HFAF in-vitro CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 299886944 YBKFQMSWLKTWKU-HKJQZYRSSA-N 414.502 2.918 0 1 HFAF CC(=O)N[C@@H](Cc1nc2c(O)nc(S)nc2[nH]1)c1ccc(Br)cc1 586986474 XUZVJVGPSIZCSM-JTQLQIEISA-N 408.281 2.530 0 1 HFAF CCOC(=O)c1nocc1[C@@]1(c2ccccn2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438740 QPMCBJCEUJZTLB-PEBXRYMYSA-N 406.394 2.946 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCN4CCN(C)CC4)cc1)[C@@H](C2)C3=O 587445759 XYKCAKOUQNJYBC-GBXCKJPGSA-N 408.498 2.810 0 1 HFAF CCOC(=O)C[C@@]1(c2cnccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586739 JISNRZCZLAOCOP-UGKGYDQZSA-N 406.394 2.993 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H]2[C@H](C(=O)O)[C@H]3C(=O)O)N1 587824454 BUGLXIRKDXBWGC-KZCJKZNUSA-N 412.255 2.759 0 1 HFAF COC(=O)[C@H](C)n1cccc1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962675450 XAWPGPGAIUNMFM-FAHJTYSBSA-N 407.470 2.958 0 1 HFAF Cc1cc(-n2cc(C(=O)N(C)C)c3ccc(=N[C@@H](C)c4ccc(F)cn4)[nH]c32)n[nH]1 1857577729 GYPCQEWODOUOAU-ZDUSSCGKSA-N 407.453 2.888 0 1 HFAF CC(=O)O[C@@H]1[C@H]2[C@H](O)[C@]3(OC2(C)C)[C@@](C)(CCC[C@@]3(C)O)[C@H]1OCc1ccccc1 2356708504 RYSYZOACUZFMTN-IKKAMCHJSA-N 418.530 2.983 0 1 HFAF CC1=C[C@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356730759 GTMIHBZBXDECBU-ZCNNSNEGSA-N 407.580 2.834 0 1 HFAF COc1ccc(CCNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1OC 3045424 VTIFJEVNASNQSP-UHFFFAOYSA-N 419.455 2.978 0 3 HFAF COc1cccc(N2CCN([C@H](c3ccccn3)c3nnnn3C(C)(C)C)CC2)c1 26438897 HNRVQTZYOMPWTG-HXUWFJFHSA-N 407.522 2.743 0 3 HFAF CC(C)=CCC/C(C)=C/Cc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 29056818 OVTUNVFPRKDTNL-OQLLNIDSSA-O 404.360 2.891 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@]2(=O)OCc3ccccc3O2)C[C@@H]1F 29392134 RGTPCJQKGORYNJ-YUCBPKSCSA-N 421.325 2.768 0 1 HFAF CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H](C)[C@@H]1OC(=O)[C@@]1(C)OC1(C)C 33831002 FBFFRAQPGGYTLV-MOQRHNIUSA-N 402.399 2.657 0 1 HFAF biogenic NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)C(=O)Nc1ccc2ccccc2c1 53057257 QSXATSNTXNAUTN-VXKWHMMOSA-N 422.504 2.711 0 1 HFAF CC(=O)N1CCN(C(=O)c2cnc(N3C[C@@H](C)C[C@@H](C)C3)nc2-c2ccccc2)CC1 82133281 UIDOIHRNJQLIAO-HDICACEKSA-N 421.545 2.930 0 1 HFAF CCOCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O 141959367 DOZMPSSSIAVVGL-UHFFFAOYSA-N 401.290 2.733 0 1 HFAF O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3cc(Br)cs3)[nH]c12 145233722 ADCYEKWZOFABRC-JTQLQIEISA-N 406.309 2.931 0 1 HFAF CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3cc[nH]c3n2)C1 168968522 KXUAMYAVSZHGDY-HNNXBMFYSA-N 414.535 2.882 0 1 HFAF CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCCN3CCCCC3)cc21 169309909 ZRMUKMPLFVQJES-LJAQVGFWSA-N 411.527 2.659 0 1 HFAF Cn1nc(Nc2nc(N[C@@H](CO)c3cccnc3)nc3n[nH]cc23)cc1C(C)(C)C 169702572 RJMQXFZUFZBGKZ-AWEZNQCLSA-N 407.482 2.668 0 1 HFAF O=C(O)CCC/C=C/C[C@@H]1[C@H]2CC[C@@H](O2)[C@H]1CNC(=O)CNC(=O)c1ccccc1 253632706 ASUGGXHLOUIWCW-ZNIFTXGVSA-N 414.502 2.527 0 1 HFAF CCc1cc(O)nc(SCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)n1 586966557 IMEWYKWRRJBGBF-UHFFFAOYSA-N 409.475 2.973 0 1 HFAF Cc1ccc(/C=C\c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1F 587146314 IFBQIBPKVDULQK-DAXSKMNVSA-N 408.477 2.931 0 1 HFAF C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587196596 WJSAMSYGJPIWHM-OAHLLOKOSA-N 414.531 2.802 0 1 HFAF CC(C)n1c(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)nc2ccccc21 1772639306 CCQSEGYYAQNNJY-WJDWOHSUSA-N 414.487 2.512 0 1 HFAF Cc1c(C(=O)N2CC[C@H](C)C[C@@H]2C(F)(F)F)cnn1-c1nc(O)c2c(n1)CCC2 1857549713 GILSQODPQQPYEP-ZUZCIYMTSA-N 409.412 2.968 0 1 HFAF N=c1[nH]c2c(s1)C[C@H](n1nc(-c3c[nH]c4nccc-4c3)c3c(N)ncnc31)CC2 1857647236 XQMOTDMBBHSHSS-LLVKDONJSA-N 403.475 2.502 0 1 HFAF COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2cccnc2Oc2ccccc2)cc1 2356340860 ZLSIGFPKBFZCQU-CMOCDZPBSA-N 420.465 2.890 0 1 HFAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=C[C@]4(C)CCCC(C)(C)C4)[C@@H]3[C@H]2[C@H]1OC(C)=O 2356788125 BXIADNGLYHGVJZ-QDKAQIHMSA-N 422.474 2.842 0 1 HFAF CC(=O)N1CCC(N2C[C@@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)CC1 2356808951 ALMUZBGPEYTTKJ-WMZOPIPTSA-N 422.888 2.572 0 1 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(F)cc2Cl)C1 61907725 UAWLVOBNSZSNJJ-KRWDZBQOSA-N 404.891 2.577 0 3 HFAF CC(C)Oc1ccccc1N1CCN(C[C@H]2CC(CN3CCCCC3=O)=NO2)CC1 13743856 LJTAXDQCGDWIMS-HXUWFJFHSA-N 414.550 2.753 0 1 HFAF O=C(Nc1ccc2c(c1)OCCO2)N1CCN(Cc2ccc3nccnc3c2)CC1 21648949 LEDOMRXVOMAIQT-UHFFFAOYSA-N 405.458 2.751 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)[C@@H]1Cc2ccccc2O1 26989785 AUEOMLCYRULVAZ-XLQIVMHGSA-N 400.471 2.675 0 1 HFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCCCC2)[C@@H](CO)O1)c1ccc(F)cc1 95676216 UXWKWPDPCRHNPI-SLFFLAALSA-N 406.498 2.551 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95904243 PFMWSTJZTYXRIR-AQNXPRMDSA-N 411.458 2.530 0 1 HFAF CC1=C[C@@H]2/C=C(/C)CC[C@H](O)[C@H](O)/C=C/C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 102037844 TYOGSRFPSVCJQL-AWUSNFQASA-N 417.546 2.659 0 1 HFAF COc1cccc(OC)c1C(=O)N1C[C@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116826330 NDYURLQMQKHWOP-HZPDHXFCSA-N 404.470 2.855 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nc4ccccc4o3)C[C@H]2C1 116828496 JKNAOJPRRVFIDN-HZPDHXFCSA-N 400.442 2.617 0 1 HFAF Cc1ccc(-n2nc([C@H]3CCCNC3)cc2NC(=O)c2cnn3cccnc23)cc1 145871091 KRMRQEBFAUJMKP-INIZCTEOSA-N 401.474 2.943 0 1 HFAF O=C1Nc2ccccc2[C@@]12[C@@H]1CCCN1[C@@]1(C(=O)Nc3ccccc31)[C@H]1CCCN12 169340464 MOIOYUABCCJQGW-WNXIRNOKSA-N 400.482 2.624 0 1 HFAF CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)C[C@H]1F 222772985 BJQBLOLTVCVLLZ-CJNGLKHVSA-N 415.473 2.601 0 1 HFAF CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=CC[C@H]2c4occc4C(=O)C[C@@](C)([C@@H]1C)[C@]23O 238754915 QPELONIXWRZFNT-MXYYJSRBSA-N 400.427 2.532 0 1 HFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3COCCO3)c(=O)c3ccccc23)c(O)c1 587665960 UXGKNSQYDPSTAQ-FQEVSTJZSA-N 423.469 2.671 0 1 HFAF COc1cccc2cc3c(nc12)[C@](c1ccc(OCCO)cc1)(C(C)(C)O)NCC3 963041554 XVBVZQMJSWAJRM-XMMPIXPASA-N 408.498 2.775 0 1 HFAF Cc1c(O)ccc2c1[C@](C)(CSc1nnc(-c3ccncc3)o1)N[C@H](C(=O)O)C2 963493775 WXBGTTNPEXTVTO-XOBRGWDASA-N 412.471 2.752 0 1 HFAF COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(Cn3ccnc3)sc21 1857581135 ZSMAKOUUFPRLMI-UHFFFAOYSA-N 424.526 2.667 0 1 HFAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3cc(F)ccc3c(=O)n2-c2ncccc21 61921432 FJZMMMNZNXWCCD-GOSISDBHSA-N 402.385 2.653 0 3 HFAF C[n+]1cccc2cc(Nc3nc(N)nc(Nc4ccc5c(ccc[n+]5C)c4)n3)ccc21 594695 ULWQHGARHKFHHF-UHFFFAOYSA-N 410.485 2.896 0 1 HFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCN2CCOCC2)c1 766948 GOXNIVKJFKLWSJ-GMAHTHKFSA-N 423.513 2.626 0 1 HFAF COC(=O)[C@H](Cc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2122912 JUGNIVKPCKWALS-YADARESESA-N 417.465 2.988 0 1 HFAF biogenic CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1 5005321 PTAQZLFTHTXHRO-UHFFFAOYSA-N 404.536 2.639 0 1 HFAF COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccoc2)cc1 12355069 MQSSGFQFAMCCIE-NRFANRHFSA-N 413.518 2.996 0 1 HFAF CC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](NC(=O)Cc4cccs4)CCN3C2=O)cc1 25199424 KKWWUKZZMJDXGK-MAUKXSAKSA-N 411.483 2.609 0 1 HFAF biogenic COc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccc(Cl)cc3N2)CC1 28133013 RYQDKHQXURLTKF-UHFFFAOYSA-N 420.922 2.684 0 1 HFAF CNC(=O)CNCCc1cccc(-c2cc3nc(NC)c4ncc(C)n4c3s2)c1 28950778 FLGGTJDUMUNBCT-UHFFFAOYSA-N 408.531 2.839 0 1 HFAF CN(Cc1ccco1)C(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1 29080329 QCLKYEATGRPMNR-UHFFFAOYSA-N 410.451 2.897 0 1 HFAF N=C(O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1 89469045 VGKUXHROALHUFQ-UHFFFAOYSA-N 421.276 2.833 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688461 KXQBGTLFJGTYSJ-FTRWYGJKSA-N 420.554 2.654 0 1 HFAF Cc1ccc(CN2CC(=O)N3[C@H](CO)[C@@H](c4ccc(Br)cc4)[C@H]3C2)cc1 95866931 DVENCZWMURGYSR-SBHAEUEKSA-N 415.331 2.929 0 1 HFAF CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2NC1=O 96258728 NNLBWPQNPXPGSO-GOSISDBHSA-N 407.879 2.991 0 1 HFAF O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1c(F)c(F)c(F)c(F)c1F 96917685 RHOXSDMMHHMBDV-PELKAZGASA-N 412.314 2.504 0 1 HFAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CCC1 101584510 ITWJZICNFXKTSL-FKZIWNLMSA-N 412.534 2.614 0 1 HFAF COc1ccc([C@H]2c3[nH]c4ccccc4c3Cc3c(O)n(CCN(C)C)c(=O)n32)cc1 169717798 FMZYCMWTQKFAGC-QFIPXVFZSA-N 418.497 2.949 0 1 HFAF COc1cccc(-n2nccn2)c1C(=O)N1[C@H]2CC[C@H]1[C@H](COc1ccc(F)cn1)C2 226064936 DFEKQDAZWFHCQK-XIRDDKMYSA-N 423.448 2.882 0 1 HFAF O=S(=O)(NCc1nc2cccc(C(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2 586942043 QITXVNDXNCXCTO-UHFFFAOYSA-N 413.377 2.831 0 1 HFAF CCc1c(CC(=O)N[C@@H]2CCOC2=O)nc2cccc3c2c1-c1ccccc1C3=O 587105045 ZTYMQUAJAGDKNF-GOSISDBHSA-N 400.434 2.983 0 1 HFAF COCCNC(=O)c1cc([C@]2(CC(C)C)NCCc3c2c(C(C)C)nn3C)c[nH]1 962921341 SUXVJPOMEWGQNE-QFIPXVFZSA-N 401.555 2.683 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@@H]3CN(C)[C@@H](C(F)F)[C@H]3c3ccccc3)ncc12 1772650477 GOVCVXPHYPJYJD-HYVNUMGLSA-N 416.432 2.820 0 1 HFAF O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1 1857588482 WVNZYEMXPLIUOH-KRWDZBQOSA-N 410.367 2.701 0 1 HFAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@H]2[C@@H]1C 2356319690 XYIVJYVJZFZWEX-GCYWZUCISA-N 401.551 2.662 0 1 HFAF CC(=O)O[C@@H]1O[C@@H]2C[C@H](C)[C@@]3(C[C@H](O)c4ccoc4)C(=O)OC[C@@]24[C@@H]1CCC[C@H]34 2356584385 CPBFRRWHJIEUDX-BCTOFHLQSA-N 404.459 2.977 0 1 HFAF CCOc1ccc2ccccc2c1NC(=O)[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O 3874470 PLIGJUHHTJAZTH-OGWOLHLISA-N 414.483 2.940 0 1 HFAF biogenic COC(=O)c1ccc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4cncnc4)c3O2)cc1 11881923 PEXZCMPYZZEQDK-SFHVURJKSA-N 407.401 2.803 0 1 HFAF CNC(=O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21 13601428 QXQREISLOKCMJQ-HNNXBMFYSA-N 419.250 2.991 0 1 HFAF c1cncc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 22939222 FCBBVPHMCOPHEA-UHFFFAOYSA-N 415.545 2.937 0 1 HFAF S=c1oc(-c2ccncc2)nn1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22941565 XWAAMNNJSLUBIO-UHFFFAOYSA-N 411.487 2.772 0 1 HFAF CCOc1nc2c(n1Cc1ccc(OC)cc1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12 28756245 FMNRRZDUYJYCMR-SJORKVTESA-N 409.490 2.912 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2cc(F)ccc2n1 33820063 PYVXYTRWQSRAAA-OAHLLOKOSA-N 405.429 2.930 0 1 HFAF CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)[C@@H]2CCCC[C@H]21 40917082 PJRZQQXWGYRGCW-WOJBJXKFSA-N 405.502 2.871 0 1 HFAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(F)cc3)n2)C1 82140728 CYLJGMIINPBXHM-MRXNPFEDSA-N 411.481 2.611 0 1 HFAF COc1nc2ccccc2cc1CN(Cc1ccccc1)C[C@H](O)CN1CCOCC1 96939081 OVBKDEGTOHEFPU-HSZRJFAPSA-N 421.541 2.939 0 1 HFAF CC(C)CN1C[C@H](CCCCN)N=C(SCCC(N)=O)c2nn(CC(C)C)cc21 139859115 BXAOBODAUFERDG-KRWDZBQOSA-N 422.643 2.868 0 1 HFAF C[C@@](CC1CC1)(NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)c1nn[nH]n1 146255139 RCTGZIHEPDPJNI-KRWDZBQOSA-N 410.400 2.859 0 1 HFAF CCNc1nc(Nc2ccc(S(C)(=O)=O)c3c2OCCO3)ncc1C(F)(F)F 205905180 HYZJXVODIRZJGT-UHFFFAOYSA-N 418.397 2.846 0 1 HFAF COc1ccc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 226133680 UZRGCIPMIVXAHN-CQOVVYFZSA-N 406.364 2.519 0 1 HFAF Cc1nn(C2CNC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 261118547 JESIANVRZVTARG-IBGZPJMESA-N 423.904 2.746 0 1 HFAF Cc1cc(C)nc(N[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2c(F)cccc2-n2nccn2)n1 473170615 BWYZQMQGNXYUFM-HYVNUMGLSA-N 407.453 2.671 0 1 HFAF Brc1nccc2nc(-c3nccnc3I)[nH]c12 587186098 GLAGRIFNBGIDHE-UHFFFAOYSA-N 401.993 2.782 0 1 HFAF COC(=O)C(=O)c1c(-c2cnn(C)c2C)[nH]c2c1c(Br)cc1n[nH]cc12 587623680 ZEIIBNDRLPGGMJ-UHFFFAOYSA-N 416.235 2.871 0 1 HFAF Nc1nonc1[C@]1(c2ccc(F)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978040 QNKFTQGJSGECSM-KZULUSFZSA-N 424.766 2.613 0 1 HFAF CN1C(=O)C[C@H]2CN[C@](C)(CC(=O)Nc3ccc4nc(O)[nH]c4c3)c3cccc1c32 963017535 CUMNXHGLXVNJSF-AMXDTQDGSA-N 405.458 2.566 0 1 HFAF Oc1cc(CNc2[nH]c(=NCCc3c[nH]c4ccccc34)[nH]c3ncnc2-3)ccn1 1857571461 WNHXGCBKCSGHMH-UHFFFAOYSA-N 400.446 2.575 0 1 HFAF Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccccc3)c(-c3cccc(F)c3)cnc21 1857576354 AOEGPLZHTLPXRP-UHFFFAOYSA-N 419.456 2.875 0 1 HFAF O=C(CCc1ccc(O)c2c1CCCO2)C[C@@H](O)CCc1ccc(O)c(OCO)c1 2356371555 LKYIEKHIHVNQPM-KRWDZBQOSA-N 416.470 2.637 0 1 HFAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5OC(C)=O)N3[C@@H]1OC(C)=O 2356698640 GSRQQKLTXCUIFV-FTAGIBCUSA-N 410.514 2.696 0 1 HFAF CC(=O)N1CCC(NC[C@@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)CC1 2356826260 HWKDNNVKSMQTSU-GIVPXCGWSA-N 423.561 2.823 0 1 HFAF CCCCCC(=O)N1C[C@]2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O 13478869 BSGVIAOMGSBTHB-AVRDEDQJSA-N 414.506 2.565 0 3 HFAF CCc1nc2c(OCC(=O)N(C)C)cccn2c1N(C=O)Cc1ccc(OC)cc1 61908650 PFNKALYHMIJOGO-UHFFFAOYSA-N 410.474 2.535 0 3 HFAF Cc1nn(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)c(=O)c2ccccc12 4422961 LKZCTOQTOWSTJJ-GOSISDBHSA-N 409.467 2.678 0 1 HFAF CCc1cccc(NC(=O)Cn2c(=O)n(C[C@@H]3CCCO3)c(=O)c3ccccc32)c1 6819071 DNCVYEYSVPCRMP-SFHVURJKSA-N 407.470 2.543 0 1 HFAF CCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1ccc(-c3ccc(OC)cc3)c(=O)n1C2 25225028 OUXOMTJQEFTFAC-WBVHZDCISA-N 402.516 2.683 0 1 HFAF biogenic C[C@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1F 28224904 LTYHVZKKAHOLFU-RTHLEPHNSA-N 421.350 2.781 0 1 HFAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 40763159 LXIGLGUCCYVSKA-NNFUYEGGSA-N 411.542 2.998 0 1 HFAF C[C@H](Oc1ccccc1C(=O)N(C)C)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45255666 KCEBLUVNIZSTSZ-MSOLQXFVSA-N 423.513 2.529 0 1 HFAF C[C@H](Oc1cccc2nccnc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45261056 RAHAMDOWXJCPRG-SJORKVTESA-N 404.470 2.770 0 1 HFAF CC[C@@H]1CN2C(=O)N(Cc3ccccc3)c3nc(-c4cc(OC)nn4C)[nH]c3C2=N1 72112074 NREAVSHWXOMIDU-CQSZACIVSA-N 405.462 2.800 0 1 HFAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N)CC2 88260797 UKMNCAVNVBIFOX-FGZHOGPDSA-N 402.560 2.995 0 1 HFAF CNC[C@@H]1Oc2cc(-c3ccc(C)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95714993 MWWSJULTBOCADO-WWMYMODYSA-N 418.559 2.650 0 1 HFAF NS(=O)(=O)c1ccc(N2C(=O)CS[C@H]2c2ccc(Br)cc2)cc1 96917047 XODUFPOLWYVYRB-HNNXBMFYSA-N 413.318 2.875 0 1 HFAF CC1=C[C@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@@H]2[C@H]2[C@@H]3C4=C5O[C@](C)(CC[C@@H](OC4=O)[C@H]5C)[C@@H]3C[C@@H]12 101659510 WMRQHSFWMFGIFW-SGNBTFORSA-N 400.515 2.817 0 1 HFAF COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](O)CC2)c(=O)n4C)cn1 101663570 RUSWLTDNJLODMQ-GASCZTMLSA-N 405.458 2.830 0 1 HFAF C[C@]12CC[C@@H](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](O)[C@@H](O)CCC(=O)O)CC[C@@H]12 118936762 JHBLUEHIRYMJOU-NVAPPAQWSA-N 424.578 2.564 0 1 HFAF endogenous,in-man Cc1onc2c1C[C@@]1(CC2)Cc2ccc(Br)cc2[C@]12N=C(N)N(C)O2 141746772 NONDATZVIXXJBM-QZTJIDSGSA-N 403.280 2.821 0 1 HFAF CNC(=O)c1cncc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 144395464 KAJIQYKABLXBBU-GOSISDBHSA-N 421.457 2.624 0 1 HFAF COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc(N)c3)cc1)C(=O)N2C 169705904 QRURHEBCZYOJOF-IBGZPJMESA-N 402.454 2.657 0 1 HFAF CCCCN(C(=O)/C=C/c1ccc(C)cc1C)[C@@H]1C(=O)NC(=O)N(CCC)[C@H]1N 208354280 DJZFKVLAHYNNRF-RRCSEMEMSA-N 400.523 2.561 0 1 HFAF NC(=O)c1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1 587183707 HDDGRYAQWOLBOA-GFCCVEGCSA-N 406.227 2.509 0 1 HFAF COC(=O)c1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2n1 587186232 SFHLYPYFLCIWQI-LLVKDONJSA-N 422.226 2.592 0 1 HFAF CC(C)(C)OC(=O)N[C@]1(c2nc3c(O)nc(S)nc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239855 OVUUMLJQVTXTKZ-UYKLKCEZSA-N 421.523 2.902 0 1 HFAF COC(=O)[C@]1(C)C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)OC(C)(C)C 587401645 VCMFXXFQRIMBNC-LEWJYISDSA-N 404.463 2.854 0 1 HFAF C=CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(C(F)(F)F)cc3)no2)CC1 618017015 DXBVMCXATCLAJK-UHFFFAOYSA-N 415.393 2.592 0 1 HFAF Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCOCC5)nc34)cc2)cn1 653823888 YEOBHROCLHRPLB-UHFFFAOYSA-N 414.469 2.752 0 1 HFAF CC[C@]1(c2c[nH]c(C(=O)NCCOC)c2)NCCc2cc3cccc(OC)c3nc21 963049892 CASTWCQVHNOISP-HSZRJFAPSA-N 408.502 2.747 0 1 HFAF O=C(c1n[nH]c2c1CN(C1COC1)CC2)N1CCC(c2cccc(F)c2Cl)CC1 1772649817 DZHQXNQMYLPSNP-UHFFFAOYSA-N 418.900 2.979 0 1 HFAF O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c(F)cccc12 1857608825 NYBBKZPDXHQHTJ-NRFANRHFSA-N 410.420 2.975 0 1 HFAF Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(C(=N)N)cc2)cc1 1857638170 OULLCUNLLKOZGF-GOSISDBHSA-N 402.520 2.611 0 1 HFAF CC(=O)c1c(O)c(C(C)C)cc2c(c1=O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](O)[C@H]2O[C@@H]3O 2356452204 JBKKPDPDDVIENY-KPUUQYQLSA-N 402.487 2.907 0 1 HFAF CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@]2(COC(C)=O)C(=O)OC 2356593514 MOXXGTUIAARIFB-ZHRMCQFGSA-N 424.497 2.896 0 1 HFAF COc1ccc(Cn2c(CCC(=O)NCCC(C)C)nc3ncccc3c2=O)cc1 6816257 FQNUJNHMKLUODZ-UHFFFAOYSA-N 408.502 2.943 0 3 HFAF COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c(OC)c(O)c1OC 15271443 JNHPUOCZWXTLRZ-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic CCCn1c(=O)c2[nH]c(C34CCC(/C=C/C(=O)O)(CC3)CC4)nc2n(CCC)c1=O 33988656 VPQZQQILWCCMPS-AATRIKPKSA-N 414.506 2.939 0 1 HFAF COc1ccc2c(=O)cc(C(=O)N[C@H]3CCN(Cc4ccc5c(c4)OCO5)C3)oc2c1 40575982 JVYDKTASPQDGEO-HNNXBMFYSA-N 422.437 2.535 0 1 HFAF CCOC(=O)C[C@@H]([C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)n1ccnc1 58602753 IYSYKNHQGOPMET-RQUKQETFSA-N 416.474 2.839 0 1 HFAF COc1cc2nc(NC[C@H](O)CO)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82126689 ACKBGMIHCRSNHU-HOCLYGCPSA-N 412.490 2.628 0 1 HFAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N)CC2 88260798 UKMNCAVNVBIFOX-VXKWHMMOSA-N 402.560 2.995 0 1 HFAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccccc1 95675739 SDPGYCOKVZGVFV-NSISKUIASA-N 415.465 2.562 0 1 HFAF CC(C)[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O 219549826 VXXYNKXMRXANKX-KXBFYZLASA-N 411.424 2.625 0 1 HFAF CS(=O)(=O)c1ccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2c1 587259876 NQQGBQFBOHXAQV-INIZCTEOSA-N 416.503 2.673 0 1 HFAF COC(=O)N1C[C@@H]2CC[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C[C@H]2C[C@@H]1C(=O)O 587401216 UDTHOYNMNZXRBE-ZKHSXXBISA-N 402.447 2.623 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1cc(OC)c(OCC(=O)O)c(OC)c1)[C@@H](C2)C3=O 587441232 RXTFNIYNHWSBLE-RNODOKPDSA-N 400.383 2.665 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cnc2ccccc2c1 653790094 DWICMVYFMPAZJL-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1F 1772577281 MHZDPFUDGZFVAD-UHFFFAOYSA-N 412.400 2.521 0 1 HFAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@H](CC(C)=O)C=C[C@]([C@@H](C)O)(C1)[C@H]23 2356414546 YWUGGBANBSKBFA-NOBWNEEYSA-N 408.498 2.540 0 1 HFAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@H]2C[C@@H]1C(=COC)C(=O)OC 2356452138 GOOQGTUGASFJCR-PYWFAVPRSA-N 414.502 2.709 0 1 HFAF COCc1cn(C[C@H](C)n2c(=O)c3ccccc3n2Cc2cc(C(C)C)no2)nn1 199229272 UATYSAJSQMQCES-HNNXBMFYSA-N 410.478 2.962 0 3 HFAF O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1 4238988 TZXYYVHNWAKJLI-UHFFFAOYSA-N 419.510 2.994 0 1 HFAF C[C@H]1CCC[C@H](NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)[C@@H]1C 5785793 QJUCDWALFNFHBW-VBQJREDUSA-N 415.939 2.988 0 1 HFAF COC(=O)c1cc2[nH]c(C(=O)N[C@@H]3Cc4ccccc4N(C)C3=O)cc2cc1Cl 13587923 PFLLTJTWVIYVFS-QGZVFWFLSA-N 411.845 2.925 0 1 HFAF C[C@@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F 28225354 ISKRXKLHQHUGBF-RFAUZJTJSA-N 403.360 2.642 0 1 HFAF CCC(=O)c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12 33505289 UEJWSLXOWXHOTA-XKVFNRALSA-N 408.665 2.806 0 1 HFAF COc1cc([C@@H]2C3=C(COC3=O)N(C)c3cc4c(cc32)OCO4)cc(OC)c1OC 34011180 UNJGJEIRNYLBQQ-IBGZPJMESA-N 411.410 2.834 0 1 HFAF O=C(NC1C2CC3CC(C2)CC1C3)[C@@H]1SCCN1S(=O)(=O)c1ccccc1F 66251472 VRTOCFZKAMNZHB-SSKZLSMOSA-N 424.563 2.830 0 1 HFAF Cc1ccc(C)c(C(=O)N2CCN(c3ccc(C(=O)NCCC4CC4)nn3)CC2)c1 95594283 KOCLPXHENKOLAS-UHFFFAOYSA-N 407.518 2.586 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@H](C)CO2 95689701 PRQHOYZGRSXLAM-RZQQEMMASA-N 420.554 2.654 0 1 HFAF Cn1cc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3c(=O)[nH]ccc23)cn1 96174444 GCENGWFOWKJVCB-UHFFFAOYSA-N 402.458 2.904 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2c2nc(-c4ccccc4)ncc2C[C@]3(O)[C@H]1C5 195272498 XUUWKSLSKQMXRE-KGEBQXBDSA-N 413.477 2.768 0 1 HFAF COC(=O)[C@H](C)[C@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963231576 NFWROXREDUZBTJ-KLGSUFROSA-N 420.465 2.895 0 1 HFAF Cc1nnc([C@H](CO)NC(=O)c2c(C)nc3c(OCC4CCCCC4)cccn23)o1 1772639373 OMRWOKWHCPERPE-INIZCTEOSA-N 413.478 2.757 0 1 HFAF CN1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1 1857633050 VQKPLQVBEMYPHE-QPPBQGQZSA-N 405.590 2.857 0 1 HFAF COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)o3)cc12 8624928 ZGYCMQQAWDLQMY-UHFFFAOYSA-N 421.247 2.873 0 3 HFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2cnccn2)C1 4612083 DDCRBIDVIWRUSN-YFVAEKQCSA-N 408.502 2.680 0 1 HFAF O=c1c(Cl)c(N2CCN(c3ccccn3)CC2)cnn1-c1nc2ccccc2o1 4928767 BVSQUDWCOQMXIF-UHFFFAOYSA-N 408.849 2.749 0 1 HFAF CCCOc1ccc(NC(=S)NCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 13755584 VZFMPOBNGWMGHB-UHFFFAOYSA-N 400.508 2.727 0 1 HFAF COc1cc(C[C@H]2C(=O)OC[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 14437792 PXGBYNPVEFKJGA-HUUCEWRRSA-N 416.426 2.721 0 1 HFAF biogenic CC(=O)O[C@@H]1[C@H](OC(C)=O)CC(C)(C)[C@]2(O)CCc3c(cc(O)c(C=O)c3C)[C@@]12C 14761401 KWOVIFZNTAPYCQ-YXPKMTABSA-N 418.486 2.741 0 1 HFAF biogenic COc1cc(C[C@H]2[C@@H](Cc3ccc4c(c3)OCO4)CO[C@H]2O)cc(OC)c1OC 14928890 SOCNBZCAGNYAED-PONJGIIJSA-N 402.443 2.807 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(Cl)ccnc12 33922370 BCTJECWBYXXPLB-CYBMUJFWSA-N 410.861 2.772 0 1 HFAF O=P(O)(O)C(C[n+]1cccc(-c2ccc(-c3ccccc3)cc2)c1)P(=O)(O)O 35049976 LZNRKPURRLNZHV-UHFFFAOYSA-O 420.318 2.990 0 1 HFAF COC(=O)c1c[nH]c2ccc(NC(=O)CNC(=O)Nc3ccc(N(C)C)cc3)cc12 95580400 OJRIBJJWRAASQC-UHFFFAOYSA-N 409.446 2.781 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CN(C(=O)c2ccccc2F)C1 95864875 DMDRYOVUEQJZAY-HXUWFJFHSA-N 423.488 2.699 0 1 HFAF O=C(O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 95900223 MPRUPAINZQILBH-VKSDOSABSA-N 416.405 2.939 0 1 HFAF CO[C@@H](C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116187112 FVOJSPXCFRQSFF-MEDUHNTESA-N 423.408 2.681 0 1 HFAF Cc1csc([C@H]2O[C@@H](C)Cn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)n1 209511906 CNCKYRDNFIDMGV-DJJJIMSYSA-N 422.510 2.979 0 1 HFAF CN(C[C@H](O)CN1CCc2ccccc2C1)c1cccc(CNC2CCOCC2)c1 219778027 CDGRGCNRTUXAGY-VWLOTQADSA-N 409.574 2.811 0 1 HFAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)CNc3ncccn3)c2F)cn1 224561530 MBDKSPSEABSYPP-AWEZNQCLSA-N 410.453 2.774 0 1 HFAF C=Cc1c(C)nn(CCCCN2CCN(c3ccccc3OCC)CC2)c(=O)c1N 473112818 DKXYYJHFKYNDEN-UHFFFAOYSA-N 411.550 2.778 0 1 HFAF COc1ccc2c(c1)NC(=O)CN(C(=O)C[C@H](N)[C@H]1CCc3cc(F)c(F)cc31)C2 473134079 DRVZRKLYODOEHC-KXBFYZLASA-N 415.440 2.702 0 1 HFAF COc1ccc(-n2c(CCN(C(C)=O)C(C)=O)nc3ccc(Cl)cc3c2=O)cc1 473170764 RHVYQKLXLYKYHP-UHFFFAOYSA-N 413.861 2.985 0 1 HFAF O=S(=O)(NCc1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc2c(c1)OCCO2 586941670 MEODQKWPXCVVQJ-UHFFFAOYSA-N 415.258 2.514 0 1 HFAF N=c1[nH]c2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc-2c(Cl)[nH]1 587018527 GACLSYCLQKNZLV-UHFFFAOYSA-N 400.851 2.856 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)N2C 587777157 ZJPIUYDJUVPPCQ-BHEXPECMSA-N 411.315 2.973 0 1 HFAF Cn1nc(C(F)(F)F)c([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1O 962957754 CNHUZVOCVUDKOV-RDDDGLTNSA-N 411.714 2.764 0 1 HFAF O=C(NCc1ncccc1F)c1csc(CCNCc2cccc3nc[nH]c23)n1 1857582586 VMESCFXCOVWUMB-UHFFFAOYSA-N 410.478 2.816 0 1 HFAF COc1ncc2cc1NS(=O)(=O)CCCCN(C)Cc1ccc3c(c1)N2CCO3 1911578342 QLABGQYCOWRBPE-UHFFFAOYSA-N 418.519 2.588 0 1 HFAF CO[C@@]12CC[C@]3(CO1)[C@@H](CC[C@@H]1[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]13O)C2 2356644436 GFPPTQYNSHRMQH-GRUNAHJYSA-N 418.530 2.567 0 1 HFAF CC(C)(C)CN1CCC(Oc2cccc(C(=O)N3CCNC(=O)C3(C)C)c2)CC1 12612930 YGDSYTOZCWQTMO-UHFFFAOYSA-N 401.551 2.927 0 3 HFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N[C@]21CCCN(CCC(C)C)C1=O 61921227 WGGZXNIMIMKARV-DBYOASNMSA-N 411.546 2.668 0 3 HFAF COc1ccc(CN2C[C@@]3(O)CC[C@@H](O)[C@@H](OC)[C@@H]3[C@@](C)(O)[C@@H]2CC=C(C)C)cc1 199724212 FDNXWIQKYGVBRA-ISGSKPSGSA-N 419.562 2.504 0 3 HFAF COc1cc(C[C@H]2C(=O)OC[C@@H]2[C@@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC 17299845 VJZSYTJVILGESJ-SIFCLUCFSA-N 416.426 2.506 0 1 HFAF biogenic,in-vitro C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C)Cc1c[nH]c2ccccc12 28012574 FOGXNRQBQROVML-IKGGRYGDSA-N 420.513 2.538 0 1 HFAF O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCC[C@@H]3CO)c(F)cc2c1=O 29343219 ASGCRDMVBIOIHQ-CQSZACIVSA-N 400.381 2.928 0 1 HFAF CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1COC(=O)Cc1cccc(Cl)c1 39188026 ONXGIEJBNQLITK-INIZCTEOSA-N 410.898 2.941 0 1 HFAF in-vivo CCN1C[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O 40403249 PBZCVULNNNFCSF-AWEZNQCLSA-N 408.433 2.740 0 1 HFAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCOCC2)c1 43526751 POZQLLWBYIXIPJ-ZIFCJYIRSA-N 404.580 2.573 0 1 HFAF biogenic CCOC(=O)[C@H]1CN(Cc2cc(C(=O)O)c(=O)n3ccccc23)Cc2ccccc21 66066459 LKQCZXGZIQSDGD-IBGZPJMESA-N 406.438 2.660 0 1 HFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ncc(-c3ccccc3F)cc2C1=O 95716850 BAHHXHYBMMJGFL-QEEYODRMSA-N 401.482 2.669 0 1 HFAF COc1ccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95903970 MKYNMSIXUUXHSG-UFYCRDLUSA-N 419.522 2.564 0 1 HFAF Cc1oc2c(N3CCN(C4CC4)CC3)c(F)c(F)c3c(=O)c(C(=O)O)cn(c1C)c23 100869816 GIILDOBMCZJNAB-UHFFFAOYSA-N 417.412 2.923 0 1 HFAF COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCO)nc12 113653129 BPTXXXCWMKGAFJ-UHFFFAOYSA-N 409.471 2.929 0 1 HFAF COc1ccc([C@@H](CO)Nc2ncnc3c2CN(c2ccc(Cl)cn2)CC3)cn1 114997923 WPBBTBJCOJRQNE-QGZVFWFLSA-N 412.881 2.637 0 1 HFAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C(=O)[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118924590 NFUGHCZEBXGBJM-MFPCWVPUSA-N 422.562 2.628 0 1 HFAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccsc1 299876140 FDJNVSRXIJJTTM-LXGCGDOSSA-N 400.548 2.972 0 1 HFAF COc1cncc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c12 586941794 BQEKBJGTCJFNEB-UHFFFAOYSA-N 401.275 2.794 0 1 HFAF COc1ccc2c(Oc3ccc(NC(=O)CN4CCN(C)CC4)cc3)cc(=O)oc2c1 1857555001 HKMMGEQBLVNHBB-UHFFFAOYSA-N 423.469 2.780 0 1 HFAF CCC[C@@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C=CN=C3C2)c1 2356823141 GJHDTWXEQZECTL-QUCCMNQESA-N 414.502 2.700 0 1 HFAF Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)cc1F 4882281 JUZVJRQPDAYPMS-UHFFFAOYSA-N 413.430 2.571 0 3 HFAF CCOc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)NC[C@H](O)CO 773809 SMUOVTOXXHJRSL-HNNXBMFYSA-N 400.406 2.629 0 1 HFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCN2CCOCC2)c1 4049396 GOXNIVKJFKLWSJ-GGAORHGYSA-N 423.513 2.626 0 1 HFAF O=S(=O)(CCc1ccccc1)c1nnnn1-c1ccc(F)cc1Br 13815240 WQSFHCRPVCBFIR-UHFFFAOYSA-N 411.256 2.580 0 1 HFAF COc1cc2c(c(O)c1OC)N(C(C)=O)[C@@H]1CC[C@]34CCCN5CC[C@]21[C@@]53OCC4 14857156 RRBZDBHWSABCEC-LMDOGRNLSA-N 414.502 2.779 0 1 HFAF biogenic CNc1nc(Cl)nc2c1ncn2C[C@@H](COC(C)=O)COC(=O)c1ccccc1 27652735 RFFFGTVHUIGTQC-ZDUSSCGKSA-N 417.853 2.558 0 1 HFAF Nc1nc(NCc2ccc3ccccc3c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1 40861902 DSZIETIFPPOGBK-IBGZPJMESA-N 414.469 2.841 0 1 HFAF CCCCOc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)c2ccccc12 40865258 VPULGGKDIAMBMW-OAHLLOKOSA-N 409.460 2.615 0 1 HFAF COc1ccc(C(=O)N2CCN(Cc3ccc4oc(=O)cc(OC)c4c3)CC2)cc1 45498286 MOBZZCUQMOGDED-UHFFFAOYSA-N 408.454 2.768 0 1 HFAF Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3OC(F)(F)F)ncc1CC2 64512419 GCFCQBCBKXQUCD-UHFFFAOYSA-N 404.352 2.717 0 1 HFAF CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)C2CCOCC2)[C@@H]1CO 95878135 HXTDIZPPWONENB-FHLIZLRMSA-N 409.324 2.576 0 1 HFAF CCO[C@@H](O)[C@H]1CCC/C=C/CCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O 95921250 YLRTXPICDJPGMD-CVRKFZKPSA-N 411.882 2.694 0 1 HFAF in-vitro CCS(=O)(=O)N1CCC[C@@H](Nc2nc(C)ccc2-c2cnc3[nH]ccc3n2)C1 169220863 HLKWWAPBFBSHJI-CQSZACIVSA-N 400.508 2.554 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)c(F)cc3[nH]2)[C@H](C)O)cc1 586937102 KNPVRZYNGATHKC-FVMDXXJSSA-N 413.858 2.764 0 1 HFAF O=C1Nc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc2C1(F)F 653701051 INRDSDRIVSDSPB-UHFFFAOYSA-N 418.219 2.798 0 1 HFAF O=C1COc2cc3ncnc(Nc4ccccc4)c3cc2N1CCCN1CCOCC1 653719618 RWTVBTMCWHUZPO-UHFFFAOYSA-N 419.485 2.821 0 1 HFAF CC(=O)Nc1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1 653866713 KGGDGHGCXBYPKQ-UHFFFAOYSA-N 404.426 2.970 0 1 HFAF Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(c2ccccc2)CC1 1772621301 XOIZTLBSABIUDC-UHFFFAOYSA-N 409.457 2.668 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)c(C)c3)C(C)(C)O)nc(CO)c12 1772642443 QSVXHULHHJJACA-KRWDZBQOSA-N 417.441 2.540 0 1 HFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCC3)[C@H](O)[C@H]2[C@@H]1C 2356317158 TWHLXRJLKWGXNJ-RCPBRWFASA-N 408.583 2.636 0 1 HFAF CC(=O)NCCNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3cncn3C)o2)C[C@@H]1C(C)C 2356438953 ZLAXXXNPJCRPON-GBESFXJTSA-N 414.554 2.593 0 1 HFAF CCCCNC(=O)C(C)(C)n1cc(NC(=O)c2cncc(Br)c2)cn1 205226835 NQUCWUBODGGYJU-UHFFFAOYSA-N 408.300 2.944 0 3 HFAF CCS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C[C@H](NS(=O)(=O)C(C)C)C3)c1 35933592 HEBVYFHUZGQKNN-HXUWFJFHSA-N 422.572 2.910 0 1 HFAF COC(=O)CCCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 36330696 OIUCRKOQFFYWPU-UHFFFAOYSA-N 419.566 2.836 0 1 HFAF COc1ccccc1N1CCN(CCCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1 45287161 UHNCWRZVAFFHBJ-UHFFFAOYSA-N 422.529 2.570 0 1 HFAF COCCOc1cncc(-c2cc3c(cn2)CCCc2c-3[nH]c3c2C(=O)NCC3)c1 72109816 GYMYUYFFWPXNDR-UHFFFAOYSA-N 404.470 2.939 0 1 HFAF COc1ccccc1C(=O)c1cnc(NCCCNC(=O)Nc2ccccc2)nc1N 72175835 MWQZCHKLRVFMMS-UHFFFAOYSA-N 420.473 2.922 0 1 HFAF O=C([C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1)N1CCNCC1 82085399 YEIGORSHZWNSIU-FQEVSTJZSA-N 404.470 2.531 0 1 HFAF CN1[C@@H](c2ccc(C(=N)N)cc2)[C@H]2CN(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2C1(C)C 87705714 IAOLMNGSIHITNM-WMQCIHAUSA-N 420.513 2.739 0 1 HFAF CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CN(C(C)C)CC3)CC(=O)N2 96934203 LYHVXWSFZMNNBI-UHFFFAOYSA-N 424.549 2.963 0 1 HFAF COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(N)=O)C(C)(C)C)OC1=O 98203164 PUSUAJAHSRMNTN-RWRSZQQUSA-N 404.507 2.543 0 1 HFAF O[C@@H](c1nccs1)[C@@H]1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1 146713842 GMCJXFMZACJNRH-DNVCBOLYSA-N 411.531 2.873 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ncccc3C)c(=O)n(C)n2)nc1 218538403 TWWJQWVDIZXILT-WBVHZDCISA-N 407.474 2.682 0 1 HFAF COCC(=O)N(CCCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C 299833406 KVTYCLGVKMJNNN-UHFFFAOYSA-N 417.547 2.681 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(Br)c(O)c2[nH]1 586931008 ZAIHSWXTGFKKDU-UHFFFAOYSA-N 412.265 2.566 0 1 HFAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cnnc(O)c4[nH]3)CC2)cc1 586954830 JDBUTIOKYYUQAN-UHFFFAOYSA-N 401.492 2.750 0 1 HFAF CCCSc1nc(N2CCN(C)CC2)c2ncc(=O)n(Cc3cccs3)c2n1 1857770788 DJLCRBVZRDIAFG-UHFFFAOYSA-N 416.576 2.550 0 1 HFAF CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@]2(C)C(=O)CCC(C)(C)[C@]12O 2356648965 VNHUSIPNEGYFJQ-CSNLPJAWSA-N 400.471 2.813 0 1 HFAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCO)cc1 4081088 OSIYHLVXLKYOBU-MJGOQNOKSA-N 405.857 2.745 0 1 HFAF CCn1c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc2n(CC(C)C)c1=O 13587136 WSOPSEZRXVRSIN-UHFFFAOYSA-N 405.296 2.916 0 1 HFAF c1cncc(CCNc2nc(-c3cccc4[nH]ncc34)cc(N3CCOCC3)n2)c1 66258307 GLMZDYGRIBXRAZ-UHFFFAOYSA-N 401.474 2.906 0 1 HFAF O=C(N[C@H](c1ccccn1)C(F)(F)F)c1nc(N2CCOCC2)n2ccccc12 71317821 FKNCVLQSUDOQES-MRXNPFEDSA-N 405.380 2.599 0 1 HFAF O=C1CCC(=O)C1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1 72118538 NEPRKEJWNUPGDD-UHFFFAOYSA-N 405.903 2.952 0 1 HFAF CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc21 73221751 WMUOCKJUZCEMCY-UHFFFAOYSA-N 402.462 2.665 0 1 HFAF in-vitro CCn1c(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)n[nH]c1=S 84586948 YCCMRLJQVUFDES-UHFFFAOYSA-N 412.475 2.615 0 1 HFAF O=C(Nc1cc(F)ccc1F)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO 95677479 HBSXUOUHADHDTK-URLQWDBASA-N 421.448 2.554 0 1 HFAF C[C@H]1C[C@@H](O)[C@@]23C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@H]1[C@@H]2CC[C@@H]3C 136657709 KJHICOOTWQEHPN-DVMFOLSNSA-N 422.606 2.637 0 1 HFAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CCC[C@@H](N)CC1 143785664 MZEDYGZPEWMQOQ-CQSZACIVSA-N 423.496 2.773 0 1 HFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@H]4CN(C(=O)c5ncco5)C[C@@H]4C3)nc21 145090667 IOSGOHFTBLNTCF-HOTGVXAUSA-N 421.501 2.945 0 1 HFAF CCN1C(=O)C[C@@H](c2nc3cccc(S(N)(=O)=O)c3[nH]2)[C@@H]1c1ccccc1Cl 587060742 DDIHKIVSRYRHII-XIKOKIGWSA-N 418.906 2.941 0 1 HFAF Oc1nncc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c12 587157535 NZGJBFFUXHGIOV-UHFFFAOYSA-N 405.187 2.795 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1c2cnn1C 587760714 QCOMQDURXSIEIJ-DYBLOJMWSA-N 421.270 2.518 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(Cl)cc3)C(C)(C)O)nc(CO)c12 1772600830 JLJDVNDOHAKXKA-INIZCTEOSA-N 419.869 2.746 0 1 HFAF O=C1CCCN1CCCN1C[C@@H](C(=O)N2CC=C(c3ccccc3)CC2)CCC1=O 12711798 YPAUGCWGZZBJEB-NRFANRHFSA-N 409.530 2.553 0 1 HFAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1CC[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 26729946 OZZXOUBEEJVMRP-WLOOLWSVSA-N 408.347 2.565 0 1 HFAF Cc1csc2c(=O)n(O)c(=O)n(Cc3cccc(-c4ccc(C(N)=O)cc4)c3)c12 28356234 QRJBSCORMUBJFG-UHFFFAOYSA-N 407.451 2.585 0 1 HFAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2ccccc2F)O1 28974314 AXSGBXIHPORTRP-HJFSHJIFSA-N 407.342 2.893 0 1 HFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O 38192501 JVHRWSUOCUQWIS-LRQRDZAKSA-N 424.497 2.572 0 1 HFAF CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cncn2)n1 40564169 KDRSWVUHGUCIIW-SFHVURJKSA-N 417.558 2.769 0 1 HFAF [O-][n+]1nc2c(I)cnn2c2cc(OC3CCCCC3)ccc21 43018967 KHOFARZNRROJCV-UHFFFAOYSA-N 410.215 2.832 0 1 HFAF O=C(N[C@@H]1CCCc2ccccc21)c1coc(CN2CCN(c3ncccn3)CC2)n1 55270635 XOCBDZOZIHREDF-LJQANCHMSA-N 418.501 2.594 0 1 HFAF C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)COc1ccccc1 72138325 IMBYZUNGLYYGAU-KRWDZBQOSA-N 408.502 2.550 0 1 HFAF COc1cc(-c2cc3ncccc3c(NCc3n[nH]c(=O)o3)n2)cc(OC)c1OC 114020466 VKJBGUINZIZFKU-UHFFFAOYSA-N 409.402 2.611 0 1 HFAF O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(-c3cccc(OC(F)(F)F)c3)c12 114874636 TYNGBTFQLHIIJC-UHFFFAOYSA-N 423.299 2.879 0 1 HFAF O=S1(=O)CCC[C@@H]2Nc3ccnn3[C@@H](c3ccc(F)c(Br)c3)[C@@H]21 169306432 LDODHLJYKDEZAM-AEGPPILISA-N 400.273 2.745 0 1 HFAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3nc(Br)c[nH]c-3n2)cc1 586937136 PMBQZLXZGYOHEO-SECBINFHSA-N 410.297 2.811 0 1 HFAF CCN(CC)c1ccc(-c2nn(CCS(C)(=O)=O)c(=O)c3ccccc23)c(O)c1 587666991 FEOILCNQAUUOMP-UHFFFAOYSA-N 415.515 2.660 0 1 HFAF CCn1c2c(c(=O)n(Cc3cccc(OC)c3)c1=O)CN(Cc1ccccc1)CC2 1857577437 TVJGKHIVFVDUHE-UHFFFAOYSA-N 405.498 2.645 0 1 HFAF O[C@@H]1[C@H](NCc2ccc(Cl)c(Cl)c2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356295390 HHFXUWSMQWBPTC-QCODTGAPSA-N 404.681 2.659 0 1 HFAF CC(=O)OC[C@]12CCC[C@]3(C)C(=O)O[C@H](C[C@H](C)[C@]14CC[C@]1(COC(=O)C1)O4)[C@@H]32 2356504722 CDZQQSWVKUGOFL-LJXRFHJKSA-N 406.475 2.542 0 1 HFAF CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C)(C)C 4161211 BDELSPDMKIYLKW-INIZCTEOSA-N 416.526 2.706 0 3 HFAF COc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)C[S@](=O)C3)cc1 4105703 YHACBJJPWMIAKR-GDLZYMKVSA-N 411.439 2.624 0 1 HFAF CN1C(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 13606607 LPIIMXJXFCNIFF-OFNKIYASSA-N 412.493 2.513 0 1 HFAF O=C(CC[C@@]1(Cc2cccs2)CCC(=O)N1)NC[C@H]1COc2ccccc2O1 14957301 JRTMNEAWBULDHD-BTYIYWSLSA-N 400.500 2.676 0 1 HFAF CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2ccn(CC)c2=O)CC1 27977509 UANKXGWXYAXTPK-UHFFFAOYSA-N 414.550 2.594 0 1 HFAF CCOc1ccc(Oc2cc([C@@H]3O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45253393 ZZWKQTNFWCJGDA-SWBPCFCJSA-N 410.850 2.658 0 1 HFAF O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1cccnc1 64549671 KHQIQPQMMQPOOI-UHFFFAOYSA-N 420.494 2.857 0 1 HFAF CCNc1nc(N2CC[C@H](NC(=O)c3ccoc3)C2)nc2cc(OC)c(OC)cc12 82119064 ZGJTWDVGYNMBJK-AWEZNQCLSA-N 411.462 2.681 0 1 HFAF CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874915 PCYHNEHKQZPWLJ-VABKMULXSA-N 414.571 2.928 0 1 HFAF Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)CF)cc3)c(N)c2c1C 220923921 VWOQOHLAWLFLOB-UHFFFAOYSA-N 408.480 2.521 0 1 HFAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CCCO)c(NC(C)(C)C)nc34)[nH]c21 222361956 ZMLWOFMZTHIIIJ-GFCCVEGCSA-N 409.490 2.789 0 1 HFAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OC[C@@H]2C[C@H]3CC[C@H]2C3)cc1F 261192483 ZRERZIJINKUFKQ-SRVKXCTJSA-N 404.891 2.830 0 1 HFAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 299883579 ROOJTLSASZDNMQ-AQNXPRMDSA-N 420.550 2.983 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(CC(C)C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 963001701 ZUTCWPNQAFBKLE-ORAYPTAESA-N 417.836 2.981 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5C[C@H](C4)N5)cc3)sc2n1 1857587658 ILRPBBHJAOWTIE-IYBDPMFKSA-N 407.543 2.710 0 1 HFAF COCCNC(=O)C(C)(C)n1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1 205215008 IKZNLKMYOUWMJR-UHFFFAOYSA-N 416.522 2.696 0 3 HFAF CC[C@@H](C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1)n1ncn2c(cc3occc32)c1=O 15943740 XYZIQXAOCVCUHG-ZACQAIPSSA-N 413.522 2.678 0 1 HFAF CCCCCNC(=O)CC(=O)NC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26494979 KYNYWAMBMSGLAA-DGFGQBJCSA-N 408.539 2.794 0 1 HFAF O=C(O)CC[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCC2)CC1 27212167 KAQJBAYMYGDBBQ-QGZVFWFLSA-N 421.925 2.991 0 1 HFAF CCCCOC(=O)N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1C(=O)O 28756741 TVAXYPNXLWJUKU-QZTJIDSGSA-N 418.490 2.549 0 1 HFAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](OC(=O)NCc4ccccc4)CO[C@@H]32)n1 36368928 FURRIMZVZZCQFA-UKBAYJJMSA-N 412.490 2.647 0 1 HFAF biogenic COC1=C(c2cccc(F)c2)C(=O)O[C@H]1[C@H](O)c1ccc(N2CCOCC2)c(F)c1 95594495 ZZRYEVFXQBBSJU-CTNGQTDRSA-N 417.408 2.818 0 1 HFAF COc1cccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C)O3)c1 95810328 XVQVWZXHMMYUAB-MRUHUIDDSA-N 413.518 2.539 0 1 HFAF COc1ccc(OC)c([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)[nH]c(=O)n3C)c1 104003096 OKNMLZKPDRYHGS-MRXNPFEDSA-N 417.421 2.640 0 1 HFAF CC1=C[C@@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C\C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 169371245 TYOGSRFPSVCJQL-UQBCDOPNSA-N 417.546 2.659 0 1 HFAF C[C@H](O)[C@@H]1CN(C(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCO1 224785528 PANIODODGMSTGI-QKKBWIMNSA-N 422.460 2.754 0 1 HFAF COc1cc(Br)c([C@H](N)c2nc3ccc(C(=N)N)cc3[nH]2)cc1OC 586975003 IKWFKYMRGFLSNX-HNNXBMFYSA-N 404.268 2.675 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587397462 AUHGOJCEXAQBRF-DYXJYMTDSA-N 416.474 2.852 0 1 HFAF CC(=O)N[C@H](O)[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755063 LRYWSNBIGLNMRA-ZKWAXGPOSA-N 407.283 2.821 0 1 HFAF CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1 1772574481 PNDDOSJAKNIYIV-QAQDUYKDSA-N 422.620 2.916 0 1 HFAF O=C(O)[C@@H]1[C@@H](Nc2cc3nncn3c(-c3c[nH]c4ncc(F)cc34)n2)[C@H]2C=C[C@H]1CC2 1857541902 RBARCNBDRUROEX-IGWOWPFTSA-N 419.420 2.884 0 1 HFAF CC1(C)OCCn2c1nc(-c1nc(Cc3ccc(F)cc3)c(Cl)[nH]1)c(O)c2=O 1911574554 CRJDWPSTMYJGMK-UHFFFAOYSA-N 404.829 2.988 0 1 HFAF CC[C@H](C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@]2(O)CC[C@H](OC(C)=O)[C@H](C)[C@@]12C 2356651437 NQUDNNNRNDPWFZ-QHIVQJIBSA-N 408.491 2.689 0 1 HFAF CC1=CCCc2cc(O)cc(c2)NC(=O)C[C@H](O)C=CC=CC[C@H](O)[C@H](C)[C@H]1O 2356832041 JSYCWEMXHQSUGT-RZNKLVQRSA-N 401.503 2.835 0 1 HFAF CN(C)C[C@@](C)(O)c1ccc2c(c1)CN(C(=O)Cc1c(F)ccc(F)c1F)CCO2 14988140 NPUAALDVZONNJW-JOCHJYFZSA-N 422.447 2.837 0 1 HFAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143829 NWNPUOMEIZNTAL-UHFFFAOYSA-N 412.490 2.909 0 1 HFAF CC1(C)C[C@H]2[C@H]1CC[C@@]1(O)C[C@@]2(C)CC[C@@H]1N(O)c1ccc(C(=O)NCCO)cn1 169295817 PRTWBOPTBXPVPM-QCPUXGRMSA-N 417.550 2.745 0 1 HFAF NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccc(-c2ccccc2)cc1 169309423 IGAYCWMECOXAOG-UHFFFAOYSA-N 408.512 2.993 0 1 HFAF CC1(C)O[C@@H]2O[C@@H](Cc3cn4ccccc4nc3=O)[C@H](OCc3ccccc3)[C@H]2O1 299849766 UZKQGHSZMIRTFW-KMQSCTNJSA-N 408.454 2.699 0 1 HFAF C[C@H](N[P@](=O)(Oc1ccccc1)O[C@@H]1C[C@H](O)[C@@H](CO)C1)C(=O)OC(C)(C)C 299856105 HRKPDPTUZRJABU-OHHBGVIASA-N 415.423 2.642 0 1 HFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 587208059 XYIWWGQXVSPZPM-KRWDZBQOSA-N 408.414 2.890 0 1 HFAF Cc1nn(C)c(C)c1[C@]1(C(N)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342252 MITPRJYMPCUCRH-KNQAVFIVSA-N 409.417 2.621 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 587403669 KCWQVMSPKSWTKH-XMMPIXPASA-N 417.417 2.934 0 1 HFAF Cc1[nH]c2cc(Cl)c(F)cc2c1CCCN1C(=O)[C@H]2[C@H](N=CN2C)N(C)C1=O 587631709 JFHJXXCICKJZQY-IAGOWNOFSA-N 405.861 2.764 0 1 HFAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OC)N[C@H](C)Cc1cc(Br)c(F)cc12 587810190 UBOKEGYCSUWVOC-VNUVAIDESA-N 414.271 2.690 0 1 HFAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](Cn3c(=O)oc4ccccc43)N12 962647157 UUOSZGIJDIQPBE-WZONZLPQSA-N 403.438 2.983 0 1 HFAF CC[C@@]1(c2cnc(NC(N)=S)nc2O)c2cccc(Br)c2CCN1C 963280668 OJEUJBCYIONNII-KRWDZBQOSA-N 422.352 2.742 0 1 HFAF CCC(=O)c1n[nH]c2cc(O)c(C(=O)N(C)c3ccc(N4CCOCC4)cc3)cc12 1772639873 PCWNSGUXSZIRNC-UHFFFAOYSA-N 408.458 2.974 0 1 HFAF CN1CCCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1 1857583888 KDKNHJDGMGSKPD-UHFFFAOYSA-N 412.501 2.789 0 1 HFAF O=C(NCc1ncccc1F)c1coc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1 1857584033 ACUJSRZEXITIKM-UHFFFAOYSA-N 420.448 2.657 0 1 HFAF CN(CCc1ccc(S(=O)(=O)N(C)C)cc1)C(=O)NCCCc1ccccc1 1857656551 PDBCJYHZJFKIHF-UHFFFAOYSA-N 403.548 2.754 0 1 HFAF CC(C)(C)C(=O)NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O 2356287937 SGUFEUIHQPGLSQ-IHPCNDPISA-N 402.491 2.867 0 1 HFAF O=C(Cn1nc(Cc2cccnc2)c2ccccc2c1=O)NCc1ccc(F)cc1 4907366 ORIIWRRRCSFMSN-UHFFFAOYSA-N 402.429 2.838 0 3 HFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCCC3)c21 2458908 YKXAOSYKRAIOEC-UHFFFAOYSA-N 401.326 2.969 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1CC[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29391350 KBLRFWMWWKRZIA-WXWKEVLISA-N 418.346 2.840 0 1 HFAF Cn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4nc5ccccc5s4)CC3)nc21 45314932 UZGXZCHEEBERME-UHFFFAOYSA-N 421.482 2.568 0 1 HFAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc2ccnn12 49054908 XHNDFNBWFFSSFS-QFIPXVFZSA-N 401.470 2.847 0 1 HFAF Cc1c(Cc2ccc(=O)n(Cc3ccncc3)n2)c2cc(F)ccc2n1CC(=O)O 95563070 AULWWZBEOWQPMC-UHFFFAOYSA-N 406.417 2.764 0 1 HFAF CN(C)C(=O)CN(C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(C)(C)C 146508004 MWQNORNGPAWNNX-UHFFFAOYSA-N 424.492 2.655 0 1 HFAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(C5COC5)C[C@H]43)n(CC3CC3)n2)cc1C(F)F 148102158 UFJSRKPYYYWBRZ-MNZLEMJZSA-N 401.461 2.919 0 1 HFAF Cc1nc(C[C@@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)no1 224861041 QYMXFRIVGZZMAD-MRXNPFEDSA-N 401.430 2.636 0 1 HFAF CN(Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)S(=O)(=O)c1cccnc1 586928611 FXPBBVWMGHRMNW-UHFFFAOYSA-N 408.487 2.610 0 1 HFAF NS(=O)(=O)c1ccc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2c1 587167631 PECDGQMBOXEWQL-MRXNPFEDSA-N 403.439 2.718 0 1 HFAF CCOC(=O)[C@@]1(c2csc(N)n2)N[C@H](C)Cc2cc(Br)c(F)cc21 587852650 MOTLDJIGDOSFKA-VPTHRUTESA-N 414.300 2.968 0 1 HFAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3cc4ccccc4o3)(C(O)O)N12 962667450 NYIJHXGGYBNVBB-RPWUZVMVSA-N 418.449 2.634 0 1 HFAF CCOC(=O)Cn1nc(C)c([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1C 962720538 ZVVDVUMFKXCSTQ-MAUKXSAKSA-N 409.408 2.798 0 1 HFAF COC(=O)Nc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)C(C)(C)O)ncc12 1772581446 FHFUZYGISZKQKB-HNNXBMFYSA-N 416.413 2.909 0 1 HFAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@@H]1O 2356317922 AWDYXNBPRAPBDO-PFDMPGKESA-N 416.566 2.559 0 1 HFAF CC(=O)O[C@H](CCc1ccccc1)C[C@H](O)C[C@H](O)CC=C[C@H]1CC=CC(=O)O1 2356599521 COTKLINVGAXUGW-YUMYIRISSA-N 402.487 2.871 0 1 HFAF Nc1cccc(-c2cn(C[C@@H]3C[C@H]4CCN3C[C@H]4C(=O)Nc3cccc(O)c3)nn2)c1 2356862262 UYJSOPVUBJCYIH-MFMILTCTSA-N 418.501 2.582 0 1 HFAF COc1cccc(CC(=O)NCC2CCN(C(=O)C(=O)c3cccs3)CC2)c1 199720501 XRYFSSSMQLTAHQ-UHFFFAOYSA-N 400.500 2.537 0 3 HFAF C[C@]1(c2nnnn2C2CCCCC2)CSCC(=O)N1CCc1ccc(O)cc1 203465384 WEMQWVFMVWRZBB-HXUWFJFHSA-N 401.536 2.917 0 3 HFAF COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2cncnc2)c1=O 25411663 HUPBUFJTMQFWLR-CVEARBPZSA-N 417.469 2.965 0 1 HFAF biogenic COc1ccc(NC(=O)NCCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 27315881 ZWCSGZCXUJLIRT-QGZVFWFLSA-N 415.471 2.790 0 1 HFAF O=C(O)C[C@H](NC(=O)c1sccc1NC(=O)OCc1ccccc1)C(=O)CF 28825322 QOSKMNWGOGDUAS-ZDUSSCGKSA-N 408.407 2.609 0 1 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc(F)cc1 40952229 QMXFZMPBYFJYLO-UHFFFAOYSA-N 400.429 2.675 0 1 HFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(C2CCCC2)cc1 143472334 DFWTWVNQOUUFKR-UHFFFAOYSA-N 408.545 2.976 0 1 HFAF NC(=O)[C@@H]1CCN(c2nc(N3CCOCC3)c3c(-c4ccccc4)csc3n2)C1 146478980 DWBJNXCAZISNLU-OAHLLOKOSA-N 409.515 2.507 0 1 HFAF Brc1c[nH]c2nc(-c3cncc(I)c3)nc-2n1 587184060 CDVQUWBDDGIKAN-UHFFFAOYSA-N 401.993 2.734 0 1 HFAF O=C(O)C1=C2CCCN2C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587347361 PFRCGGXIEJTICO-AUSIDOKSSA-N 423.396 2.994 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CC[C@H]1OC1CN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587434535 AGZGJPMFNBSCNT-LBUQITIBSA-N 401.459 2.980 0 1 HFAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)O)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587436003 LQYQQQKQACKYQK-GTQRCTGISA-N 401.459 2.693 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(C[C@H]4COC[C@@H](C1)N4C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587445780 YDAMEEBIZVVWFQ-FELRVUOQSA-N 401.459 2.980 0 1 HFAF CCCc1c(O)ccc2c1O[C@]1(CCOc3ccc(S(N)(=O)=O)cc31)CC2=O 587487390 OAYDAXYNDPQEDJ-HXUWFJFHSA-N 403.456 2.635 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(CN3CCCC3)OCC2=O)N1 587769937 ZRYWCTMHDRLNJV-CWTRNNRKSA-N 409.299 2.897 0 1 HFAF C[C@@H](c1ccc(F)nc1)n1cnc2ccc(-c3ccccc3S(N)(=O)=O)cc2c1=O 1857551740 LDPWAOPFCKRNCQ-ZDUSSCGKSA-N 424.457 2.854 0 1 HFAF CCN1CCN(c2ccc(-c3nn(CC4CCCC4)c4nc(=NC)[nH]cc34)cn2)CC1 1857754055 CXNXNSYZZDJASK-UHFFFAOYSA-N 420.565 2.684 0 1 HFAF C=CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 13832115 QDFXYQMYVOFTKF-INIZCTEOSA-N 410.345 2.857 0 1 HFAF Cc1cc(Cl)ccc1OCC(=O)NCCCNC(=O)C1=CC(C)(C)NC1(C)C 40639302 NGUUESNUIDYPQZ-UHFFFAOYSA-N 407.942 2.737 0 1 HFAF Fc1ccc(CN2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1 71928119 NJKKCVZNTYAYSJ-UHFFFAOYSA-N 404.493 2.896 0 1 HFAF CC[C@@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O 96170044 QSFPGQUBXBUGBQ-HNNXBMFYSA-N 424.482 2.869 0 1 HFAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(Cc5cocn5)C[C@@H]3N4)cc2)c1 100109267 CJYGIVDOFSQGHT-JKHIJQBDSA-N 402.498 2.983 0 1 HFAF CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2 101341468 AJHCBGCAAATPQQ-MTPGRUBUSA-N 413.470 2.659 0 1 HFAF NC1CN(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)C1 118239622 AKIZKUCVDYPXPU-MRXNPFEDSA-N 413.432 2.524 0 1 HFAF Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(N[C@H]4CCOC4)ncc3C)c[nH]2)c1 169693461 KYDULSQTJOOXEV-AZUAARDMSA-N 421.501 2.753 0 1 HFAF COc1ccc2c(c1)[C@]1(C(=O)N2)C2=C(COC2=O)Nc2[nH]nc(-c3ccccc3)c21 299870327 WCIZKCVZMOCSRN-QFIPXVFZSA-N 400.394 2.560 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(Br)cc(F)c2[nH]1 586929875 HQCRYGFTDPLVOZ-UHFFFAOYSA-N 414.256 2.999 0 1 HFAF COc1ccc(-c2nnc(-c3ccc4nc([C@H]5[C@H](C(=O)O)[C@@H]5C(=O)O)[nH]c4c3)o2)cc1 587971241 XCOXPFCVLGLYDO-PHZGNYQRSA-N 420.381 2.787 0 1 HFAF Nc1ccc([C@@]2(CCCO)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962641556 XXWXNTBMCWWTEV-DNVCBOLYSA-N 410.392 2.782 0 1 HFAF CCc1ccc2c(c1)[C@]1(NCCc3cc4cccc(OC)c4nc31)C(=O)N2CC(=O)O 963047337 NNQLMDSCGKEGAN-XMMPIXPASA-N 417.465 2.626 0 1 HFAF CSc1ncc(Cl)c(=Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)[nH]1 1857578371 ZNQUZTIYGJVWMO-UHFFFAOYSA-N 407.927 2.832 0 1 HFAF COc1ccc(NC(=O)N2CCN(c3[nH]c(=N)nc4scnc34)[C@@H](C)[C@H]2C)cc1 1857753605 YXJZPQYMJBFFET-NWDGAFQWSA-N 413.507 2.639 0 1 HFAF C[C@H](O)[C@@H](CCc1cccc(C(=O)NC2CCCC2)c1)n1cnc2c(N)ncnc21 1857763098 LZSGAFHNMZJRSI-KBXCAEBGSA-N 408.506 2.636 0 1 HFAF COc1cc2c(cc1OC)-c1c(C(=O)O)c3ccc(OC)c(OC)c3c(=O)n1CC2 1857771343 RKDDNWGSJKGGMY-UHFFFAOYSA-N 411.410 2.957 0 1 HFAF CCCCSc1nc(=O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)n1C 103940546 DAYDQVOFNGDDAC-AWEZNQCLSA-N 406.460 2.655 0 3 HFAF CCOC(=O)[C@H](c1nnnn1-c1ccccc1NC(=O)OC(C)(C)C)N1CCCC1 205859579 KEAYPWHRMJBUAD-INIZCTEOSA-N 416.482 2.709 0 3 HFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1 767123 LUBMXGNXQDCUMG-WPYKKVEZSA-N 421.497 2.914 0 1 HFAF CC(=O)O[C@@H]1C[C@@]23COC(=O)C2=CC[C@H]2c4occc4C(=O)C[C@](C)([C@@H]23)[C@@]1(C)O 14768133 ZIVGMHCTDQKKGG-XKDUXEEFSA-N 400.427 2.532 0 1 HFAF O[C@@H](COc1cccc(CNCCc2c[nH]cn2)c1)CN1CCc2ccccc2C1 15070964 ODOLCZFLTFIDBU-HSZRJFAPSA-N 406.530 2.540 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)[C@@H]1Cc2ccccc2O1 26992069 AUEOMLCYRULVAZ-GLLXYPNZSA-N 400.471 2.675 0 1 HFAF COc1ccc(Cn2c(=O)cc(C)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl 34342064 QLSMZPSUVVCQRD-HNNXBMFYSA-N 414.893 2.771 0 1 HFAF CN1C(=O)N(c2ncccn2)C[C@@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565355 VEJSCJTUSBXATQ-GFCCVEGCSA-N 413.787 2.706 0 1 HFAF O=C(NC1CCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1 95666969 PHAQUMMGKSKUCK-FGZHOGPDSA-N 413.562 2.580 0 1 HFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O3)cc1 95716838 DRYIZASVXTYFJQ-ZOCZFRKYSA-N 413.518 2.539 0 1 HFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95904563 CHRDAOUUFIVDBE-IXDOHACOSA-N 415.317 2.548 0 1 HFAF CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)c1cccs1)c(C(F)(F)F)[n+]2[O-] 96911062 ZXANGUQAUJQGHU-UHFFFAOYSA-N 412.345 2.595 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@@H]2C1 145657849 NULXWPZWUYBRCG-HRAATJIYSA-N 411.469 2.561 0 1 HFAF O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)C1CCC1 169304598 BCRQMBMBOHVFAZ-UHFFFAOYSA-N 407.517 2.570 0 1 HFAF Nc1cc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2cc1N 586950655 JCQFFYNDVMCWTP-UHFFFAOYSA-N 400.508 2.660 0 1 HFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(F)cc(Br)c2[nH]1 586957860 DQXNLMWHSXUUDE-OAHLLOKOSA-N 414.256 2.933 0 1 HFAF NC(=O)c1c(O)ncc2c1CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582023 YISOHSIURRUQEL-WZONZLPQSA-N 418.405 2.785 0 1 HFAF O=Cc1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc(C=O)c1O 962665914 LNMRJOFIEGJQPY-XXBNENTESA-N 404.422 2.753 0 1 HFAF COC(=O)c1cccc(N=c2[nH][nH]c3ccc(NC(=O)[C@H]4CCC[C@H](N)C4)cc23)c1 1857747298 XNIXLCMRPXWNGY-ZFWWWQNUSA-N 407.474 2.971 0 1 HFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21 2458917 OUQFRVDYMIOBAB-UHFFFAOYSA-N 413.293 2.820 0 3 HFAF COc1cc(Cc2nc3c(N)nc(F)nc3n2CC2CCC2)cc(OC)c1OC 13839153 ACZRRCKWISPLBL-UHFFFAOYSA-N 401.442 2.964 0 1 HFAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]2C=CC=C[C@H]21)C(C)(C)C 26654745 OPZPEVNITPMEEV-MTQWCTHYSA-N 419.566 2.905 0 1 HFAF Cc1ccc(O)c(Cn2c(NC3CCN(CCC(N)=O)CC3)nc3c(C)cccc32)n1 28710360 PIKOEUWGSVTIKC-UHFFFAOYSA-N 422.533 2.554 0 1 HFAF O=C1N[C@@H](c2ccccc2)C2(CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)O1 28760675 WREWYPQXWXRSTM-YYWHXJBOSA-N 410.470 2.503 0 1 HFAF CSCCCNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 39379444 ODARYOASQVQDGA-NRFANRHFSA-N 411.571 2.913 0 1 HFAF CC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)OC(C)(C)C)[C@@H](C)CN(C)C2=O 95663205 CMAVZXZZJOTZMZ-SUMWQHHRSA-N 405.495 2.981 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(Cc4ccc(C(=O)OC)cc4)C[C@H]23)cc1 95871379 OIICJFUHGYYGBQ-RBUMGUOVSA-N 420.509 2.677 0 1 HFAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cnccc3N2)c(O)c2ccccc21 101817914 PNAFGVINHQUQRQ-UHFFFAOYSA-N 412.471 2.709 0 1 HFAF OCC(CO)n1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 116910670 NNLBXZQNKIZGOG-LJQANCHMSA-N 408.351 2.994 0 1 HFAF Cc1c(Cl)cc(C(F)(F)F)c2nc(C#Cc3nc(N4CCCC4)nn3C)nn12 217394138 SYYFOGUCNRTJFQ-UHFFFAOYSA-N 409.803 2.838 0 1 HFAF CC(C)(O)c1nc(-c2ccc(CNC(=O)c3cnc(-c4ccccn4)nc3)cc2)no1 299851070 DVKUIAJDBLWGMN-UHFFFAOYSA-N 416.441 2.746 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c(C)ccnc3[nH]2)C(C)C)cc1 586938202 OVCWYMAHOMTXHQ-KRWDZBQOSA-N 415.519 2.578 0 1 HFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(F)c(Br)c2[nH]1 586957873 DXRBCTXYDUXAEV-OAHLLOKOSA-N 414.256 2.933 0 1 HFAF CSc1ccc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2c1 587180044 CNNRNSWNLBYEAZ-UHFFFAOYSA-N 414.228 2.988 0 1 HFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](C[C@@H]2COCCN2)(c2ccccc2)N1 962998265 UBDUUTRXLQTFHF-GQNMWPQZSA-N 422.859 2.839 0 1 HFAF CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 1857764575 MBJYTRIMYYTXRQ-UHFFFAOYSA-N 420.922 2.858 0 1 HFAF OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccccc4)ncnc32)[C@@H](O)[C@@H]1O 1857774882 MLJXWWZMDODOIP-KBMWQNTOSA-N 411.845 2.516 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(F)cc2)CCO1 27655436 HYWAEQKQBHGKKJ-HNNXBMFYSA-N 407.873 2.701 0 1 HFAF COC(=O)[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C 28528787 XXGXCBOUHBZNMI-LBPRGKRZSA-N 413.261 2.896 0 1 HFAF CC(C)c1ccc(N2C(=O)N[C@H]3CCN(S(=O)(=O)c4ccccc4)[C@H]3C2=O)cc1 36364019 YNSCASKZEHUURU-RBUKOAKNSA-N 413.499 2.698 0 1 HFAF biogenic COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)c1 101721943 DHBUZWRPXPCOIB-UMVBOHGHSA-N 403.431 2.568 0 1 HFAF COC1CN(c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(Cl)cc4)c23)C1 169697346 SQVZRGOILZHTKN-UHFFFAOYSA-N 409.881 2.989 0 1 HFAF Cn1ncc(C(=O)N2CCCC2)c1C(=O)Nc1ccc2nc(-c3ccccc3)nn2c1 205030339 RCQRGNGCXDRYBD-UHFFFAOYSA-N 415.457 2.618 0 1 HFAF CCn1cc(-c2cc3c(-c4cc(C#N)cc(N5CCCNCC5)n4)n[nH]c3cn2)cn1 205288297 WSTOCCFMTDTLNU-UHFFFAOYSA-N 413.489 2.575 0 1 HFAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1ccccc1Cl 207613043 WXOCJCWVNSFRBT-OAHLLOKOSA-N 414.815 2.952 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(Br)nc3[nH]2)cc1 586932292 ZUNPJXRDGOBWOA-UHFFFAOYSA-N 411.281 2.550 0 1 HFAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(O)nc(O)nc4[nH]3)cc2)c1C 586947661 YWUIMVFYYMYUNI-UHFFFAOYSA-N 411.443 2.849 0 1 HFAF C[C@H](/C=C/C(=O)O)[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347557 BKTUKUOEJPIWKB-LZPRBXCWSA-N 400.358 2.991 0 1 HFAF CCN1CCOc2ccccc2CCCC[C@@]2(CN(Cc3cc[nH]n3)CCO2)C1=O 618017232 HXDIXLUKKBVMFF-HSZRJFAPSA-N 412.534 2.635 0 1 HFAF CN1CC[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1 1857629501 IGEOIWIIRKAHCI-NWSQWKLXSA-N 416.525 2.642 0 1 HFAF COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H]2CO)cc2c1OCO2 2356455291 NEKCZSOZRUNPLY-STXHMFSFSA-N 416.426 2.700 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1C3=C[C@@H](O)[C@@H](c4ccc(=O)oc4)[C@@]3(C)C[C@H](O)[C@@H]12 2356762743 QWIZXLUOMFHCEL-RGFOGQKZSA-N 400.515 2.989 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)c1cccc(F)c1 61908908 BBEBNHRERNBIGL-IBGZPJMESA-N 424.881 2.730 0 3 HFAF CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2)CC1 95571221 ZKJLZXOLXIWLFB-LJQANCHMSA-N 424.480 2.846 0 3 HFAF COc1ccc(NC(=O)CSc2nc(=O)cc(O)n2-c2ccccc2OC)cc1 103745762 XSYISHIGUKKDCE-UHFFFAOYSA-N 413.455 2.686 0 3 HFAF O=C(NCC1CCOCC1)c1csc(N2CCN(CCc3ccccc3)C2=O)n1 206016378 BWTPBRUXQHEGHX-UHFFFAOYSA-N 414.531 2.784 0 3 HFAF CCOC(=O)Cn1nnc2ccc(Nc3nc4ccccc4nc3C(=O)OCC)cc21 1658654 CULAMKVSVNIZSO-UHFFFAOYSA-N 420.429 2.858 0 1 HFAF CC[C@@H]1Oc2ccccc2N(CC(=O)NCCCN2CCc3ccccc3C2)C1=O 2934263 XVMWKHOPVIATLF-NRFANRHFSA-N 407.514 2.755 0 1 HFAF CNCCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Cc2cc(C(F)(F)F)ccc21 13450602 PJDWXUPCXYIKTH-PKOBYXMFSA-N 408.420 2.967 0 1 HFAF CC(=O)O[C@H]1C[C@@H](C(=O)O)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 28524102 JFOYNIOEQMKAOX-VOVNARLJSA-N 418.442 2.912 0 1 HFAF CC1(C)CCc2ccc(O)c(C(=O)c3c(O)cc4c(c3O)[C@@]3(O)C=CO[C@@H]3O4)c2O1 31165002 GFBUSXWPYWINGV-IRLDBZIGSA-N 412.394 2.588 0 1 HFAF biogenic COc1cc([C@@H]2c3cc4c(cc3C3=NOC[C@H]3[C@@H]2CO)OCO4)cc(OC)c1OC 38838790 SNIJRHNOOMNBMQ-AUSJPIAWSA-N 413.426 2.546 0 1 HFAF O=C(CSc1nc2ccccc2[nH]1)NN1C(=O)CS[C@H]1c1ccc(O)cc1 49049082 JHFOSXKKRMJQPS-KRWDZBQOSA-N 400.485 2.666 0 1 HFAF NC(=O)c1cc(C(N)=O)n(-c2ccc(F)c(-c3ccccc3OC(F)(F)F)c2)n1 66258719 ZNADTDYWZUJKBS-UHFFFAOYSA-N 408.311 2.775 0 1 HFAF O=C(Nc1ccccc1)N1CC[C@@]2(OCCN2S(=O)(=O)c2ccccc2)[C@H](F)C1 73385892 JSJWQXSSQJPVPR-UYAOXDASSA-N 419.478 2.680 0 1 HFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2cccc(Cl)c2)cs1 82194340 YPLXVIDMZIQZSS-ZOBUZTSGSA-N 407.923 2.698 0 1 HFAF C[C@H](Oc1cc(=O)oc2ccccc12)C(=O)Nc1ccc(N2CCOCC2=O)cc1 95572035 VLLRZHJEDOOFDB-AWEZNQCLSA-N 408.410 2.562 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(C)c4)cc3)[C@@H]2C1 95871641 GNKFVCUZJCYHKV-QZNHQXDQSA-N 407.514 2.753 0 1 HFAF COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)O)CC3)nc12 113276120 RXWSJDXSBKUPQU-UHFFFAOYSA-N 421.240 2.981 0 1 HFAF Cc1ccc(O[C@@H]2COC[C@@H]2O)cc1-c1nnc2c(C)nc3ccc(C4CC4)nc3n12 145735386 DJXXFFAIELEXJW-VQTJNVASSA-N 417.469 2.972 0 1 HFAF O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nccs1 148957398 BLXRLDWQFVTLLB-QGZVFWFLSA-N 408.483 2.759 0 1 HFAF COc1ccc([C@@H]2[C@@H](CN)OC(=O)N2c2ccc(N3CCOCC3)c(F)c2)cc1 169338420 SKPLLNYHKDQMRY-WOJBJXKFSA-N 401.438 2.696 0 1 HFAF N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1 253636451 QLZXPKYWMKTROZ-WSMBLCCSSA-N 415.431 2.892 0 1 HFAF Nc1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1N 587169370 CEUGBKDFKUHHAX-LJQANCHMSA-N 411.462 2.934 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccccn2)N1 587848261 HTODTYOHZBIIFM-DIFFPNOSSA-N 413.312 2.806 0 1 HFAF O=C1[C@@H](c2cccc(O)c2)Oc2ccc(O)cc2[C@]12NCCc1nc3ccccn3c12 962984560 MYBAYTBWKPRDRC-ZJSXRUAMSA-N 413.433 2.838 0 1 HFAF C[C@H](O)CNc1nc(Cc2ccccc2)[nH]c2nc3ccc(-c4nnn(C)n4)cc3c1-2 1857545821 QQUPUFYRKWMCLB-ZDUSSCGKSA-N 414.473 2.637 0 1 HFAF COc1cc(CCOC(C)=O)cc(-c2cc(CCOC(C)=O)cc(OC)c2O)c1O 1857637535 IPGSGNNHPCJUKB-UHFFFAOYSA-N 418.442 2.993 0 1 HFAF CCCCC[C@H](O)C[C@H](O)CC(=O)O[C@H](CCCCC)C[C@H](O)CC(=O)OC 2356328295 RNQUQFJBAHNFCZ-CADBVGFASA-N 404.544 2.875 0 1 HFAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2cccnc2Oc2ccccc2)cc1 2356340863 ZLSIGFPKBFZCQU-MYGLTJDJSA-N 420.465 2.890 0 1 HFAF Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CCC(=O)O)n1 2356537898 KLNDUPPCQNTPLH-FHWLQOOXSA-N 408.502 2.611 0 1 HFAF Cc1ccc(S(=O)(=O)N(Cc2cccc(F)c2)C(=O)N2CCN(C)CC2)cc1 22996863 GZYBNCHEWMLVMU-UHFFFAOYSA-N 405.495 2.692 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)c1cccc2ccccc12 61907737 RGJMUOISDVEKHB-QFIPXVFZSA-N 408.479 2.950 0 3 HFAF COc1ccc2c(c1)C=C([N+](=O)[O-])[C@@H]([C@H]1OC(C)(C)O[C@@H]1[C@@H]1COC(C)(C)O1)O2 17176484 XCSPWLQVNNIZQE-WNRNVDISSA-N 407.419 2.745 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82196627 FZAHLVITMSXPCN-LOEHVPSISA-N 400.519 2.559 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C)C[C@H]1C 95679402 QIEFXUJKVQCKGY-VWKPWSFCSA-N 417.550 2.861 0 1 HFAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCC5)CC(=O)N4[C@H]3CO)cc2)c1 95797516 ZYPUCDRWDCVNHM-AOHZBQACSA-N 420.509 2.660 0 1 HFAF C[C@H](c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1)N1CC(c2ccc(N(C)C)cc2)C1 205461470 QBUPOLYZNAIZLK-OAHLLOKOSA-N 422.533 2.538 0 1 HFAF COCC(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1 299823930 CEJXBPHBSKVDCT-OLZOCXBDSA-N 416.432 2.784 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)CC(=O)c2cc(C)cc(N)c2O1 587384863 JXLJWOCAXUOULH-OAQYLSRUSA-N 401.390 2.718 0 1 HFAF CCN(CC)C(=O)CN1C(=O)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21 587434752 ARZJQMFPPPRUPN-OSPHWJPCSA-N 420.465 2.553 0 1 HFAF COc1ccc([C@@]2(C(O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587592205 JEQWSDOULVJZIH-AUSIDOKSSA-N 424.405 2.577 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(CCN1CCOCC1)CC2 587597115 UQRVQNQBZDQUHC-OAQYLSRUSA-N 424.497 2.521 0 1 HFAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(CCN(Cc3ccccc3)C2=O)N1 962975057 XKSMSSRCSAVKIR-QRWLVFNGSA-N 406.816 2.845 0 1 HFAF Cc1cn(CC(=O)Nc2cc(C(=O)c3cn(C(C)C)c4ccncc34)ccn2)nn1 1772639084 CYXOFFSVFARFNH-UHFFFAOYSA-N 403.446 2.782 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3)n2)[C@@H](NCc2cccc(F)c2)C[C@H]1O 2356611239 PMSABNKEWCLRAI-CWBXHPNXSA-N 407.489 2.973 0 1 HFAF COc1cc([C@@H]2c3cc(O)c(OC)cc3C[C@]3(COC(C)(C)O3)[C@H]2CO)ccc1O 13429633 QWYGPZXAVNUXNJ-YTJPUZGESA-N 416.470 2.933 0 1 HFAF biogenic COC(=O)[C@H]1N[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 28764250 XUHFWCDSFPXZOX-HZMVEIRTSA-N 419.264 2.985 0 1 HFAF CCO/C(O)=C1\C(COCCNC)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1OC 29417225 JRDBCZARKZPMCD-ABDBUPHLSA-N 418.490 2.723 0 1 HFAF Cc1nc2ccc(S(=O)(=O)NCCNCCCc3ccc(CN)cc3)cc2s1 34804694 QCOWDIVJHRGAHU-UHFFFAOYSA-N 418.588 2.564 0 1 HFAF CCc1nc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cs1 82072444 MLOUKQKUETWQQB-HNNXBMFYSA-N 419.503 2.985 0 1 HFAF Cc1ccc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c12 95582955 GFXCSTFNZCQWJQ-UHFFFAOYSA-N 412.515 2.804 0 1 HFAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1)NCC1CCCCC1 95677802 PGYGWAGYUXBZHY-UFYCRDLUSA-N 419.497 2.718 0 1 HFAF COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1 95899359 FJDNYMFDFWHZHG-WRGRXTPVSA-N 418.490 2.698 0 1 HFAF CCc1cc(CNc2nc(Nc3cc(C4CC4)n[nH]3)cc(N3CCOCC3)n2)on1 140999329 LHCZCULCBFYXCI-UHFFFAOYSA-N 410.482 2.820 0 1 HFAF CS(=O)(=O)NC1CCN(c2cc(-c3ncccc3Cl)c(Cl)cn2)CC1 142618161 IWTPFTGISRJHCW-UHFFFAOYSA-N 401.319 2.968 0 1 HFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CNc2ccccc21 209411338 RUHSAAUEEQOTBI-QUCCMNQESA-N 412.921 2.615 0 1 HFAF COCCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2c(F)ccnc21 221702761 HABISHBOTHQKOM-DNVCBOLYSA-N 418.513 2.642 0 1 HFAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(F)(F)C3)cn2)cn1 224774788 RUFIDTLOBUDNNH-UHFFFAOYSA-N 417.441 2.818 0 1 HFAF C[C@]12CC[C@@H]3[C@@H]([C@@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CCCC(=O)O 261498452 TVLHFFLEOSSHFT-UBEHISGUSA-N 424.578 2.564 0 1 HFAF endogenous,in-man CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@H]1/C(=C\OC)C(=O)OC 263636550 GOOQGTUGASFJCR-PISHHURVSA-N 414.502 2.709 0 1 HFAF O=S(=O)(c1ccc(Cl)c(-c2nc3c(S)nc(S)nc3[nH]2)c1)N1CCC1 586954376 AZGZDNLCXDSFKV-UHFFFAOYSA-N 413.937 2.645 0 1 HFAF COC[C@]1(c2ccc(O)cc2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151172 RQSDAECTQJDMTH-QRWLVFNGSA-N 420.487 2.985 0 1 HFAF O=C(NCc1ncccc1Cl)c1cnn(CCNCc2nc3ccccc3[nH]2)c1 1857548189 HPSYEFUOISGMSS-UHFFFAOYSA-N 409.881 2.528 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@]12O 1857621948 WPPUBSWJDJKYDK-GLPFISCBSA-N 418.530 2.756 0 1 HFAF COc1ccc(-c2cn(C[C@@H]3C[C@H]4CCN3C[C@H]4C(=O)NCc3ccco3)nn2)cc1 2356598032 CIPMOXHUHKCKLW-LVCYWYKZSA-N 421.501 2.574 0 1 HFAF Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCOCC3)c(=O)[nH]c2c1C 13831846 STMMPWMOQCSVTC-FQEVSTJZSA-N 408.506 2.668 0 3 HFAF Cc1ccc(S(=O)(=O)N2CC(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1 36387286 RNBKTWAJCGOEAW-KRWDZBQOSA-N 401.440 2.870 0 3 HFAF CC1(C)O[C@H]2O[C@@H](C(=O)N3CCCC[C@H]3c3cccnc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 2094999 JSEMXVOQOIOVDZ-CKAYJIMUSA-N 418.490 2.532 0 1 HFAF CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](CSC)C(=O)O)ccc12 6778787 GQEBSUGFYRNWQN-OAHLLOKOSA-N 407.488 2.755 0 1 HFAF biogenic CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCN(C(=O)c2ccco2)CC1 20465644 QUQJQXLPDVDOOU-UHFFFAOYSA-N 413.499 2.827 0 1 HFAF COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCCCc2ccccc2)c1=O 25223848 VDDJKFHVLGZIIY-UXHICEINSA-N 409.530 2.875 0 1 HFAF biogenic O=C1NCCCC[C@H]1N(Cc1ccc(O)cc1)S(=O)(=O)c1ccc(Cl)cc1 28957594 CQEOUAJBPCJJCW-GOSISDBHSA-N 408.907 2.905 0 1 HFAF CC(C)c1ccccc1OC[C@H](O)CN1CCC(CN2C(=O)CCCC2=O)CC1 49035356 GTKJMMNKVVZZMQ-LJQANCHMSA-N 402.535 2.801 0 1 HFAF C[C@H](CNS(C)(=O)=O)c1ccc(-c2ccc([C@@H](C)CNS(C)(=O)=O)cc2)cc1 64448909 ZESUARCHWPARIF-IYBDPMFKSA-N 424.588 2.659 0 1 HFAF COc1cc2c(cc1OC)[C@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)C(C)(C)O2 72107717 HQDJAZQYBZMFTH-FQEVSTJZSA-N 421.453 2.518 0 1 HFAF COCC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 100122126 VVOBTDJNQAGNFJ-WPFOTENUSA-N 412.505 2.890 0 1 HFAF O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21 103252139 VXXIYUBYYXZZOE-FCJDFRRUSA-N 417.513 2.801 0 1 HFAF N#Cc1cncc(-c2cccc([C@@]3(C4CC4)N=C(N)N(C4CCOCC4)C3=O)c2)c1 218748533 QFQSWMQCIFSKCX-HSZRJFAPSA-N 401.470 2.561 0 1 HFAF CN(C(=O)c1cocn1)c1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 220892428 BVAFCFBOFWENGT-HXUWFJFHSA-N 407.470 2.749 0 1 HFAF O=C(c1ccc2nc(CSCc3ccsc3)[nH]c2c1)N1CCN(CCO)CC1 587024724 BAHRVDHHBGYRHB-UHFFFAOYSA-N 416.572 2.808 0 1 HFAF CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)C[C@@H]1F 653768398 BJQBLOLTVCVLLZ-BBRMVZONSA-N 415.473 2.601 0 1 HFAF C[C@H](C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772623857 BJAILXITAMPWQJ-KBXCAEBGSA-N 413.497 2.722 0 1 HFAF COc1ccc(NC(=O)[C@H]2Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cc1OC 61896283 PLTWFAMRJJPOND-HXUWFJFHSA-N 419.437 2.807 0 3 HFAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 4533691 ACXBYDRZQQFNCR-CTNGQTDRSA-N 410.518 2.625 0 1 HFAF O=C(c1cn(C2CCCCCC2)nn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20454508 MJNSLJPIOADNBB-UHFFFAOYSA-N 411.506 2.860 0 1 HFAF COc1ccc(Cc2nc3ccc(C(=O)NCCCN4CCN(C)CC4)cc3o2)cc1 22795503 RLOCWRZNXSWMRR-UHFFFAOYSA-N 422.529 2.795 0 1 HFAF CC1=C(C(=O)OC[C@@H](C)O[N+](=O)[O-])[C@@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26579879 OPHVIZFVHIQOSH-IAQYHMDHSA-N 418.362 2.717 0 1 HFAF O=c1[nH]cnc2c1ncn2COC(COCc1ccccc1)COCc1ccccc1 27189069 PTUXPSXNBJQNTQ-UHFFFAOYSA-N 420.469 2.896 0 1 HFAF Cn1c(-c2noc(N3CCN(C(=O)NC4CCCCC4)CC3)n2)nc2ccccc21 72180975 TZRJKDHJICAYCR-UHFFFAOYSA-N 409.494 2.788 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(Cc2cc(F)ccc2F)C1 95661831 KHTFWCUGMOEGDY-IBGZPJMESA-N 413.468 2.855 0 1 HFAF O=C1CN(Cc2ccc(F)cc2)C[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@H](CO)N12 95867002 HBIHNORSJXROMV-QWFCFKBJSA-N 419.294 2.759 0 1 HFAF O=C(Nc1ccccc1)N[C@@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO 95904854 WGZOZTWGDONNAT-PWIZWCRZSA-N 415.465 2.676 0 1 HFAF CCOC(=O)N1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O 103234914 PVHSBYVFVRQXQK-RIYZIHGNSA-N 413.480 2.873 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1C[C@H]2CN(c3nc4ccccc4o3)C[C@@H]2C1 116828494 JKNAOJPRRVFIDN-HOTGVXAUSA-N 400.442 2.617 0 1 HFAF CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CC[C@@H](O)C[C@H]3N)nc21 253636571 RXGQFYCBXVUJTL-RBSFLKMASA-N 401.902 2.896 0 1 HFAF COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(OC)c1OC 299860012 GGNGEESEARSAMF-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF COC(=O)[C@@H]1N2CCC(CC2)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344485 GVYKVHXYYXGBIC-UNWVZKJWSA-N 411.429 2.896 0 1 HFAF CC1=C[C@@]2(CC(=O)N1CCC(=O)O)N[C@H](C)Cc1ccc(F)c(Br)c12 587762037 WVOCMGDBCPVFBU-MGNBDDOMSA-N 411.271 2.929 0 1 HFAF CCOC(=O)[C@@]1(c2csc(N)n2)NC2(CC2)Cc2ccc(Br)cc21 961329328 YQBFYSMFZAVWTQ-QGZVFWFLSA-N 408.321 2.973 0 1 HFAF O=C(O)c1ccc2c(c1)[C@]1(CCN2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964080 JEUDRBXNZPKOMH-LIRRHRJNSA-N 408.788 2.975 0 1 HFAF COCCOc1ccc(-c2nn3c(c2C(N)=O)NCC[C@H]3c2ccccc2N)cc1 1772637515 BLNXOLSTAMWJTG-SFHVURJKSA-N 407.474 2.661 0 1 HFAF Cc1nc(NC(=O)[C@@H](C)N)sc1-c1cncc(NS(=O)(=O)c2ccccc2)c1 1857747572 BLLWLBULZYSIAH-LLVKDONJSA-N 417.516 2.600 0 1 HFAF COc1ccc(C[C@H](N)c2csc(Nc3cc(NCCCO)ncn3)n2)cc1 61906262 ZWCBXUQSJSODSU-HNNXBMFYSA-N 400.508 2.722 0 3 HFAF CC(C)(C)OC(=O)NCCCCCNC(=O)c1ncn2c1c(=O)[nH]c1ccccc12 61921833 BINOKCSOLRENMX-UHFFFAOYSA-N 413.478 2.601 0 3 HFAF CC(=O)c1c(O)c(C(C)C)cc2c(c1=O)[C@@]13CCCC(C)(C)[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O 35065360 JBKKPDPDDVIENY-FPQOSCNCSA-N 402.487 2.907 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)NC[C@@H]1C 95679215 KEOHYABIBOQBRE-CKJXQJPGSA-N 417.550 2.909 0 1 HFAF O=C(C1CCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)NC1CCCC1 95869316 PNKSFAIANOTRBV-RTWAWAEBSA-N 411.546 2.870 0 1 HFAF CN(C)C[C@@H](Cc1ccccc1)c1cccc(CNS(=O)(=O)c2cn(C)cn2)c1 114242441 XFRGCVFDVSCQRH-OAQYLSRUSA-N 412.559 2.787 0 1 HFAF COCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168602841 LFDCHSCDVBOXQV-YYIAUSFCSA-N 419.319 2.979 0 1 HFAF O=C(O)CCC/C=C/C[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccc(F)cc1 169692177 CVJGVCBPOYDYKS-CEZHYOBQSA-N 408.466 2.681 0 1 HFAF O=C(Nc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1)c1cncnc1 218393803 COGWFSGRMVMLNG-NRFANRHFSA-N 404.470 2.527 0 1 HFAF C[C@H](N[P@@](=O)(Oc1ccccc1)O[C@H]1C[C@H](O)[C@@H](CO)C1)C(=O)OC(C)(C)C 299856108 HRKPDPTUZRJABU-XPDRTBSXSA-N 415.423 2.642 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cnc(Cl)[nH]c-4n3)cccc12 586941099 FTCHHXPTPIOADB-UHFFFAOYSA-N 416.894 2.656 0 1 HFAF NC(=O)c1cccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c12 587184519 FCXOXVYKOJJKID-LBPRGKRZSA-N 406.227 2.509 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2C(=O)OC(C)(C)OC2=O)N1 587835652 XDCVAVXQAMVXGD-WNWIJWBNSA-N 400.244 2.790 0 1 HFAF COC(=O)c1ccc(-n2c(O)cc(CSC(C)=O)c2O)c(O[C@H]2CCOC2)c1 587926800 ORNRHSXQQJMYQC-AWEZNQCLSA-N 407.444 2.623 0 1 HFAF O=C(O)COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962706870 JTESRVRDUJZXAA-RDJZCZTQSA-N 413.323 2.996 0 1 HFAF COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3cc(C)ccc3C)CC2)cc1 1857639254 OANREMIQEOYENB-NRFANRHFSA-N 412.530 2.581 0 1 HFAF COc1ccc([C@@H]2[C@H](C(=O)N(C)C[C@H]3CCCN4CCCC[C@H]34)CC(=O)N2C)cc1 2356619316 BABDFVCADQDSRG-KTDPBYDISA-N 413.562 2.938 0 1 HFAF CCOc1cccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NC[C@@H](O)CO)c1 773868 KQYDQFQHQYFFBI-MRXNPFEDSA-N 400.406 2.629 0 1 HFAF C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)C(=O)NC3 3809586 NAYYHXFGJRKHMB-OKXHAOHDSA-N 401.503 2.513 0 1 HFAF CCCCc1ccc(Nc2nc(OC)c3ncn([C@@H]4C[C@H](O)[C@H](CO)O4)c3n2)cc1 5499284 OTROSNUIYVJQDG-ULQDDVLXSA-N 413.478 2.562 0 1 HFAF C[C@@H]1C(=O)N(C[C@@H](O)COc2ccccc2)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12 13471504 NQIIJIGBWBBHKA-OZROYSPXSA-N 424.497 2.684 0 1 HFAF CCN[C@@H](C)[C@H]1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 40466699 ZZMSEZKNADCUDR-RYUDHWBXSA-N 402.470 2.580 0 1 HFAF Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(C)(=O)=O)cc2=O)nc1 71294314 MXWLHPNPPVYETR-KRWDZBQOSA-N 403.504 2.715 0 1 HFAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@H]1CO2)[C@H]1[C@@H](O4)C1(C)C 95486269 HJDODWXISWRQIF-JOXJFCDYSA-N 410.422 2.812 0 1 HFAF biogenic,in-vitro Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@@H]2C[C@H]2c2cccc(Cl)c2)c1 95589939 SLFXGXAWJWFFCO-RCOXNQKVSA-N 400.954 2.918 0 1 HFAF in-vitro COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(C)CCN)nc12 113651994 BUJSZRICYLPWCM-UHFFFAOYSA-N 408.487 2.895 0 1 HFAF in-vitro CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccc(C)cc4)CC3)n2)c1 118577225 FNVMRZDSIRYBBD-UHFFFAOYSA-N 403.490 2.610 0 1 HFAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cnc(N)cc4[nH]3)cc2)cc1 586944943 SQRQGBONVJCPLE-UHFFFAOYSA-N 421.482 2.888 0 1 HFAF O=C1COc2cc3[nH]c(CSc4nnc(-c5ccc6c(c5)OCO6)o4)nc3cc2N1 586968557 ABWOXPOBYJYZMC-UHFFFAOYSA-N 423.410 2.965 0 1 HFAF CN(C)CCOc1ccc2nc(-c3nccnc3I)[nH]c2c1 587186051 FMLSUZNOQMXGOQ-UHFFFAOYSA-N 409.231 2.565 0 1 HFAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587396812 WIRLSUNSBJXHOD-GBXCKJPGSA-N 422.481 2.893 0 1 HFAF CCOC(=O)C[C@]1(c2cncn2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577054 LRFBOZUZNBXDFJ-SIKLNZKXSA-N 408.410 2.936 0 1 HFAF COC(=O)CC[C@H](C(=O)OC)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594229 NIRXVRBQJDJEEP-KEQGGVEFSA-N 414.410 2.855 0 1 HFAF C=C1C=C(C)N2N=C(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)NC2=N1 587661583 RHTMHOXYCZKENR-UHFFFAOYSA-N 414.400 2.849 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C[C@@H](N)C(=O)O)(c2ccccc2N)N1 587747767 RYCNVAVPNDVVBE-CYKIYJRWSA-N 422.298 2.750 0 1 HFAF O=C(c1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587959279 CWILXQVXNVXOTH-PMACEKPBSA-N 404.514 2.659 0 1 HFAF O=C(O)c1cccc(NC(=O)[C@@H]2C[C@@H]3C(=O)C[C@@H](c4ccccc4)C[C@H]3NC2=O)c1 618016556 AYYRSWPCQCGQPV-DSLXNQLJSA-N 406.438 2.591 0 1 HFAF O=C1CCc2c(cccc2N2CCN(C[C@@H](O)CNc3ccccc3Cl)CC2)N1 1857560665 HHBNBSQMGNKDJE-INIZCTEOSA-N 414.937 2.820 0 1 HFAF C[C@@H]1CCCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857588702 VJNZBZZDDRZSJH-SJLPKXTDSA-N 401.532 2.894 0 1 HFAF CCS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1 1857772758 KWFISRAKSGCWFS-UHFFFAOYSA-N 414.491 2.935 0 1 HFAF CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@@]23C)CO1 2356657353 BYAFYCNUPVUHNU-OJITWRMDSA-N 424.534 2.765 0 1 HFAF CCC(=O)Nc1c(C(=O)N2CCN(c3ccccn3)CC2)cnn1-c1ccc(C)cc1 644304 RNOZYDBKTZSOMN-UHFFFAOYSA-N 418.501 2.887 0 3 HFAF Cc1ccc(CN2CCN(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)C2=O)cc1 4668143 GYZNMAHVKFBEAF-KRWDZBQOSA-N 409.486 2.881 0 3 HFAF Cc1ccc2nc3c(=O)n(CC(=O)NCCCN(C)Cc4ccccc4)[nH]cc-3c2c1 15942874 GSEDCJOKFAXZGC-UHFFFAOYSA-N 417.513 2.776 0 3 HFAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)C(C)(C)c1ccccc1 61903872 CSQQBRXKUBZJGK-JOCHJYFZSA-N 414.527 2.769 0 3 HFAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4053231 QBTGJOMGYFJDDN-RZUBCFFCSA-N 421.497 2.962 0 1 HFAF Cc1cc(OCC(=O)O)c(C)c2c1CC[C@@H]([C@H](C)C(=O)N1CCC(C(=O)O)CC1)C2 15709150 SFWGWNBZPWSTQZ-WMLDXEAASA-N 417.502 2.831 0 1 HFAF biogenic CN[C@@H](Cc1ccccc1)C(=O)NCC(=O)Nc1c2c(nc3ccccc13)CCCC2 40424182 IHHDULBFZKMDGI-QFIPXVFZSA-N 416.525 2.999 0 1 HFAF CCCS(=O)(=O)N1CCC(CNC(=O)c2cccc(C)c2)(c2ccccn2)CC1 40866742 DPLOIAARNGYLMO-UHFFFAOYSA-N 415.559 2.893 0 1 HFAF NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 53224604 JHJPJAGJGAFFHH-GOTSBHOMSA-N 418.541 2.962 0 1 HFAF O=C(NC[C@@H]1CCCO1)C1CCN(C2CCN(Cc3ccccc3F)CC2)CC1 55099533 QLJCNTLHKNCGJX-NRFANRHFSA-N 403.542 2.797 0 1 HFAF Cc1ccc(C(=O)Nc2ccon2)cc1NC(=O)c1cnn(-c2ccccn2)c1N 64560554 JUEAPDGBQHJSBA-UHFFFAOYSA-N 403.402 2.651 0 1 HFAF COc1cc(-c2cn([C@@H]3C[C@H](C(F)(F)F)CNC3=O)nn2)ccc1-n1cnc(C)c1 84616248 YZMAMIUFIAQEJY-XJKSGUPXSA-N 420.395 2.687 0 1 HFAF COc1cccc2cc3c(nc12)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3 95563579 OWZSXEQLUDAVQZ-QLBJFCOMSA-N 402.494 2.977 0 1 HFAF COc1ccc(S(=O)(=O)Nc2cccc([C@H](C)OC)c2)cc1N1CCNCC1 95574760 PYQSCEKRHWKBEM-HNNXBMFYSA-N 405.520 2.613 0 1 HFAF CCC(CC)c1nn(CCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O 96928704 FHCIKJABQDYUJK-UHFFFAOYSA-N 400.479 2.660 0 1 HFAF CCOC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426674 APEIFYRUXCUFMQ-SZNDQCEHSA-N 405.447 2.659 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586904 LNRSSZDIYPKIOE-XXBNENTESA-N 419.389 2.777 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N3CCN(C)CC3)nc2)N1 587768864 WUKSCRSQICNVQD-XIKOKIGWSA-N 420.330 2.754 0 1 HFAF COC(=O)[C@H](C)[C@@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963231579 NFWROXREDUZBTJ-WVRMYWEISA-N 420.465 2.895 0 1 HFAF Cc1cc2c(cc1Cc1ccc(-n3ccnc3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)C2 1772571752 BIYOPGCIPREALP-GOTSBHOMSA-N 403.482 2.877 0 1 HFAF O=C(N[C@H]1CCC[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1ncccc1-n1nccn1 1772581507 KMGNRPCKEDNRLB-KBPBESRZSA-N 417.395 2.839 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCO[C@H](C)C3)c2cn1)c1ccccc1 1772625087 SQKQPUZGNCUPII-RDTXWAMCSA-N 410.478 2.692 0 1 HFAF Cc1ccc(NC(=O)Cn2cc(CNC(=O)Cc3c[nH]c4ccccc34)nn2)cc1C 1772628570 NKALIHYTJGYTKE-UHFFFAOYSA-N 416.485 2.874 0 1 HFAF CN1CCC(NC[C@@H]2O[C@@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)CC1 2356316087 CYXPDXQFBYVEES-URVUXULASA-N 403.498 2.616 0 1 HFAF CCC[C@@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC=C3C2)c1 2356843957 NRASTTIBHXPMEX-QUCCMNQESA-N 414.502 2.700 0 1 HFAF COc1ccc(NC(=O)[C@@]2(C)Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cn1 61896888 IZHKERXUMRUTBK-JOCHJYFZSA-N 404.426 2.583 0 3 HFAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1 61904636 ZPWIKLUAEDVOKY-KRWDZBQOSA-N 418.437 2.556 0 3 HFAF O=S(=O)(Cc1ccccc1)c1nnc(S(=O)(=O)c2ccc(Cl)cc2)s1 1861239 XMRHKTZYDJMPAW-UHFFFAOYSA-N 414.917 2.998 0 1 HFAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 2487285 FXRRAMIBNRDQRU-UZLBHIALSA-N 419.566 2.854 0 1 HFAF Cc1nn(-c2ccccc2)nc1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21 8581927 IYVUNPAVFASLSV-UHFFFAOYSA-N 416.420 2.858 0 1 HFAF O=C(N[C@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2C1)c1ccco1 25197557 BOWWVJZOCRCJCF-GXTWGEPZSA-N 418.247 2.772 0 1 HFAF biogenic COCOc1c(OC)ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c1OCOC 26664063 MYWFQOKKHBFZGN-UHFFFAOYSA-N 422.430 2.917 0 1 HFAF C[C@@H]1COc2c(N3CCN(c4ccccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 26834778 DAWSJTKBAXUVRR-CYBMUJFWSA-N 424.432 2.514 0 1 HFAF COc1ccc2c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cccc2c1Br 28368714 HHLFXUREZGMZAC-LBPRGKRZSA-N 410.220 2.659 0 1 HFAF NC(=O)c1cc([C@@H](O)CO)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1 146454493 SBCFVCFBJHDZBA-INIZCTEOSA-N 403.797 2.853 0 1 HFAF N[C@](CO)(CCc1ccc(-c2coc(-c3cccs3)n2)cc1)COP(=O)(O)O 299838677 VXJMDLOBAFVBJN-SFHVURJKSA-N 424.415 2.802 0 1 HFAF COc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2cc1F 586945807 BTIQMGQSFZJEQD-ZDUSSCGKSA-N 405.451 2.835 0 1 HFAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1 587202977 JPFKGLGSNYPRAC-UHFFFAOYSA-N 415.475 2.727 0 1 HFAF CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3C2=O)CC(=O)c2cc(C)cc(N)c2O1 587391792 OQDLDFVLTSPDQM-HSZRJFAPSA-N 422.437 2.531 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(c1nn(C)cc1I)[C@@H](C2)C3=O 587427427 IHLYBSWCOQHAFZ-MGPLVRAMSA-N 410.211 2.696 0 1 HFAF CCOC(=O)c1cn(C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nn1 587582419 PLPAZUJENSQPMQ-UWJYYQICSA-N 409.398 2.581 0 1 HFAF CC[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)C[C@H](C)C1=O 653791300 HDNMAEUEBQALMF-XJKSGUPXSA-N 411.424 2.528 0 1 HFAF COC(=O)c1c[nH]c2cc(N3CCN(Cc4ccccc4)CC3)c(OC)cc2c1=O 1772579279 JOMKEQKFIKEPJR-UHFFFAOYSA-N 407.470 2.646 0 1 HFAF CN=c1[nH]cc(C(=O)NCc2ccc(C(F)(F)F)cc2)c2nc(-c3ccco3)nn12 1857654100 HATKLAXIQZSKPC-UHFFFAOYSA-N 416.363 2.797 0 1 HFAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2c(-c3ccccc3)noc2C)cc1 2356286522 CFZRPAUGHWDONT-YHDSQAASSA-N 408.454 2.666 0 1 HFAF CN1CCN(c2nccn3cc(C(=O)N4CCC[C@H](c5ccccc5)C4)nc23)CC1 28882278 IYADPDYKAQPUJD-IBGZPJMESA-N 404.518 2.501 0 1 HFAF O=C(Nc1cccnc1)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1 40973518 RAPHAQZUOBFENV-UHFFFAOYSA-N 418.461 2.824 0 1 HFAF CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6CC[C@@](OC(C)=O)([C@H]5C(=O)O6)[C@@H](C[C@@H]32)[C@@H]14 44403961 IYIKMJOMHPPBMO-VVUWITMBSA-N 417.546 2.785 0 1 HFAF COC(=O)c1cc(OC(=O)c2ccc(OC)c(O)c2)c(OC)cc1CCN(C)C 45352740 MAVNQRBALTZFEY-UHFFFAOYSA-N 403.431 2.519 0 1 HFAF Cc1ccc([C@@H](CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1 58538385 DDMLNTCTSCHYTO-HXUWFJFHSA-N 409.486 2.692 0 1 HFAF CCCCOc1nc(N)c2c(n1)N(C)[C@H](Cc1ccc(CN3CCCC3)cc1)C(=O)N2 96932458 JQPSMZROQNEIIF-GOSISDBHSA-N 424.549 2.833 0 1 HFAF O=C(O)c1ccc(Nc2ncc3nnn(C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)c3n2)cc1 101142305 PPRYPAUDEQCBJS-QQRKTFAASA-N 406.446 2.703 0 1 HFAF C[C@@H](O)CNc1ncc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1 101585152 AMSDAXGEMBQOCX-HREMOWPQSA-N 414.550 2.596 0 1 HFAF COc1ccc(CN2C(=O)c3ccccc3[C@]2(O)c2ccc3c(c2)NC(=O)CO3)cc1 116253092 UGYKHAJFULXEHC-XMMPIXPASA-N 416.433 2.876 0 1 HFAF O=C(O)CCNC(=O)c1ncc2cc(NC(=O)NC3CCCCC3)ccc2c1O 146684067 FLJUQTWIVUYHJE-UHFFFAOYSA-N 400.435 2.599 0 1 HFAF Cc1ccc([C@@H](Nc2c(Nc3cccc([C@@H](C)O)c3O)c(=O)c2=O)C2(C)COC2)o1 207335363 QIVRDQOBLZBYIE-XUSGNXJCSA-N 412.442 2.876 0 1 HFAF NC1=N[C@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H](Cc1ccccc1)C21COC1 220720950 STMXAUVFLJMWDN-ZJSXRUAMSA-N 414.465 2.704 0 1 HFAF O=C(c1nc2ccccc2[nH]1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2 473179610 YAJBQHRPCRMTMK-BPNCWPANSA-N 402.380 2.651 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c12 586985111 ZFSOPKQYAJNBNR-ZDUSSCGKSA-N 423.336 2.818 0 1 HFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1 587228190 IHNDGLVJWGOYFY-UHFFFAOYSA-N 400.366 2.899 0 1 HFAF NC(=O)C[C@]1(C(=O)O)CCCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587575829 DQFCDOJYWTVQBY-BULFRSBZSA-N 411.410 2.613 0 1 HFAF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2nc(Cl)ncc2OC)c(OC)c1 1772570019 FPJWYRPJYUADNH-AATRIKPKSA-N 414.867 2.750 0 1 HFAF COc1ccc(S(=O)(=O)NC[C@@H]2Cn3cc(-c4ccc(C)cc4)nc3CO2)cc1 2356356599 MOUYVHOSAULTMP-GOSISDBHSA-N 413.499 2.744 0 1 HFAF Cc1noc(C)c1CN1CCN2C=C(C(=O)N[C@@H]3CCc4ccccc43)OC2=NC1=O 205212460 ZTWWFSNLSLNINV-GOSISDBHSA-N 421.457 2.560 0 3 HFAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCO)c(OC)c1 4310378 NYVPRBNYZHTCHG-IEBWSBKVSA-N 404.850 2.558 0 1 HFAF CCN1CCN(C[C@@H](O)COc2ccc(CN3CCCCCCC3)cc2OC)CC1 20539670 JAYOZXKFLHYZRU-JOCHJYFZSA-N 419.610 2.839 0 1 HFAF Cc1noc2ncnc(N3CCC[C@@H](C(=O)N4CCC(N5CCCCC5)CC4)C3)c12 20945288 IXAHYQODNJYNLN-QGZVFWFLSA-N 412.538 2.620 0 1 HFAF COc1ccc2cc(S(=O)(=O)[C@@H]3SC(=O)NC3=O)ccc2c1C(F)(F)F 29212507 JKPLVCGBRYYOIO-ZDUSSCGKSA-N 405.375 2.950 0 1 HFAF CCN(CC)C(=O)c1c(N2CCN(C)CC2)c2cccnc2n2c(C(C)C)nnc12 34545188 OEUIIPWTRPKDED-UHFFFAOYSA-N 409.538 2.635 0 1 HFAF N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)Oc1ccccc1)Cc1cc(F)c(F)cc1F 40845955 RNEWFRTWZVIFBL-FZKQIMNGSA-N 405.376 2.556 0 1 HFAF CN1CCC(N(C)C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc32)CC1 49035494 WKWNFUSWUWSSKE-FQEVSTJZSA-N 413.543 2.532 0 1 HFAF O=C(O)CN1CN(Cc2cc(F)c(F)cc2F)S(=O)(=O)c2cc(Cl)ccc21 66258447 LDRQKQNMRZWRIJ-UHFFFAOYSA-N 420.796 2.810 0 1 HFAF N#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12 142932240 QIHCTUXJDIPXKX-KRWDZBQOSA-N 422.452 2.970 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nnc(-c2ccccc2F)o1 221666728 OTBFEAOWNAZLKM-JTNHKYCSSA-N 414.397 2.545 0 1 HFAF COc1cc(CN2CCOCC2)c2cc3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2 377848959 OZXIZDGGIBNOCS-UHFFFAOYSA-N 420.465 2.746 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N3CCN(C)CC3)nc2)N1 587768862 WUKSCRSQICNVQD-SGTLLEGYSA-N 420.330 2.754 0 1 HFAF COC(=O)c1cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c(F)c1Nc1ccccc1 587969922 CASDGMSIGWFKDV-STQMWFEESA-N 413.361 2.731 0 1 HFAF CN(C)CCCNS(=O)(=O)c1ccc([C@]2(C)NCCc3cc(Cl)ccc32)cc1 963391300 SGFVOYNLPJZORV-NRFANRHFSA-N 421.994 2.979 0 1 HFAF CN(CCCOc1ccc(F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 1857564584 QXVRYBARTCWASF-OAQYLSRUSA-N 420.435 2.984 0 1 HFAF Nc1c(C(=O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3 1857596605 JSAZNWXBOHKCEN-UHFFFAOYSA-N 424.526 2.704 0 1 HFAF C[C@@H](N=c1nc(-c2cncc(Cl)n2)[nH]c(=N[C@H](C)C(F)(F)F)[nH]1)C(F)(F)F 1857650306 QETWKMKQNIKDLH-PHDIDXHHSA-N 415.729 2.551 0 1 HFAF CCCCCCNC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccc(F)cc1 96020312 FKRCGVIWVAFAEY-KRWDZBQOSA-N 402.557 2.769 0 3 HFAF COc1ccc([C@@H](c2cc(OC)c(OC)c(OC)c2)N2C(=O)CC[C@H]2C(=O)O)cc1 1645044 KUFJVCRFANWHDT-JXFKEZNVSA-N 415.442 2.886 0 1 HFAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccsc1 4040590 FDJNVSRXIJJTTM-WNYOCNMUSA-N 400.548 2.972 0 1 HFAF O=C(NC1CCCC1)c1cn([C@@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)nn1 11968982 JSOGTVDLIBKRBJ-GOSISDBHSA-N 411.506 2.559 0 1 HFAF CC1(C)CN(S(=O)(=O)c2ccccc2F)c2cccc(N3CCNCC3)c2O1 13982321 PSEGVLHGHDKSPC-UHFFFAOYSA-N 405.495 2.602 0 1 HFAF COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2COC(C)=O)ccc1O 14435250 NNPZYXYQUHFQST-YHEJKZAPSA-N 402.443 2.591 0 1 HFAF CCOC(=O)Nc1cc(N)c2c(n1)NCC(CN(C)c1ccc(C(=O)OC)cc1)=N2 18145338 PBHJRRSRNCTLEX-UHFFFAOYSA-N 412.450 2.653 0 1 HFAF CS(=O)(=O)c1ccc(OCc2nnc3sc(Cc4ccccc4)nn23)cc1 28709023 RPEXWDGBNNZJKB-UHFFFAOYSA-N 400.485 2.759 0 1 HFAF COc1cc([C@H]2C3=C(COC3=O)N(C)c3cc4c(cc32)OCO4)cc(OC)c1OC 34011181 UNJGJEIRNYLBQQ-LJQANCHMSA-N 411.410 2.834 0 1 HFAF CS(=O)(=O)/C=C/[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 64521436 AIDZDWDPPSGMCR-PLSXKVAHSA-N 415.467 2.927 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)NCC(=O)NCc2ccccc2N)cs1 82072031 SRHDJEWURWGZPT-UHFFFAOYSA-N 410.499 2.837 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95668318 YNEIZQUEDXPWMX-XCGNWRKASA-N 417.550 2.861 0 1 HFAF COCCNc1ncc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c(C2CCCC2)n1 101585192 GWDRCONDPLEGMJ-HPWVRTJHSA-N 414.550 2.862 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-c4nc(C)no4)C[C@H]3C2)n1 116825904 VVFSMYQBZMZJFX-HOTGVXAUSA-N 422.464 2.799 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cnn(C)c(=O)c2Cl)nc1 209437500 LBRBIBBSVCSMMO-OCCSQVGLSA-N 413.865 2.785 0 1 HFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)NC[C@@H]3CCOC3)c2cn1)c1ccccc1 261181008 WCHZSUIGKUICRK-KGLIPLIRSA-N 408.462 2.607 0 1 HFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C)c(C)cc4[nH]3)cc2)CC1 586957198 RGZXLCQBNARMRE-UHFFFAOYSA-N 412.515 2.700 0 1 HFAF COc1cc(Br)c([C@H](N)c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1OC 586974131 BUESDBPREDBZAI-HNNXBMFYSA-N 418.251 2.973 0 1 HFAF Oc1nc(O)c(I)c(-c2nc3ccc4ncccc4c3[nH]2)n1 587181888 GYCRKKQYHAQVKR-UHFFFAOYSA-N 405.155 2.584 0 1 HFAF COc1ccc([C@]2(C(O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587592208 JEQWSDOULVJZIH-XXBNENTESA-N 424.405 2.577 0 1 HFAF O=C(O)c1cccc2c1NC(=O)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594566 LUSGKGFYEZWALE-ZHRRBRCNSA-N 403.346 2.900 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c(c(C(=O)O)nn3C)C2)N1 587766834 XHESRHKRKYBTKN-LZVRBXCZSA-N 408.271 2.938 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2C(=O)OC(C)(C)OC2=O)N1 587835650 XDCVAVXQAMVXGD-QPFGOUBPSA-N 400.244 2.790 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cccc2ncccc12 653805045 ZUQHXPRZYUYLFK-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF COC(=O)c1cccc(NC(=O)C[C@@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)c1 962922561 KLCGIRPIQYGRKA-HSZRJFAPSA-N 409.486 2.565 0 1 HFAF Cc1cc2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)C2 1772586156 OCOSTHHYKKROPE-GOTSBHOMSA-N 403.482 2.877 0 1 HFAF O=C(O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 1857579977 PGROELHINWWVFN-LBPRGKRZSA-N 402.790 2.553 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@@H](O)[C@@H]2O)c1 2356432229 UMHMGSDWQARRLJ-ABFRBSLYSA-N 411.380 2.508 0 1 HFAF COc1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(OC)cc2OC)cc1 13661341 RSBVRVXJLUSBFF-GOSISDBHSA-N 401.459 2.799 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)CCc1ccccc1 61928983 FZOILNYHMMCHMB-FQEVSTJZSA-N 420.918 2.769 0 3 HFAF COc1cc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(N)=O)c3N2)cc(OC)c1OC 866733 JCEIILYDGXUEKT-MFKMUULPSA-N 400.357 2.668 0 1 HFAF COc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12 3591301 YWHUPMDHHBIXPR-OAHLLOKOSA-N 405.454 2.732 0 1 HFAF Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12 15956240 DWJFDEHOWMWGRE-MRXNPFEDSA-N 415.829 2.815 0 1 HFAF biogenic CCOC(=O)C(=O)c1cc2ccccc2n1S(=O)(=O)c1cc(Cl)ccc1N 28114043 MTHKWLAUJHBEOH-UHFFFAOYSA-N 406.847 2.860 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnn(C)c2)cc1 43063180 LNJPVKPBVUDUAD-QGZVFWFLSA-N 416.481 2.643 0 1 HFAF O=S(=O)(c1cn([C@H]2CCNC2)c2ncccc12)c1c(Cl)nc2sccn12 64475323 XRUJPWVUQYUZHZ-JTQLQIEISA-N 407.908 2.766 0 1 HFAF CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1 71316545 HVNQYDHDQBJAAH-CYBMUJFWSA-N 424.509 2.678 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2 95703476 AKVWJNLHFWAHRF-QXRQBFGISA-N 424.545 2.862 0 1 HFAF CCOC[C@@H]1COc2c(cc3[nH]cc(C(=O)OCC)c(=O)c3c2C(F)(F)F)O1 169345474 BESUBBORYMLYIQ-SECBINFHSA-N 401.337 2.900 0 1 HFAF COc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccncc1 169349807 PHYXJHKCBIMCKJ-UHFFFAOYSA-N 400.442 2.720 0 1 HFAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)ncnc3[nH]2)C[C@@H](C)O1 586970065 UDRXRPPCZARYHA-VXGBXAGGSA-N 423.502 2.908 0 1 HFAF CCCc1c(O)ccc2c1O[C@](C)(Cc1ccc(OC)c(S(N)(=O)=O)c1)CC2=O 587484836 HPAYTTUBIXFANE-OAQYLSRUSA-N 419.499 2.967 0 1 HFAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2C2(CCC(N3CCOCC3)CC2)N1 962723249 YTLOSZZZMSVZQG-KZGIRGLMSA-N 416.415 2.914 0 1 HFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccnn3C3CC3)cs2)CO1 1772587317 LDANGPADBQPDMH-FHGNATFXSA-N 418.548 2.818 0 1 HFAF COc1ccccc1Cn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1 1772624543 WIVRTUIOWOVNAH-WDSOQIARSA-N 401.536 2.603 0 1 HFAF CN1C(=O)[C@@]2(N[C@@H]1N)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1 1772624816 TWHWYAHQBVYGMP-ZCYQVOJMSA-N 419.525 2.685 0 1 HFAF O=c1n(CCCCN2CCN(c3cccc4scnc34)CC2)nc2ccccn12 1911575734 MACIPEVSTDERLO-UHFFFAOYSA-N 408.531 2.708 0 1 HFAF O=C(NC1CCCCC1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(C2(O)CCCCC2)nn1 2356301256 SHIYCBJBIOPVFD-YSIASYRMSA-N 415.582 2.589 0 1 HFAF NC(=O)c1cccc(-c2ccnc3c2C[C@H](C(=O)NCc2ccc(F)c(F)c2)O3)c1 61903243 UHPRHRQYDUVIFK-LJQANCHMSA-N 409.392 2.746 0 3 HFAF O=C(Cc1ccccc1Cl)Nc1cscc1-c1nc(C(=O)O)c(O)c(=O)[nH]1 3582156 ASJKYEJUWNLBKH-UHFFFAOYSA-N 405.819 2.737 0 1 HFAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4296235 WDVSBEHOCOVREE-HKUYNNGSSA-N 406.841 2.696 0 1 HFAF CC[C@@]1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1 13382856 DPHRQQLBEUIERE-QHCPKHFHSA-N 420.421 2.659 0 1 HFAF biogenic,in-vitro CNC(=O)c1cc(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=N)N)c2)c1 13797439 LXBBMGAPPDOCAP-UHFFFAOYSA-N 404.430 2.594 0 1 HFAF CCOC(=O)C1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1 28568767 DDRBFQXVOGSUOV-UHFFFAOYSA-N 419.481 2.929 0 1 HFAF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H]3O[C@@H]3[C@@]3(C)[C@H](CC[C@@]34CCC(=O)O4)[C@H]21 36288961 QBIRIYASLUPKQB-LQXHUBEDSA-N 414.498 2.980 0 1 HFAF O=C1C[C@]2(CCc3ccccc3C2)C(=O)N1CN1CCN(Cc2ccccc2)CC1 64503846 MLVKGZMGWVIIOG-RUZDIDTESA-N 403.526 2.696 0 1 HFAF CNc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1 64548790 UUAFZEFXTCUGAE-LJQANCHMSA-N 424.936 2.544 0 1 HFAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2cnc3cc(Br)ccc3c2)c1O 587941001 QQRPQEBTAGZLCK-GFCCVEGCSA-N 421.203 2.842 0 1 HFAF CC[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)C[C@H](C)C1=O 653791294 HDNMAEUEBQALMF-BBRMVZONSA-N 411.424 2.528 0 1 HFAF CS(=O)(=O)c1ccc(-c2ccccc2)c(S(=O)(=O)c2cnc(CN)s2)c1 1857566348 YXFLJCQBYGNAJB-UHFFFAOYSA-N 408.526 2.505 0 1 HFAF O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CC2(CCNCC2)C1 1857631739 PHBGVCKMVXZJAU-UHFFFAOYSA-N 406.461 2.891 0 1 HFAF O=C(NC1CCOCC1)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857752422 PADCBPOFYJCNLG-QHCPKHFHSA-N 418.497 2.935 0 1 HFAF COc1ccc([C@@H]2[C@H](C(=O)N(C)C[C@@H]3CCCN4CCCC[C@@H]34)CC(=O)N2C)cc1 2356619315 BABDFVCADQDSRG-DEXHYYOUSA-N 413.562 2.938 0 1 HFAF CC(C)c1nc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2cccc(F)c2F)cs1 15063875 YBVIRTANQHUUAY-INIZCTEOSA-N 422.501 2.552 0 3 HFAF C[C@@]1(C(=O)NCCN2CCOCC2)C=CC2(CCCCC2)N1C(=O)c1ccccc1 33913748 HUQOYUIXGJHFGX-QHCPKHFHSA-N 411.546 2.609 0 3 HFAF COC1(OC)C[C@H]2C=C(S(=O)(=O)c3ccccc3)[C@@H]1N(Cc1ccccc1)C2=O 1620115 HZFFRBWEVTWIIQ-XLIONFOSSA-N 413.495 2.764 0 1 HFAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cnccn2)C1 4546894 SDRGBTCBYWBRRC-ZAAXVRCTSA-N 414.481 2.893 0 1 HFAF CC(C)CCn1c(Cn2c(=O)n(CC(=O)O)c(=O)c3ccccc32)nc2ccccc21 28824500 FMZHLGUCVBTGQZ-UHFFFAOYSA-N 420.469 2.692 0 1 HFAF NC(=O)c1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1 36216185 YALMCURVZITNRZ-FPOVZHCZSA-N 417.513 2.799 0 1 HFAF CC(C)c1ccc(NC(=O)c2cccc(=O)[nH]2)c(N2CCN(c3cnccn3)CC2)c1 84619908 CLYKOQSXJAMZBI-UHFFFAOYSA-N 418.501 2.867 0 1 HFAF O=C(c1ccccc1)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(Cc1nccs1)C2 95796450 WWGFWYMZBQNTIO-PZJWPPBQSA-N 405.523 2.998 0 1 HFAF O=C(O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 95900224 MPRUPAINZQILBH-PFSLXQJOSA-N 416.405 2.939 0 1 HFAF CCCCN1C(=O)C[S@](=O)[C@@H]1c1ccc(OCCN(C)c2ccccn2)cc1 96906207 SESCKDDVRGQGAD-LYZGTLIUSA-N 401.532 2.986 0 1 HFAF CC(C)(CCN1CCOCC1)NC(=O)c1ccc(N2CCCC2)c(OCC2CC2)n1 207728443 DWJBJQVSHMQGRW-UHFFFAOYSA-N 416.566 2.701 0 1 HFAF Cc1cccc(OC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2ccnn2)n1 473162954 XWHUFCUQGJFXRV-ZHALLVOQSA-N 404.474 2.746 0 1 HFAF CC1(C)C[C@@H]2OC(=O)[C@@H](Cc3ccccc3)N=C2[C@@]23C(=O)O[C@H]4OCC(=CC[C@@H]12)[C@H]43 473170714 RBSOENWVDSWYOE-HQHCPAKBSA-N 407.466 2.856 0 1 HFAF COC(=O)[C@H]1CC(=O)[C@@H](C(=O)OC)c2c1nc1cccc3c1c2-c1ccccc1C3=O 587105906 BOHYBEDACQFATB-IFXJQAMLSA-N 415.401 2.932 0 1 HFAF C[C@@H](F)[C@@H](N)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587125158 RMHWKXYYSYKJJR-QVKFZJNVSA-N 424.524 2.920 0 1 HFAF CN1C(=O)C2=C(Nc3ccccc3)NN(CC3CCCC3)[C@@H]2N2C1=N[C@@H]1CCC[C@@H]12 653697659 IQICGCRYQNAVIC-LVCYWYKZSA-N 406.534 2.711 0 1 HFAF Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@@H](O)C5)cc34)cc2)cn1 653735557 MUKGYZFIZLFCGL-LJQANCHMSA-N 401.470 2.761 0 1 HFAF O=C(O)[C@H]1[C@@H]2C[C@@H](C[C@]23NC2(CC2)Cc2ccc(Br)cc23)[C@H]1C(=O)O 961317080 DXRLYGFCURPSNG-GPNFVODBSA-N 406.276 2.764 0 1 HFAF CN1C(=O)C[C@@H]2CN[C@](C)([C@@H]3C(=O)c4cccc5c4N(CCC5)C3=O)c3cccc1c32 963015459 BHSWUVZHUFYQFQ-RFHMVHFQSA-N 415.493 2.747 0 1 HFAF Cc1nnc2sc(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)c(N)c2c1C 1772655059 BPAKJFLUBIRQKF-UHFFFAOYSA-N 422.436 2.923 0 1 HFAF COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](OC)[C@@H]2OC)cc(OC)c1O 2356528598 APZMLQFLMSYDCT-LZJOCLMNSA-N 420.458 2.850 0 1 HFAF C[C@@H]1[C@@H]2[C@H](C[C@]34[C@H]([C@](C)(O)CO)C[C@H](O)[C@]3(C)[C@H]24)[C@]23CC[C@](C)(O)[C@H]2CC[C@]13C 2356833673 KIMRNGSVPSLPMD-QFJISGFESA-N 404.591 2.966 0 1 HFAF CC(C)n1cnc2c(NCc3ccc4c(c3)OCO4)nc(N3CCC[C@@H]3CO)nc21 13834646 VRDKLNRDIJUZRH-OAHLLOKOSA-N 410.478 2.709 0 1 HFAF Cc1nc2ccccc2nc1CN(C)C[C@@H](O)COc1ccc(-n2ccnc2)cc1 26956019 YIERPCHIHWUKJD-LJQANCHMSA-N 403.486 2.996 0 1 HFAF C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)c2cccc(N)c2)CC(=O)O1 27308828 SNQFDHZTBOVQLH-IRXDOLCNSA-N 421.559 2.555 0 1 HFAF N[C@H](C(=O)N1CCN(c2ccc3[nH]ncc3c2)CC1)c1ccc(Br)cc1 28891662 RTOURUVDFOKSFN-SFHVURJKSA-N 414.307 2.674 0 1 HFAF COCCN(C)Cc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1 40430688 HAUSIZJQROQUOS-UHFFFAOYSA-N 414.531 2.979 0 1 HFAF CN(C)CC(=O)Nc1cccc(Nc2nccc(NC[C@H](O)c3ccccc3)n2)c1 45188828 FLIDUGOKBJTIJG-IBGZPJMESA-N 406.490 2.866 0 1 HFAF NC(=O)c1nn(CCN2CCCCC2)c2c1CCc1cnc(Nc3ccccc3)nc1-2 49089537 ABDGGOBNHQMXIJ-UHFFFAOYSA-N 417.517 2.767 0 1 HFAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccncc1)[C@@H]1CCCC[C@H]1N2 82205742 YPQDVUUDSOMMDB-RTBURBONSA-N 419.485 2.680 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)C3CCC3)C23CN(C(=O)NC(C)C)C3)cc1 95869483 ROTCMAZNQGGDGU-UNDPWIFGSA-N 411.546 2.979 0 1 HFAF NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1 144172517 IRVLPZGJFTWTCD-VOTSOKGWSA-N 424.397 2.905 0 1 HFAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3C[C@H]3CCCO3)cc2[nH]1 201165968 NNBYLJACBIVMDF-PEBXRYMYSA-N 422.441 2.569 0 1 HFAF Cn1nccc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 225991905 PEUALQSPZSYZBK-UHFFFAOYSA-N 410.787 2.872 0 1 HFAF CC(=O)N[C@H](O)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573583 SWYPFDZZLRYMED-PTUXOGIPSA-N 405.406 2.704 0 1 HFAF C[C@]1(Cc2ncccc2C(=O)O)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962699275 IHIOZEMBDUSSHG-RDTXWAMCSA-N 412.339 2.995 0 1 HFAF O=C1Cc2cc3c(c4c2CCN1[C@@]41C(=O)Nc2ccc(Cl)c(Cl)c21)OCCO3 963269599 LBMKKPZDTDWTHP-FQEVSTJZSA-N 417.248 2.901 0 1 HFAF O=C(O)c1cc2c(cc1C(=O)O)[C@@]1(NCCc3ccc(O)cc31)c1ccccc1C2=O 963340005 DTKWXPIQKMSSMT-XMMPIXPASA-N 415.401 2.771 0 1 HFAF Cc1cc2c(cc1O)[C@@H](c1cccc(Br)c1C(=O)O)N[C@H](C(=O)O)C2 963551478 NTOHYBNCEMBUKO-XJKSGUPXSA-N 406.232 2.850 0 1 HFAF O=c1c(CO)c(-c2ccc(N3C[C@H](O)C(F)(F)C3)cc2)[nH]c2cc(F)cc(F)c12 1772646025 HLOPRBLQJJPEJY-INIZCTEOSA-N 408.351 2.782 0 1 HFAF Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CC3CCN(C)CC3)c2n1 7991852 NDJSOKSQLCTUIJ-UHFFFAOYSA-N 406.534 2.980 0 1 HFAF COc1cc(O)c2c(=O)c(OC)c(-c3cc(O)ccc3OC(C)=O)oc2c1OC 14436565 OAEULSJISUDEJO-UHFFFAOYSA-N 402.355 2.822 0 1 HFAF biogenic C=C[C@]1(C)C[C@H](O)C2=C([C@H]1O)[C@H](OC(C)=O)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C 14811950 FRAHTHJEPSSXBM-LZMCQAQISA-N 406.519 2.922 0 1 HFAF biogenic COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21 28764248 XUHFWCDSFPXZOX-YLFCFFPRSA-N 419.264 2.985 0 1 HFAF CN(C[C@H](O)CNCc1ccc(Cl)cc1)S(=O)(=O)c1cccc2cnccc12 29130250 XFKXXLKOIWSVKU-GOSISDBHSA-N 419.934 2.659 0 1 HFAF CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCC(N)=O)CC1 40567012 RQFZYAOCNLQZLX-INIZCTEOSA-N 414.472 2.665 0 1 HFAF CC(C)OCCCNc1cc(OCCN(C)C)nc(Oc2ccc(CCN)cc2)n1 40848530 JTSDVNJHDOBHCN-UHFFFAOYSA-N 417.554 2.938 0 1 HFAF C[C@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(CC3CCCCC3)c(=O)n21 82211806 DGRIIUJABAKPKY-AWEZNQCLSA-N 412.490 2.887 0 1 HFAF O=C([C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1 95575642 VBMSSHPBPUWMQA-UNMCSNQZSA-N 421.545 2.943 0 1 HFAF CN(CCO)c1nc([C@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12 95590569 KNXAAUXJYZDYLN-LJQANCHMSA-N 406.465 2.830 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95689680 YNEIZQUEDXPWMX-ZMPRRUGASA-N 417.550 2.861 0 1 HFAF CC1(C)c2cc(OCCNS(C)(=O)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114799783 FAIJVPSZRFZWPP-UHFFFAOYSA-N 423.494 2.838 0 1 HFAF CN[C@@H]1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1 140559721 ZBPPNVLOMMAFMB-GOSISDBHSA-N 420.904 2.999 0 1 HFAF Cc1nc([C@H]2C[C@@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2CN(C)C)n1 141613632 JDIQNUHVTOQHLC-HOTGVXAUSA-N 402.506 2.894 0 1 HFAF CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(N(CC)CC)cc1 169293147 PINLPLCLAXZGLQ-GLHSZLCASA-N 419.518 2.699 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ccc(C)c(C)n3)c(=O)n(C)n2)nc1 218537988 YLEWKUADLVSKDU-APWZRJJASA-N 421.501 2.990 0 1 HFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(Cl)ncnc4[nH]3)c2)o1 586923537 PDJLZQLQFSXIGV-UHFFFAOYSA-N 404.839 2.593 0 1 HFAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccncc5)ncnc43)C2)n1 1772613327 RXMAVVADKMFXMZ-CALCHBBNSA-N 414.473 2.670 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(NCc3nc(-c4ccccc4)no3)n2)c1 1772635975 XAXVXYUMHLWTTB-UHFFFAOYSA-N 402.418 2.637 0 1 HFAF O=C(Nc1ccccc1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2cccc(O)c2)nn1 2356536043 NQVJOGBLLJNNMF-NBHGPNQESA-N 403.486 3.000 0 1 HFAF Cc1cc(=O)nc2c3ccccc3n(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)n12 2947759 ONIPSXUZWFHOPF-HNNXBMFYSA-N 418.453 2.606 0 3 HFAF CCn1nc(C)cc1C(=O)N1CCC[C@@H](N2CCN(c3ccccc3OC)CC2)C1 55154290 OGBKFPKKBUYZIH-LJQANCHMSA-N 411.550 2.647 0 3 HFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N1CCOCC1 4045573 NJINPHXWSPVELB-IRLDBZIGSA-N 409.486 2.712 0 1 HFAF CS(=O)(=O)c1nc(-c2cc3c(c(S(C)(=O)=O)n2)CCCC3)cc2c1CCCC2 5582916 CNKBELNNPXLYDZ-UHFFFAOYSA-N 420.556 2.708 0 1 HFAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC 14688538 GOOQGTUGASFJCR-NEDLSVQJSA-N 414.502 2.709 0 1 HFAF Cc1ccc(CC2CCN(C(=O)C(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)cc1 28352125 KYEDMDDOBVPLHW-UHFFFAOYSA-N 407.470 2.746 0 1 HFAF CCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1C(=O)O 28756739 TVAXYPNXLWJUKU-ZWKOTPCHSA-N 418.490 2.549 0 1 HFAF COc1cc(F)c(-c2ccc(-n3cc(NC(N)=O)c(C(N)=O)n3)cc2C)c(F)c1 29057173 KVLVWTNOGZYWTP-UHFFFAOYSA-N 401.373 2.724 0 1 HFAF NS(=O)(=O)c1ccc(-c2nc(NCc3cccnc3)cc(C(F)(F)F)n2)cc1 29132391 PDSSOAPSXCJHFM-UHFFFAOYSA-N 409.393 2.817 0 1 HFAF COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2n1COP(=O)(O)O 29134784 UQQFUVCRTUYYDN-UHFFFAOYSA-N 423.293 2.652 0 1 HFAF CCOC(=O)c1cnc(-c2cc(Cl)nc(Cl)c2)nc1NN1C(=O)C=C(C)C1=O 29392148 HDWAHSLYVWHCPM-UHFFFAOYSA-N 422.228 2.664 0 1 HFAF CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 43131358 QRZLMTHXVLKGAR-ADAARDCZSA-N 408.947 2.725 0 1 HFAF CCOP(=O)(OCC)O[C@H]1CCCC[C@@H]1N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 72181068 LVRDEOZAURYCEW-WGGGBPLMSA-N 401.396 2.658 0 1 HFAF CCCn1c(=O)c(NC(=O)CCOCC)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82210818 MOJSBUQVYOLAGH-INIZCTEOSA-N 406.527 2.550 0 1 HFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C 95716869 LLMNQPSCMWCCMN-YRNRMSPPSA-N 408.564 2.584 0 1 HFAF CC[C@@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O 96170053 OWSWQJZAAMXRDV-INIZCTEOSA-N 420.469 2.832 0 1 HFAF CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2NC1=O 96258729 NNLBWPQNPXPGSO-SFHVURJKSA-N 407.879 2.991 0 1 HFAF C[C@@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cn2c(=O)c1-c1ccccn1 114789917 GAGFVVAGSUEEKQ-LLVKDONJSA-N 402.393 2.735 0 1 HFAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(C(=O)O)no1 118703760 UQXWVYQYSOUKHH-UHFFFAOYSA-N 401.375 2.979 0 1 HFAF C[C@H]1C[C@H](O)[C@@H](Cl)C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 253668075 MQEXBOUTQRMRFJ-XDTLVQLUSA-N 401.242 2.893 0 1 HFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(F)c(C)cc4[nH]3)cc2)CC1 586956731 GQTLOGVNAVWSSR-UHFFFAOYSA-N 416.478 2.530 0 1 HFAF Sc1nnc(SCc2nc3cc(I)cnc3[nH]2)s1 587026575 ZHJKWJCMELKRIU-UHFFFAOYSA-N 407.287 2.995 0 1 HFAF O=C(O)c1nn(Cc2nc3ccc4c(c3[nH]2)CCCC4)cc1I 587186197 ULELFLXUUSVROA-UHFFFAOYSA-N 422.226 2.989 0 1 HFAF CCOC(=O)C(C(=O)OCC)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593856 FKBASRBKKXGBQU-ZHRRBRCNSA-N 414.410 2.855 0 1 HFAF CC(=O)Nc1ccc(O)c(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2CC(=O)O)c1 587650506 MIXWCXFTKSGEMF-UHFFFAOYSA-N 402.428 2.530 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(C(F)(F)F)N1 587708202 ZYMICFISQCRUGI-JMCQJSRRSA-N 404.223 2.925 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N(C)CC(=O)O)nc2)N1 587738669 BYUBQNPKMWUIKB-JDNHERCYSA-N 409.259 2.523 0 1 HFAF NCCNc1cc(N2CCN(C(=O)C3(c4ccccc4)CC3)CC2)nc2ccccc12 653825368 AOEKGTVOIJNBEQ-UHFFFAOYSA-N 415.541 2.986 0 1 HFAF CC(=O)Nc1cc(N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc3[nH]cnc23)ccn1 1857763174 GJWRNXGORZZUIM-UHFFFAOYSA-N 414.351 2.953 0 1 HFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c1 4053695 DDBZIIMKHMQMRL-URVUXULASA-N 421.497 2.962 0 1 HFAF O=C1NC[C@@H](NC(=O)C(F)(F)F)c2c(Br)sc(Br)c21 6003915 HVJAGTNSWWOBPY-UWTATZPHSA-N 422.020 2.736 0 1 HFAF CC1=C(C(=O)O)[C@@H](c2ccc(F)c(Br)c2)C2=C(CCS2(=O)=O)N1 26937681 PKFRJISEUHGODA-CYBMUJFWSA-N 402.241 2.664 0 1 HFAF COc1cc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2cc1NC(C)=O 72174921 PWXYXXUVAGAKQJ-MUUNZHRXSA-N 402.476 2.858 0 1 HFAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCc2ccco2)cs1 82074292 PGKGTCMAEJJTTO-KRWDZBQOSA-N 413.499 2.930 0 1 HFAF NCCC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1 84618732 YBBVSMWRDQQUCC-UHFFFAOYSA-N 410.503 2.712 0 1 HFAF C[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccccc2)n1)C1CCCCC1 95755385 ZUYATHKWKSKCKO-KRWDZBQOSA-N 424.549 2.949 0 1 HFAF CC(C)(C(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1 143704832 SKINLGAHSFMASU-UHFFFAOYSA-N 416.421 2.848 0 1 HFAF CC(C)(O)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 212145738 VUVNAMIXZVGVAP-UHFFFAOYSA-N 416.478 2.581 0 1 HFAF C[C@@H](Oc1cccc2cccnc12)C(=O)NC[C@@H](O)CN1CCc2ccccc2C1 218910858 YPSQMJYWDJFOKN-DYESRHJHSA-N 405.498 2.538 0 1 HFAF CCC(=O)CC[C@H](O)/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 299825939 MBXXYWAZPLLEGI-UCMMBFTCSA-N 410.507 2.793 0 1 HFAF CCCc1nc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)nn1-c1ccccc1F 587154676 GQEPFLYUCSSYMU-UHFFFAOYSA-N 400.439 2.550 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)c(F)c2)(C(O)O)N1 587723786 CGJXVDYZNMBHFE-RBHXEPJQSA-N 402.210 2.955 0 1 HFAF CC(=O)N1CCc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc21 653698626 NMVZDUVPPFKJME-UHFFFAOYSA-N 410.293 2.664 0 1 HFAF COc1cc2c3c4n(c2cc1OC)C(=O)C[C@@H]1OCC=C2CN(CC3)C(=O)C[C@H]2[C@H]41 2356404336 KSYYPAKHVKTWTO-LNHNDHHWSA-N 408.454 2.516 0 1 HFAF Cc1nn(-c2ccccc2)c2c1c(C)c(CCC(=O)NC[C@@H]1CCCO1)c(=O)n2C 15935211 VWWNRQZZWZLSPN-SFHVURJKSA-N 408.502 2.569 0 3 HFAF OC[C@H]1O[C@H](c2nc(-c3nc(-c4cccc(-n5cccc5)c4)no3)cs2)C[C@@H]1O 61902172 LBLKEYOFDPLDFJ-YESZJQIVSA-N 410.455 2.834 0 3 HFAF CCC(=O)N1CCC[C@@H](C(=O)NS(=O)(=O)c2cc(C)c(Cl)cc2C)CC1 61906520 DRHGVSZNXPDPLW-CQSZACIVSA-N 400.928 2.800 0 3 HFAF Cc1ccc(S(=O)(=O)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2109565 DOXGTYOKQASTKL-OAQYLSRUSA-N 409.467 2.901 0 1 HFAF biogenic CCNC(=O)NCCCN1CCn2cc(C(=O)O[C@@H](C)C(C)(C)C)c(C)c2C1=O 28570977 YBCQLZSZBXSRIC-HNNXBMFYSA-N 406.527 2.553 0 1 HFAF O=C1N[C@@H](Cc2ccccc2)COCc2cnnn2CC[C@H]1Cc1cccc(F)c1 95664386 QTXXKURAEDZEAL-FPOVZHCZSA-N 408.477 2.924 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)CC(C)C 104472220 GRGDJBKVDRNJQP-PVFVNOSPSA-N 402.535 2.662 0 1 HFAF CN(C)CCNC(=O)[C@H]1[C@H](C(=O)NCCc2ccc(Cl)cc2)[C@@H]2C=C[C@H]1C21CC1 168594280 RBIXOHBYJGDYBV-MTQWCTHYSA-N 415.965 2.505 0 1 HFAF O=C(/C=C/c1cccc(Cl)c1)N1CCN(c2nn3nnnc3c3ccccc23)CC1 169306826 KVOAEPZCUVMWNO-CMDGGOBGSA-N 419.876 2.688 0 1 HFAF CC(C)(C)CCN1C(=O)[C@H](C2=Nc3ccccc3S(=O)(=O)N2)C(=O)[C@@H]1C(C)(C)C 169719338 DZISHBFBPYKEHX-DOTOQJQBSA-N 419.547 2.887 0 1 HFAF COc1cc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)ccc1-c1cn[nH]c1 221698997 DKDXQPAZFXRKEP-OAQYLSRUSA-N 406.486 2.889 0 1 HFAF CN(C)CCc1cc2c(cc1/C(O)=C(\O)c1ccc3c(c1C(=O)O)OCO3)OCO2 238774326 CGAZYYJOOKQXJO-VHEBQXMUSA-N 415.398 2.888 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@H](C)CO 299880721 MTHYBIVFMTVUKO-ASVZIMKKSA-N 416.562 2.933 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cccc(OC(F)(F)F)c2[nH]1 586930508 QQYHSKCJBHGCFX-UHFFFAOYSA-N 401.366 2.996 0 1 HFAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587395460 MHBBRFFSKOGLQG-SBUREZEXSA-N 408.454 2.503 0 1 HFAF CCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2ccc(S(C)(=O)=O)cc12 587650896 WOYXJDOKMBLHDB-SFHVURJKSA-N 420.531 2.668 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)N2C 587773532 ZJPIUYDJUVPPCQ-AMFXSPSVSA-N 411.315 2.973 0 1 HFAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2cccnc2)(c2cnccn2)N1 962722473 XLQLVGGVXXFPNG-APWZRJJASA-N 418.350 2.920 0 1 HFAF COc1ccc([C@]2(CCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1OC 963017527 CTISOFMSUGAFHB-PSLXWICFSA-N 410.470 2.866 0 1 HFAF CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cn1 1857550624 AWNWTZBXJHEXGS-UHFFFAOYSA-N 401.488 2.965 0 1 HFAF COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1 1857649053 WPTBSQRDUCGUSP-UHFFFAOYSA-N 408.439 2.566 0 1 HFAF CO[C@H]1O[C@@H]2CC[C@@]13[C@@H](CC[C@@H]1[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)C[C@H](O)[C@@]13O)C2 2356443410 KVLUZGXMXYQHKD-YVRQQKKLSA-N 418.530 2.566 0 1 HFAF COc1ccc(CN2C[C@@]3(O)CC[C@@H](O)[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](O)CC=C(C)C)cc1 199724128 DDMCWNOXDHOKRS-QALHXSLCSA-N 419.562 2.504 0 3 HFAF CCCCn1nnnc1[C@@H]1c2ccccc2OCC(=O)N1Cc1ccc2c(c1)OCO2 203465652 ABZBWRTUJSGSND-NRFANRHFSA-N 421.457 2.713 0 3 HFAF COc1ccc(-n2nc(C(=O)Nc3cc(C)on3)c3ccccc3c2=O)c(OC)c1 2942942 MPHXRBZXROMMAE-UHFFFAOYSA-N 406.398 2.952 0 1 HFAF O=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2ccccc2Cl)CC1 13475445 BFEZOQNEUMZSEY-UHFFFAOYSA-N 412.925 2.685 0 1 HFAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2)c1 13800306 DFCOTNHMCMNBET-FQEVSTJZSA-N 408.527 2.677 0 1 HFAF CC1(C)Cc2nc(N3CCOc4ccc(-c5cnn(CCN)c5)cc43)sc2C(=O)N1 40424392 QIWLDIHYHZMMIW-UHFFFAOYSA-N 424.530 2.560 0 1 HFAF COc1ccc(C2=NO[C@H](c3ccc(C)cc3)[C@@H]2S(=O)(=O)CC2=NCCO2)cc1 72116562 SELUZNWKCQOHIK-NHCUHLMSSA-N 414.483 2.691 0 1 HFAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C)cs1 82069256 LTDNGNPXBGLBOX-IRXDYDNUSA-N 401.532 2.684 0 1 HFAF O=C(Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1)c1ccc(Br)cc1 103199645 RQSZXBCQXOUFMI-AWEZNQCLSA-N 405.273 2.584 0 1 HFAF Cc1nnc2c(NC3CCN(C)CC3)cc(-c3cn(C)nc3Cc3ccccc3)nn12 213525317 DHXIXRVGCHQCMG-UHFFFAOYSA-N 416.533 2.930 0 1 HFAF O=C(c1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1)N1CCN(CCO)CC1 586891153 SYWXGMKXIHQFDS-CJFMBICVSA-N 416.525 2.685 0 1 HFAF O=S(=O)(NCCc1nc2ccc(Br)cc2[nH]1)c1ccc(Cl)nc1 586943132 WIBGNPXBAWDFHI-UHFFFAOYSA-N 415.700 2.895 0 1 HFAF O=C1c2ccc(O)cc2OC2(C[C@@H](C(=O)O)[C@H](C(=O)O)C2)[C@@H]1c1ccc(F)cc1 587353150 NZKAVFHGGMPLTQ-BFYDXBDKSA-N 400.358 2.824 0 1 HFAF COc1cc2nc(N3CCOCC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC 1772576834 VWFQZXWQZKXLEI-UHFFFAOYSA-N 415.538 2.768 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5(CNC5)C4)cc3)sc2n1 1857600954 SFWJLINYXJFWBZ-UHFFFAOYSA-N 407.543 2.569 0 1 HFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(F)c1 2356460840 MFAMKOPKRDIIKY-USNOLKROSA-N 404.530 2.768 0 1 HFAF Cc1cc(O)c2c3c1C(=O)[C@H]1c4c(c(O)cc5cc(O)cc(C)c45)[C@@]3(COC2=O)[C@H]1O 2356829107 IUUGHXAOEGNPDE-RVSNTGDXSA-N 418.401 2.684 0 1 HFAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)C1 49249496 XZVHXAUZXVBRRF-KRWDZBQOSA-N 417.506 2.745 0 3 HFAF CCOC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n(CCO)n1 61931514 ITQHMGDGZMNWDX-UHFFFAOYSA-N 400.460 2.736 0 3 HFAF CC[C@@H](c1nnnn1C1CCCC1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72138290 QRPSIQBVUWZQGW-IBGZPJMESA-N 409.538 2.668 0 3 HFAF O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(Cl)cc2)c1=O 25225051 KQUILIJCAZHNPM-HIFRSBDPSA-N 400.862 2.979 0 1 HFAF biogenic COc1ccc(CNC(=O)c2cc(C[C@@H]3SC(=O)NC3=O)ccc2OC)cc1 27561952 XWNXUIXIJGHBCG-KRWDZBQOSA-N 400.456 2.528 0 1 HFAF CCCCC(=O)N[C@@H](CCC(=O)N1CCC(CCCC2CCNCC2)CC1)C(=O)O 29214034 LEMSUMBOIVXISF-FQEVSTJZSA-N 423.598 2.935 0 1 HFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4OC)c3)nc2n(CCC)c1=O 35860913 BXQRCUSBUDNKKE-UHFFFAOYSA-N 422.489 2.627 0 1 HFAF OCc1cc([C@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O 38396726 BQNVZSJNDSEQKD-RPBOFIJWSA-N 422.525 2.896 0 1 HFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C(C)(C)OC3=O)cc1 71319016 AUXOGZPFZJCDLH-UHFFFAOYSA-N 411.462 2.527 0 1 HFAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)cs1 82069124 NEUAEVNUCRLJFW-SFHVURJKSA-N 414.575 2.649 0 1 HFAF CCCCOC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(CC)n1 82069252 XJNLCONSCLQXFD-MRXNPFEDSA-N 418.515 2.933 0 1 HFAF COc1cccc(CNC(=O)[C@@H](C)NC(=O)c2coc(-c3cccs3)n2)c1OC 82082992 ZOAFINZYVNFTLS-GFCCVEGCSA-N 415.471 2.855 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@H](C)N(C)C[C@@H]1C 95688825 PIHZSTWBUFPGGZ-FTRWYGJKSA-N 420.554 2.652 0 1 HFAF C[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccccc2)n1)C1CCCCC1 95755386 ZUYATHKWKSKCKO-QGZVFWFLSA-N 424.549 2.949 0 1 HFAF COc1ccc(Nc2ncc([C@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 113153696 DPFYZQXBFNDDAE-ZDUSSCGKSA-N 407.356 2.567 0 1 HFAF CCOC(=O)[C@@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(C)c1ccccc12 169688108 AGUHMFDEKANFTP-SBUREZEXSA-N 418.405 2.604 0 1 HFAF CCn1ccc2cc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)ccc21 220262181 CSLQHIBZKAVJFZ-UHFFFAOYSA-N 403.490 2.865 0 1 HFAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C(=N)N)cc2[nH]1 586938567 WICKEKMRIMZKIV-OAHLLOKOSA-N 403.533 2.620 0 1 HFAF O=C(CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(F)cc1 587163267 OCZKFEPGZCQFHE-UHFFFAOYSA-N 417.462 2.538 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2ccncc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585193 CHJPWDCJNBFDGN-XXBNENTESA-N 419.389 2.777 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N3CCN(C)CC3)nc2)N1 587769668 ZDBOIYPRVAKIHG-KPZWWZAWSA-N 420.330 2.754 0 1 HFAF CO[C@@]1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC=C(CO)CO)C(=O)O1 1857567979 LILMPUSPOXTYOO-DUVHBICTSA-N 404.459 2.798 0 1 HFAF CCCCC[C@H](O)C[C@H](O)CC(=O)O[C@H](CCCCC)C[C@@H](O)CC(=O)OC 2356328296 RNQUQFJBAHNFCZ-INDMIFKZSA-N 404.544 2.875 0 1 HFAF COC(=O)CCc1cc(OC)c2c(c1)[C@H](CO)[C@H](c1cc(OC)c(O)c(OC)c1)O2 2356729514 ONGWUHXCJPXZGX-BTYIYWSLSA-N 418.442 2.733 0 1 HFAF O=C(CSc1cn(CC(=O)N2CCCC2)c2ccccc12)NC[C@H]1CCCO1 6867191 BAONADNHWCHVAR-MRXNPFEDSA-N 401.532 2.651 0 3 HFAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4050550 CKFLXKNXCGNXBN-JTHBVZDNSA-N 421.497 2.916 0 1 HFAF COc1ccc2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)[nH]c2c1 34083169 KDBRQRUZNGTCIF-HNNXBMFYSA-N 405.454 2.732 0 1 HFAF O=C(c1cc(F)cc(F)c1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O 72127005 SKVOUYMNCAOVRH-UHFFFAOYSA-N 406.772 2.778 0 1 HFAF COc1cccc2nc3c(cc12)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3 95561240 YNNUOGCRGJUGPM-UBFVSLLYSA-N 402.494 2.977 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C)C[C@@H]1C 95679407 QIEFXUJKVQCKGY-CKJXQJPGSA-N 417.550 2.861 0 1 HFAF C[C@H]1CN(C(=O)c2nn(-c3ccccc3)c3c2CS(=O)(=O)c2ccccc2-3)CCO1 112939912 KXOSVQNRSPSMLB-HNNXBMFYSA-N 423.494 2.688 0 1 HFAF C[C@]12CC[C@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](O)C[C@@]12O 118932485 IBXGFVOYNLQTCB-PZRRAHDBSA-N 418.530 2.756 0 1 HFAF Cc1nc(/C=C/c2c(-c3ccccn3)nnn2C)sc1C(=O)NC1CCOCC1 149701466 DFGIKMAFZLSMDI-VOTSOKGWSA-N 410.503 2.721 0 1 HFAF C[Si](C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1 170125969 QKLVIEPOQYTQHX-UHFFFAOYSA-N 421.664 2.768 0 1 HFAF O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cc1)c1cc2ccncc2o1 222510583 HVRSBMCJBCVOPS-UHFFFAOYSA-N 400.456 2.711 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1 299882795 QIVMLVVYJCTSOP-HSFSQPPUSA-N 402.535 2.977 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(C)ccnc3[nH]2)C(C)C)cc1 586938204 OVCWYMAHOMTXHQ-QGZVFWFLSA-N 415.519 2.578 0 1 HFAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586962876 ILXUUEOFMIFMAT-LBPRGKRZSA-N 407.521 2.861 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@@]3(C)C=C(c4ccccc4F)NO3)[nH]c12 587158843 YAQIBFFASIWKSG-LJQANCHMSA-N 402.451 2.743 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)N1CCC(C(=O)OC)CC1)CC2=O 587477264 WXZGMRAEHFITTG-JOCHJYFZSA-N 403.475 2.870 0 1 HFAF CC(=O)N[C@H](O)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573575 SWYPFDZZLRYMED-PMOQBDJRSA-N 405.406 2.704 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(N3CCOCC3)nc2)N1 587777241 ZTXHRRLZJIWUDT-GTNSWQLSSA-N 407.287 2.838 0 1 HFAF COC(=O)C[C@H](C(=O)OC)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808658 PAFUABPFKZTWJT-DKRRZFASSA-N 402.260 2.690 0 1 HFAF CC(C)[C@]1(CS(=O)(=O)N(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587843487 ZSTCILNKDDMDHY-ZBEGNZNMSA-N 407.349 2.865 0 1 HFAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2c(Br)ccc(Br)c2[nH]1 587970598 LCAFFVWFZCXRKD-KVSKUHBBSA-N 404.014 2.587 0 1 HFAF CC1(C)[C@H]2CC[C@@]1(C(=O)O)[C@]1(C2=O)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962675852 XASRNWXUISEYLH-CPUMGYLUSA-N 422.481 2.619 0 1 HFAF COc1ccc(OC)c([C@]2(CC3OCCO3)NCCc3c2c(C(C)C)nn3C)c1 962909311 LKYYGJABQALYON-QFIPXVFZSA-N 401.507 2.713 0 1 HFAF C[C@@H](CN1CCOCC1)Nc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 1772630326 QRIMHQWUDXBZIY-JKSUJKDBSA-N 423.521 2.973 0 1 HFAF COCCOc1ccc(-c2nn3c(c2C(N)=O)NCC[C@@H]3c2ccccc2N)cc1 1772637514 BLNXOLSTAMWJTG-GOSISDBHSA-N 407.474 2.661 0 1 HFAF COc1ccc(S(=O)(=O)N2C[C@H](F)[C@H](OCc3nc4ccccc4o3)C2)cc1 2356302348 SLIKTYQWYNDDNQ-MAUKXSAKSA-N 406.435 2.764 0 1 HFAF COc1ccc(CNC(=O)[C@H]2CCC[C@H](NCc3cccnc3)CN(C)C(=O)C2)cc1 2356519448 BTBJNEBJFWORGQ-SFTDATJTSA-N 424.545 2.513 0 1 HFAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]2[C@@H]1C 2356562095 NYENVSTVALLFTQ-NOUULVCXSA-N 401.551 2.662 0 1 HFAF C[C@@H]1CCC[C@H](O)CCCC=Cc2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1 2356822882 GGQQQXLRDPSYCR-TZMCWYRMSA-N 400.449 2.847 0 1 HFAF COc1ccc(C(=O)NCC2CCN(C(=O)C(=O)c3cccs3)CC2)c(OC)c1 199720683 WYQDUHFFLOIPFB-UHFFFAOYSA-N 416.499 2.617 0 3 HFAF O=C(N[C@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2C1)c1cccc(F)c1 12604789 AQZABGIUWANMIX-YOEHRIQHSA-N 401.825 2.834 0 1 HFAF biogenic Cc1nc(-c2ccccc2)nc(N2C[C@H](C)N(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1 13491421 HCJDSVTUXXPLEB-OWCLPIDISA-N 405.506 2.794 0 1 HFAF O=C(COc1ccc2ccc(=O)oc2c1)N[C@H](CSCc1ccccc1)C(=O)O 16032678 OZZCVEAXKDOQHZ-QGZVFWFLSA-N 413.451 2.675 0 1 HFAF biogenic CC(C)NC(=O)N[C@@H]1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2C1 25189049 GSTOVJZDKDNOFY-BXUZGUMPSA-N 414.384 2.592 0 1 HFAF biogenic CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CC[C@@]4(CCN(C)C4)C3)c(F)c21 26380542 SVEHNJWIJXQLJE-HXUWFJFHSA-N 409.408 2.669 0 1 HFAF COC(=O)[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C 28527199 XXGXCBOUHBZNMI-GFCCVEGCSA-N 413.261 2.896 0 1 HFAF CCCN(CCNS(=O)(=O)c1ccc(C)cc1)[C@H]1COc2cccc(OC)c2C1 28763805 DKIWOYFHZPJYPI-GOSISDBHSA-N 418.559 2.998 0 1 HFAF COc1cc2cc(NC(C)=O)c(=O)oc2cc1OCC(=O)Nc1ccc(F)cc1 84672218 TWIKAMYCAZZDDY-UHFFFAOYSA-N 400.362 2.917 0 1 HFAF CC1=Nc2c(c(=O)n(C)c(=O)n2C)[C@H](c2cccnc2)/C1=C(\O)OCc1ccccc1 102834661 IXMXNCMPGCUDDW-YMNYDYPGSA-N 418.453 2.703 0 1 HFAF CC(C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cc[nH]n2)c1 116014014 DFALYQZOEMVVFG-UHFFFAOYSA-N 422.445 2.877 0 1 HFAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)NCCF)[C@@H](c1ccc(I)cc1)C2 135825139 TYMDLSGAYXMOMK-FPCVCCKLSA-N 416.278 2.943 0 1 HFAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@@H]1c1ccccc1OCc1nonc1C 169715871 NBDCIIAGJIYDFO-HKUYNNGSSA-N 413.430 2.751 0 1 HFAF C[C@H](C(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)N1C(=O)CC(C)(C)C1=O 653784906 QJOSAXLUUAJZPZ-GFCCVEGCSA-N 412.317 2.816 0 1 HFAF CN(C)CCCNS(=O)(=O)c1ccc([C@@]2(C)NCCc3cc(Cl)ccc32)cc1 963391301 SGFVOYNLPJZORV-OAQYLSRUSA-N 421.994 2.979 0 1 HFAF C[C@@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(N)cn2)c1F)C1CC1 1772607236 WRJZLGOXOWXTII-APBUJDDRSA-N 404.873 2.992 0 1 HFAF COCCOc1ccc(-c2nnc(-c3ccc4c(c3)C[C@@](N)(CO)CC4)o2)cc1C 1772620363 IVNMDBAKFFQOTB-HSZRJFAPSA-N 409.486 2.916 0 1 HFAF COc1cc2c(cc1OC)[C@H]1[C@@H](CO2)Oc2c(ccc3c2C[C@H]([C@H](C)CO)O3)[C@H]1O 1911585559 RUBMEAUEWZSTAA-FRSJQOEFSA-N 414.454 2.606 0 1 HFAF Clc1ccccc1CN1CCc2nc(N3CCN(c4ncccn4)CC3)ncc2C1 21040016 LYOCQDWHVBGSND-UHFFFAOYSA-N 421.936 2.805 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)[C@H]1CCc2ccccc2O1 26989231 TWIQYZOINONAFU-HOBUHKMESA-N 416.514 2.856 0 1 HFAF N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1ccc(C(F)(F)F)cc1 28820795 PBIJFKVXMQJXSJ-GFCCVEGCSA-N 421.345 2.618 0 1 HFAF COc1ccc2cc(-c3nn(-c4ccc(S(N)(=O)=O)cc4)cc3CO)ccc2c1 95588881 RDNRSNVCVXUCII-UHFFFAOYSA-N 409.467 2.841 0 1 HFAF CCN(C(=O)CN1CCN(c2ccc(F)cn2)CC1)c1nc2c(s1)CCCC2 96258499 YFKBDPYOEYCPFX-UHFFFAOYSA-N 403.527 2.731 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)OC2 96937328 KGOFUHNHMOROMR-VQANOXKBSA-N 419.474 2.874 0 1 HFAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1=C[C@@H]2CCC[C@@H]2N1 101280769 LLLZMXAUGGNSJN-MDKPJZGXSA-N 419.481 2.707 0 1 HFAF CCc1ncn(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)nc4)C3=C2)n1 149264866 TYNJJSYEYSSCMU-UHFFFAOYSA-N 402.433 2.728 0 1 HFAF COCCCn1cc(Cl)c2cnc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 204352933 SVDOVHHPIHAJKQ-VBKZILBWSA-N 420.941 2.767 0 1 HFAF COc1cnccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220260014 DYFABLQXRYQFMC-UHFFFAOYSA-N 404.473 2.878 0 1 HFAF CC(C)C[C@H](O)CNC(=O)c1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 261166297 RZAPNTDIWAPXSQ-ZBFHGGJFSA-N 424.505 2.977 0 1 HFAF CCCCCCNC(=O)CC(=O)N[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 299804776 VWZYGNQGQIOGPD-PPOYVHQQSA-N 408.539 2.936 0 1 HFAF CN(Cc1ccc(OC[C@@H](O)CN(C)Cc2ccccc2)cc1)Cc1nccn1C 13636704 BEAKDGWGIAEJMN-QFIPXVFZSA-N 408.546 2.924 0 3 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 4546332 QIVMLVVYJCTSOP-RKRPEQETSA-N 402.535 2.977 0 1 HFAF COc1cc(CN2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1 12131190 RQPHMCUSBWAMFX-GOSISDBHSA-N 413.522 2.759 0 1 HFAF CNC(=O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21 13601431 QXQREISLOKCMJQ-OAHLLOKOSA-N 419.250 2.991 0 1 HFAF COc1cccc(N2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)c1 13813910 VUPLWNSHTPTZLS-UHFFFAOYSA-N 419.909 2.918 0 1 HFAF O=C(Nc1ccccc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 38567993 PSNAGDYUZGSURB-UHFFFAOYSA-N 401.488 2.732 0 1 HFAF O=c1[nH]c2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4F)cc3)c2[nH]1 40938997 ZQMBJUDBKRWPSX-UHFFFAOYSA-N 400.391 2.983 0 1 HFAF COc1cccc(CNC(=O)CNC(=O)c2coc(-c3ccc(C)cc3)n2)c1OC 82071935 XPGZWZNIQVDXGT-UHFFFAOYSA-N 409.442 2.713 0 1 HFAF O=C(c1csc(Nc2ccccc2)n1)N1CCC[C@@H](C(=O)N2CCCNCC2)C1 82081479 XXZFMOJEEJZKLS-MRXNPFEDSA-N 413.547 2.561 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95679404 QIEFXUJKVQCKGY-GCKMJXCFSA-N 417.550 2.861 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95701399 UWAPHDQQEUDISK-OISPLBAZSA-N 415.534 2.593 0 1 HFAF COc1ccc(C[C@@H]2CCc3cnnn3COC[C@H](c3ccccc3)NC2=O)cc1 95898420 RPEPJDZJYGGDNL-SIKLNZKXSA-N 406.486 2.923 0 1 HFAF COc1ccc(-c2ccc(=O)n(CCN3CCN(c4ccc(F)cc4)CC3)n2)cc1 98085573 UDDGDIPXSVKPAG-UHFFFAOYSA-N 408.477 2.880 0 1 HFAF CCn1c(=O)/c(=C2\Sc3c(Cl)cccc3N2C)s/c1=C\c1cccc[n+]1C 103247374 HMSPGOQXXXSXPG-CZIZESTLSA-N 416.979 2.544 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)NCc2ncco2)n2c1COCC2)c1ccccc1 143918040 YPGNJOQITNMKEM-QGZVFWFLSA-N 408.458 2.817 0 1 HFAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O)Oc1ccc(Br)cc1 169294016 YXLOWKBVOAIKOB-QHNADIDASA-N 416.271 2.798 0 1 HFAF CN(C)[C@@H]1CCN(c2cc(-c3n[nH]c4cc(F)c(-c5cnn(C)c5)cc34)ncn2)C1 225573694 IPCMPMKYALWUCH-CQSZACIVSA-N 406.469 2.700 0 1 HFAF C[C@@H]1C[C@H]2OC(=O)O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 253651175 MJORKQDCKOHCTH-TURNYIBQSA-N 408.790 2.828 0 1 HFAF CCS(=O)(=O)c1ccc2nc(CNS(=O)(=O)/C=C\c3ccc(C)cc3)[nH]c2c1 586941976 YXMPPAZIEOUSFT-KHPPLWFESA-N 419.528 2.755 0 1 HFAF O=S(=O)(NCCc1nc2nc(Cl)c[nH]c-2n1)c1c(Cl)cccc1Cl 586943067 NUDCSEYWESALIQ-UHFFFAOYSA-N 406.682 2.786 0 1 HFAF CCc1ccc2[nH]c(-c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)nc2c1 586957335 YYQAIHXCQHFJDG-UHFFFAOYSA-N 412.515 2.645 0 1 HFAF NS(=O)(=O)c1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1 587003211 QZGPHHCTLUQOQV-UHFFFAOYSA-N 420.292 2.565 0 1 HFAF O=C(c1ccc2nc([C@H]3Cc4ccccc4S3)[nH]c2c1)N1CCN(CCO)CC1 587038531 ACDQXIFEDJNFDN-HXUWFJFHSA-N 408.527 2.703 0 1 HFAF Nc1nc([C@@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cs1 587379685 ZNTWBHFIVBSXBK-DNVCBOLYSA-N 400.387 2.909 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H]2[C@@H](C(=O)O)[C@H]3C(=O)O)N1 587824464 BUGLXIRKDXBWGC-OZCOBOIWSA-N 412.255 2.759 0 1 HFAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[C@H]1OC[C@@H]([C@H]3OC(=O)C(O)=C3O)O1)O2 1857596650 PTIOABLBCSZMQN-JHUWSKFTSA-N 406.431 2.786 0 1 HFAF Cc1c2c(N)c(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2nn1C 1911572514 ZDIJNVADPIDMHN-UHFFFAOYSA-N 405.289 2.784 0 1 HFAF Cc1nc(-c2ccccc2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CCC(=O)O)n1 2356537899 KLNDUPPCQNTPLH-GBESFXJTSA-N 408.502 2.611 0 1 HFAF COc1ccc2c3c1O[C@@H]1[C@@H](OC(=O)c4cccnc4)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 2356673933 RYBGRHAWFUVMST-SIZDMZPNSA-N 404.466 2.761 0 1 HFAF COc1ccc([C@H]2OC[C@@H]([C@@H](CO)c3ccc(OC)c(OC)c3)[C@@H]2CO)cc1OC 2356674781 UTAPGNJNRTZWOG-DWKCODDLSA-N 418.486 2.793 0 1 HFAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@H]([C@](C)(O)C1CCNCC1)O3 2356709232 UFLAFJMUIQOVFQ-AUSIDOKSSA-N 415.486 2.602 0 1 HFAF C[C@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCN21 2356740535 PJDSVYAADDKKCK-JTHBVZDNSA-N 412.509 2.611 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3[C@H](C(=O)OC)Cc4c([nH]c5ccccc45)[C@H]3C[C@@H]12 2356761069 GOIRIOFZEXZEAF-GDOLHHRKSA-N 410.470 2.720 0 1 HFAF O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1 4238918 DCDYYVFLCVBQSU-UHFFFAOYSA-N 413.481 2.933 0 1 HFAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)CC1 5850920 RQVJTIGWQWYIOE-UHFFFAOYSA-N 417.387 2.858 0 1 HFAF COc1ccccc1N1CCN(CCNc2cc(-c3ccccc3)nn(C)c2=O)CC1 13863383 CYGUSDVXGIEDMH-UHFFFAOYSA-N 419.529 2.690 0 1 HFAF NCCCC[C@@H]1C(=O)N([C@H](CC2CCCCC2)C(N)=O)C(=O)N1Cc1ccccc1 26383600 WONNYOYOWDKTLZ-WOJBJXKFSA-N 414.550 2.773 0 1 HFAF CCOC(=O)C1=C(N)Oc2ccc(-c3ccccc3)cc2[C@H]1CC(=O)N1CCOCC1 43061542 QJQDHZUHBQXKDT-LJQANCHMSA-N 422.481 2.812 0 1 HFAF CC[C@H]1C(=O)c2[nH]ncc2[C@@H](CC)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1 49037087 KTCZUFKYOCWWRZ-NEPJUHHUSA-N 402.398 2.940 0 1 HFAF O=C(c1coc(-c2ccc3c(c2)OCO3)n1)N1CCC[C@@H](C(=O)N2CCCCC2)C1 82081361 ORQBXKMHYNIPFP-MRXNPFEDSA-N 411.458 2.935 0 1 HFAF c1ccc(-c2nnc(-c3ccccn3)nc2N2CCC(N3CCOCC3)CC2)cc1 95564675 LSHZORMYXGMTAK-UHFFFAOYSA-N 402.502 2.902 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95692903 IMTXHMNNEPVREU-ZOCZFRKYSA-N 417.550 2.861 0 1 HFAF CN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCCCC1)[C@@H]2CO 95880152 OQCCUIMMIVPRNJ-LGKPFJOYSA-N 421.541 2.558 0 1 HFAF CO[C@@]12C=C[C@@]3(C[C@@H]1N=S)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 103081794 LZRHWAQCBXZYIF-RMWLGASRSA-N 410.539 2.876 0 1 HFAF Cc1nc2cccnc2n2c(-c3cc(O[C@H]4COCC[C@@H]4O)ccc3Cl)nnc12 145737306 BAZNAGLQESOABE-IRXDYDNUSA-N 411.849 2.830 0 1 HFAF O=S(=O)(NCC1CC1)c1ccc(N[C@@H]2CN3CCC2CC3)cc1C(F)(F)F 146034952 FQXWTIPTBMKIOQ-MRXNPFEDSA-N 403.470 2.900 0 1 HFAF COc1ccc2c(c1)O[C@]13CCN(C)C[C@@H]1[C@@H]2[C@@H](C(=O)c1ccc(F)cc1)C(=O)N3 150338621 OCELDCZZMPZZKW-OYWYANMWSA-N 410.445 2.587 0 1 HFAF CC[C@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C\c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2O 238783837 ZPRKRBDMVCYLBR-NTJQTFPYSA-N 418.486 2.529 0 1 HFAF C/C=C(/C)C(=O)O[C@H]1CC[C@@](C)([C@H]2CC[C@@]3(C)O[C@H]3C2=O)O[C@@]1(C)COC(C)=O 238789757 YNWMJCUBUPIGGR-GGGBDXKGSA-N 408.491 2.892 0 1 HFAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)c2ccc(N)cc2)CC(=O)O1 253642266 VCLOPZLUZIRWJP-PRBUFFLDSA-N 421.559 2.555 0 1 HFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3cc(F)ccc32)CC1 261093255 DWVOAFNEYSUISW-RZDIXWSQSA-N 409.527 2.783 0 1 HFAF Cc1cc(F)c2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc2c1 587186456 XBCMTJVJTWZFGT-UHFFFAOYSA-N 400.151 2.558 0 1 HFAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587396406 RNAHFVISDDOBBN-YEJXKQKISA-N 404.463 2.711 0 1 HFAF CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435694 IFSOYIQBPYGCEK-IECBHUPTSA-N 407.466 2.877 0 1 HFAF Cc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)cn3)no2)cc(CC(C)C)n1 653766250 ABZDAEIKVWOCAQ-HNNXBMFYSA-N 410.434 2.583 0 1 HFAF COCCNc1n[nH]c2cc(NC(=O)N[C@H](COC)c3ccc(F)cc3)ncc12 1772615859 WGELYFZQAYOGIG-MRXNPFEDSA-N 402.430 2.665 0 1 HFAF COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3cc(C)cc(C)c3)CC2)cc1 1857759752 OBGIBXURFSQVEO-QFIPXVFZSA-N 412.530 2.581 0 1 HFAF O=C(Nc1ccccc1)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2cccc(O)c2)nn1 2356536041 NQVJOGBLLJNNMF-LRQRDZAKSA-N 403.486 3.000 0 1 HFAF CN1[C@H]2CCN(C3CCCCC3)[C@H]2C(=O)NC[C@H]1CCC(=O)N1CCc2ccccc21 2356848341 PDTSCEXZWQQWMW-JCTONOIOSA-N 424.589 2.562 0 1 HFAF CN(C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1)C1CCCCC1 12050341 HHBZFMLUMDNZSN-UHFFFAOYSA-N 423.579 2.741 0 3 HFAF C[C@@H]1Nc2nc(N(C)C)[nH]c(=O)c2N(C(=O)C2=CN(Cc3ccccc3)CCC2)[C@@H]1C 5127651 HMPXAHGQLWEYCV-JKSUJKDBSA-N 422.533 2.551 0 1 HFAF CCCn1c(=O)c2[nH]c(-c3ccc(OCOC(=O)CC)cc3)nc2n(CCC)c1=O 26258552 BFBUSULVPOYYGY-UHFFFAOYSA-N 414.462 2.663 0 1 HFAF COc1ccc2c(S(=O)(=O)[C@H]3SC(=O)NC3=O)cccc2c1C(F)(F)F 29215346 GPNNDBKSLOQGHK-CYBMUJFWSA-N 405.375 2.950 0 1 HFAF CCOC(=O)CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)CCc2ccccc21 29406525 CCYBSXGLUQIQOB-GOSISDBHSA-N 405.454 2.809 0 1 HFAF COc1cccc2c1[C@@H](CN1CCC3(CC1)C(=O)NCN3c1ccccc1)CCO2 36248132 WVZTWBKXINSVHU-GOSISDBHSA-N 407.514 2.990 0 1 HFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95903990 WRAKJSABWJIGSR-OKZBNKHCSA-N 409.914 2.676 0 1 HFAF CCn1c(=O)/c(=C2\Sc3ccc(F)cc3N2C)s/c1=C\c1cccc[n+]1CC 103247353 DXMFOOBAVOJFSX-XUTLUUPISA-N 414.551 2.513 0 1 HFAF COc1ccc(Nc2ncc(CN3CCSCC3)cc2-c2nc(C)nc(N)n2)cn1 113155517 OOJJJGSJAPBJDY-UHFFFAOYSA-N 424.534 2.520 0 1 HFAF C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@]2(COC(C)=O)C(=O)OC 238733105 MOXXGTUIAARIFB-MBPOKQKMSA-N 424.497 2.896 0 1 HFAF CN([C@@H]1CCC2=C(C1)[C@@H]1C=CC=C[C@H]1N2CC(=O)O)S(=O)(=O)c1ccc(F)cc1 253673159 DQHOYVVIVFHEBF-HHXXYDBFSA-N 418.490 2.764 0 1 HFAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3nc(Br)c[nH]c-3n2)c1 586929839 BHDDCEKVWAPYJB-UHFFFAOYSA-N 410.297 2.765 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587774063 LDHVEOSFZAMPAH-WYRIXSBYSA-N 421.266 2.893 0 1 HFAF O=C(O)COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc1 962706868 JTESRVRDUJZXAA-DOTOQJQBSA-N 413.323 2.996 0 1 HFAF COc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1cc(C(N)=O)c(O)nc1C3 1772578308 HNGUFTHLDAQRHV-JWQCQUIFSA-N 419.525 2.590 0 1 HFAF CC(C)CCC[C@H](C)CCNc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 1857601130 SGBVGJFUZWNMFP-HNNXBMFYSA-O 423.407 2.920 0 1 HFAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CCCC(=O)O)n1 2356850443 PPXUSQLRWKIKLZ-YESZJQIVSA-N 412.490 2.594 0 1 HFAF O=C(Nc1ccc(F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 5068303 OGSVRTISLOJHDT-AWEZNQCLSA-N 406.464 2.622 0 3 HFAF C[C@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)Cc1ccccc1Cl 61926948 GEPWAUCMHAVFQH-HXUWFJFHSA-N 420.918 2.520 0 3 HFAF CCN1C(=O)[C@@H](c2nnnn2-c2c(C)cccc2C)N(CCc2ccccc2)C1=O 206054288 UGTHYTFHECNYDR-LJQANCHMSA-N 404.474 2.847 0 3 HFAF O=S(=O)(C1=C(Cl)N[C@@H]2SC=CN12)c1cn([C@@H]2CCCNC2)c2ncccc12 55646906 AMYAFRNDXPYXNZ-DIFFPNOSSA-N 423.951 2.507 0 1 HFAF COc1ccc(Cn2c3ncnc4c(ncn4Cc4ccc(F)cc4)c-3nc2=O)cc1 95581629 ZJDPGXGBKXOYGY-UHFFFAOYSA-N 416.416 2.732 0 1 HFAF CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc(OC)cc(OC)c2)ON1C 95589335 ZFYRWPKRCUPJMZ-HZPDHXFCSA-N 402.384 2.870 0 1 HFAF COCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1Cl 95894415 AEEJMBHHJKRYCZ-HBFSDRIKSA-N 415.877 2.694 0 1 HFAF COc1ccccc1N1CCN(CCN2C(=O)C[C@@H](c3ccccc3C)C2=O)CC1 102225386 RYIXYFJTMSAAED-FQEVSTJZSA-N 407.514 2.668 0 1 HFAF Cc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)nn3)cnc2c1 114078122 GKNSRNKGBOLEPP-UHFFFAOYSA-N 401.474 2.707 0 1 HFAF NCCNc1nc(-c2ccncc2)nc2sc3c(c12)CCN(C(=O)C1CCC1)C3 223689899 GGMSBZICWYEOFR-UHFFFAOYSA-N 408.531 2.809 0 1 HFAF C/C=C(\C)C(=O)O[C@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 238763407 IQTUMZPQDFIKPO-RARZNRSVSA-N 404.459 2.937 0 1 HFAF Cc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2ccnn2)cc1)C3 299860915 JXUHWRAICGRTPX-JOCHJYFZSA-N 402.458 2.606 0 1 HFAF O=S(=O)(c1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1)N1CCOCC1 586889297 MEAMKRQZBJFWAJ-GCJKJVERSA-N 409.511 2.955 0 1 HFAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc21)c1ccccc1 2356297956 FYTRNYKTXLVSQS-HKBOAZHASA-N 411.571 2.738 0 1 HFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C[C@@H](O)[C@H](O)CCC1 2356728686 SCJLXYAZSYMPRD-KDBKARJASA-N 419.562 2.883 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)Cc1ccccc1Cl 61895822 RAILPJWOPCYWOT-LJQANCHMSA-N 424.881 2.518 0 3 HFAF COc1ccc(-n2nnnc2[C@@](C)(CCCCC(=O)O)NCC(F)(F)F)cc1 205857598 SITCEPRCXKOCBJ-MRXNPFEDSA-N 401.389 2.683 0 3 HFAF COCC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1 28357856 MGSKCMAFXTVVHJ-GSHUGGBRSA-N 414.527 2.743 0 1 HFAF CN(CCc1ccccn1)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1 30878651 QHNXBUKFMBDZSS-VABKMULXSA-N 411.546 2.513 0 1 HFAF biogenic Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO[P@]2(=O)OCc3ccccc3O2)O1 58496554 ASXUEYAMRMNCLY-MVRGWPEXSA-N 403.335 2.820 0 1 HFAF O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4COCC5)CC3)cc21 64541035 FEPNYAFFRMEINW-UHFFFAOYSA-N 407.514 2.594 0 1 HFAF COc1cccc(NC(=O)N2CC3(C2)[C@H](c2ccccc2)[C@@H](CO)N3C(=O)C2CC2)c1 95795536 KLAIXVDEDYYJPI-NHCUHLMSSA-N 421.497 2.678 0 1 HFAF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@H]2C1 95875558 AKLAJPCDHQSIQH-YPAWHYETSA-N 404.576 2.828 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CCCC2)[C@@H](C(=O)NCCC)[C@@H]1CO 100141492 CKTAPHPTFBJNFO-QWORCUKCSA-N 413.562 2.561 0 1 HFAF COc1cccc(-c2nc3c(N4CCN(C)CC4)nc(C)nc3n2C2CCOCC2)c1 103243431 RTTQBWZFGGYZBM-UHFFFAOYSA-N 422.533 2.914 0 1 HFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccccc2OC)[C@H]1NC(C)=O 213848581 QOLCCLLGNLIAMB-CEWLAPEOSA-N 404.507 2.647 0 1 HFAF Cn1cc(NC(=O)c2cnn3ccc(=NC4CCCCC4)[nH]c23)c(C(F)(F)F)n1 473107751 KJRJNZMCKDISMS-UHFFFAOYSA-N 407.400 2.900 0 1 HFAF O=C(Nc1nc(Cc2nc3ccc(-n4cnnn4)cc3[nH]2)cs1)c1cccc(O)c1 587019066 FHNDONCGHOQGFR-UHFFFAOYSA-N 418.442 2.544 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c12 587174189 NTSGFAJWGCIFFD-LJQANCHMSA-N 403.435 2.581 0 1 HFAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1ccc(Br)cc1O)[C@@H](C2)C3=O 587413344 MWKXXFHRDCYNCI-KPZWWZAWSA-N 405.200 2.891 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C=C(CN1CCCC1)OCC2=O 587595596 PDWJHDIHMQAGOK-NFBKMPQASA-N 407.422 2.672 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)N2C 587765720 DUHXYXLABPXRGY-UKSDCPCJSA-N 411.315 2.973 0 1 HFAF CCC(=O)Nc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ccccn1 653671935 OTAISBBQPURIHL-UHFFFAOYSA-N 403.398 2.829 0 1 HFAF OCCN(CCO)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 653676819 JBHHBHBGRLHECI-UHFFFAOYSA-N 412.559 2.861 0 1 HFAF Cc1c(O)ccc2c1[C@@](CC1OCCO1)(c1c(F)cccc1F)N[C@H](C(=O)O)C2 963487793 DJLJKBKMIMCKEH-BTYIYWSLSA-N 405.397 2.584 0 1 HFAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)O)C2 1857765339 OCLRKZUVGKOYNY-FQEVSTJZSA-N 417.458 2.506 0 1 HFAF CC(C)(C)c1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NCc2ccc(F)c(F)c2)n1 2356322475 JMLWQPYHUFXZIA-LNKGRISISA-N 405.489 2.743 0 1 HFAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCCC2)cc1 2356609739 LROULWDLXQTYTM-DBXWQHBBSA-N 401.624 2.845 0 1 HFAF O=C(O)CCCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21 5026261 AWYXXQVWOOKQND-UHFFFAOYSA-N 414.483 2.582 0 3 HFAF COc1cccc(OCc2cc(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)no2)c1 15936464 RKWKJHQNRHQGLC-CVEARBPZSA-N 421.453 2.683 0 3 HFAF COC(=O)C(C(=O)OC)c1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C 95567847 HSVWUQQMRDMHLR-UHFFFAOYSA-N 405.472 2.842 0 3 HFAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCN2CCOCC2)c1 4049395 GOXNIVKJFKLWSJ-FYYLOGMGSA-N 423.513 2.626 0 1 HFAF CC(C)CC(=O)[C@@H]1CCCN(C(=O)[C@H]2CC(Cc3ccc4c(c3)OCO4)=NO2)C1 11840671 PLOIDCYSIKCPMZ-IIBYNOLFSA-N 400.475 2.957 0 1 HFAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4oc(C(C)=O)cc4c3O[C@H]1CO2 13434430 FWTDRWPXOUFZKQ-SIKLNZKXSA-N 410.378 2.877 0 1 HFAF biogenic CC1(C)S[C@H]2[C@@H](NC(=O)N/C=C/c3cccc4ccccc34)C(=O)N2[C@H]1C(=O)O 28250528 QQSAOHSLINKFKJ-YEBYZSNHSA-N 411.483 2.625 0 1 HFAF COc1ccc(N(Cc2nc(-c3ccccc3)no2)S(=O)(=O)c2ccccn2)cn1 40865875 WXFWOXXIDMYSCM-UHFFFAOYSA-N 423.454 2.931 0 1 HFAF CN(C)CC(=O)Nc1ccc(Nc2nccc(NC[C@@H](O)c3ccccc3)n2)cc1 45167515 BLJQCFZAIUZRLG-LJQANCHMSA-N 406.490 2.866 0 1 HFAF CN[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@@H](O)CNC(C)C)ccc4[C@H]3CC[C@]12C 66065860 INDSVYOREPTGPP-PWAARDBUSA-N 416.606 2.839 0 1 HFAF CCCCNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101003401 MCLUPHLCWVFERX-UHFFFAOYSA-N 412.471 2.612 0 1 HFAF CC(=O)NC12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)[C@@H](C3)C2 101371125 KQHQICQDJAXTIW-CWCTUBTMSA-N 421.538 2.805 0 1 HFAF COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)cc4)C3)o2)cc1 113568360 GBVYBJDKBXZTCJ-UHFFFAOYSA-N 408.458 2.710 0 1 HFAF Cc1cccc(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)c1 169352067 NYRDAOIKGSCMQF-UHFFFAOYSA-N 414.531 2.627 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)cc1 586934887 BWUNZWNGTROFKJ-LJQANCHMSA-N 400.504 2.875 0 1 HFAF COC(=O)[C@H]1C[C@@]2(C[C@H]1C(=O)OC)N[C@H](C)Cc1ccc(F)c(Br)c12 587809511 ROIKBLYXMKXPKJ-XASULETOSA-N 414.271 2.690 0 1 HFAF NC(=O)CC[C@@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962909420 XHQKLPORFZGJCR-LPHOPBHVSA-N 421.266 2.696 0 1 HFAF Cn1cc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)cn1 1857561845 ZOUZSCAGUSQIPB-UHFFFAOYSA-N 420.878 2.694 0 1 HFAF CCOC(=O)c1ccc(-n2c(N(C)[C@@H]3CCN(C)C3)nc3c(F)cccc3c2=O)cc1 1857574397 ZDUAXBRYIMGFRP-QGZVFWFLSA-N 424.476 2.842 0 1 HFAF Cc1c(C(=O)N2CCC3(CC2)CC(F)(F)C3)cnn1-c1nc(O)c2c(n1)CCC2 1857610020 ZUNGJTSGXYEPHG-UHFFFAOYSA-N 403.433 2.817 0 1 HFAF CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21 1911584015 CAIZEMRPVOVGGT-UHFFFAOYSA-N 424.486 2.950 0 1 HFAF CC(=O)O[C@]12CCC(C(=O)O)=CC[C@@]13CC[C@H]2[C@](C)(C=CC=C(C)C(=O)O)OC3=O 2356698517 ZPSQWDVEMDWXPJ-KPQYALRZSA-N 418.442 2.782 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)CC1CCCCC1 61927248 JPMRRBZXCIXWJZ-LJQANCHMSA-N 414.474 2.731 0 3 HFAF C[C@H]1COc2c(N3CCN(c4ccccn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 3962373 DAWSJTKBAXUVRR-ZDUSSCGKSA-N 424.432 2.514 0 1 HFAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCO)cc1 4041397 HBOMAZHZYVJDQV-MJGOQNOKSA-N 405.857 2.745 0 1 HFAF Cc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccc(F)cc3)[C@@H]4C2=O)cc1 4576228 LMPNRSPIMFUXTJ-JCUDRXCFSA-N 406.457 2.733 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1O)C[C@H](O)C(C)(C)O2 14658528 QVZMXQYIIGURQW-INIZCTEOSA-N 400.383 2.660 0 1 HFAF biogenic CCCn1cc(C(N)=O)c(Nc2ccc(I)cc2F)cc1=O 28821861 RZANYPMIIMRZPZ-UHFFFAOYSA-N 415.206 2.845 0 1 HFAF CS(=O)(=O)c1ccc([C@@H](C[C@H]2CC[C@@H](O)C2)C(=O)Nc2cnccn2)cc1Cl 38653366 VBTKTLBFIDYEIU-NWANDNLSSA-N 423.922 2.807 0 1 HFAF O=C(O)c1cccc(-c2cccn([C@@H](CN3CC[C@H](O)C3)c3ccccc3)c2=O)c1 40466334 RRCYPFGGVWNPLO-UNMCSNQZSA-N 404.466 2.870 0 1 HFAF Cc1cc(-c2cc[nH]n2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 43025317 MCHJMDZAURBHBW-QGZVFWFLSA-N 416.481 2.941 0 1 HFAF Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(CCO)c4)cc2OCC3)n(C(C)C)n1 68267050 FSGDNSSAEHNEAS-UHFFFAOYSA-N 419.489 2.946 0 1 HFAF Cn1cc(Cl)c(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)n1 95605312 YAOLSFUTRVAXLB-OAHLLOKOSA-N 401.776 2.660 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)NC[C@H]1C 95688388 OTDLGAQSEPTCMV-STXHMFSFSA-N 403.523 2.519 0 1 HFAF O=C(C1CCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95797360 LKCDYCQBCWISJY-MQSCRBSSSA-N 408.473 2.790 0 1 HFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cc2cn(C)c3ccccc23)CC1 101500641 FDIQMNRESUDNNL-MAEOIBBWSA-N 405.564 2.724 0 1 HFAF COc1cc(C(=O)NCC(=O)N2CCN(c3cccc(C)c3)CC2)nc2ccccc12 140086377 GOUZAYCGHPMSHR-UHFFFAOYSA-N 418.497 2.630 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(C(=O)N(C)C)cc2[nH]1 586965271 MGGATNZBYCWSFW-UHFFFAOYSA-N 424.534 2.722 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CN(C(=O)OC(C)(C)C)C/C1=C\N(C)C)[C@@H](C2)C3=O 587440317 YKHWFEWDTOJZDC-FJFPDUDVSA-N 400.475 2.878 0 1 HFAF COc1cc2ncn(C[C@@H](O)c3ccc(Br)cc3)c(=O)c2cc1OC 653711448 IWFVKUUYWUNYSE-OAHLLOKOSA-N 405.248 2.910 0 1 HFAF CN1CCN(c2ccc(NC(=O)c3c(Nc4ccccn4)ccnc3O)cc2)CC1 653723532 LDIRICACJZEUNH-UHFFFAOYSA-N 404.474 2.930 0 1 HFAF COc1cccc2c3c(cnc12)CCN[C@]31CCCc2c1nn(-c1ccccc1)[n+]2[O-] 963049978 XKPLZIPFQDGLGC-XMMPIXPASA-N 413.481 2.788 0 1 HFAF CC(=O)N1CCN(C(=O)C2(NC(=N)Nc3ccc(Cl)cc3)CCCCC2)CC1 1857616779 IKYQZCFHBRXCIV-UHFFFAOYSA-N 405.930 2.670 0 1 HFAF O=C(CSc1ncnc2c(C3CC3)c(Cl)sc12)N1CCn2cnnc2C1 1911572653 DHMLSFBRADUDIF-UHFFFAOYSA-N 406.924 2.948 0 1 HFAF COc1ccc(S(=O)(=O)N2C[C@H](F)[C@@H](OCc3nc4ccccc4o3)C2)cc1 2356302349 SLIKTYQWYNDDNQ-YJBOKZPZSA-N 406.435 2.764 0 1 HFAF Cc1nc2ccc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc43)cc2s1 4034878 CUJMWXPHVBFGQV-UHFFFAOYSA-N 401.513 2.815 0 3 HFAF CCOC(=O)CN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(=O)OC)=C1C 13816542 KVMKCFQDRWOISL-HNNXBMFYSA-N 411.252 2.526 0 3 HFAF O=C(NCCN1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1cccc(F)c1)C2=O 28884696 PQAMMVPYIXCZOC-UHFFFAOYSA-N 409.461 2.838 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnco2)cc1 43062321 IJQXJBBFUJLSDX-MRXNPFEDSA-N 403.438 2.897 0 1 HFAF O=C(c1ccccc1F)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2CC1CCOCC1 95668277 RTOWJNXRYKRSFZ-XZOQPEGZSA-N 424.516 2.907 0 1 HFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C)O3)cc1 95716835 DRYIZASVXTYFJQ-VWKPWSFCSA-N 413.518 2.539 0 1 HFAF CO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@H]3CC[C@@](C)(OC(C)=O)[C@@H]4[C@H]3[C@@H]2O[C@@H]4C[C@@]1(C)O 169292948 BFRZTCFDEPTFFN-PFBRDAGZSA-N 424.534 2.620 0 1 HFAF O=c1n(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2n1CCC2 169714908 XQXOHKXFRRASHC-UHFFFAOYSA-N 410.440 2.533 0 1 HFAF COc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2c(n1)C(=O)NCC2 219012713 MECBMEZFWLHAFN-UHFFFAOYSA-N 400.442 2.722 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Cl)c(C)c3[nH]2)[C@@H](C)O)cc1 586936767 KFJQOSLQZNFTCJ-PIGZYNQJSA-N 409.895 2.934 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CN(C(=O)OC(C)(C)C)C/C1=C\N(C)C)[C@@H](C2)C3=O 587440325 YKHWFEWDTOJZDC-SGTXADIZSA-N 400.475 2.878 0 1 HFAF Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CC[C@H](O)C3)nc21 653797824 LMGJIECDPADVSW-NSHDSACASA-N 407.257 2.999 0 1 HFAF CO[C@H]1O[C@@H](OC)[C@H](O)[C@@]1(O)CC[C@@]1(C)[C@@H]2CCC=C(C(=O)O)[C@@]2(C)CC[C@H]1C 2356836934 LFDGVXMYDNOXFJ-WFDMHLCVSA-N 412.523 2.697 0 1 HFAF O=c1cc(N2CCN(c3ccccc3Cl)CC2)[nH]c(=O)n1Cc1ccc(F)cc1 4033634 CBWXPRLZOGUFJU-UHFFFAOYSA-N 414.868 2.704 0 3 HFAF Cn1ccnc1SCCNC(=O)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 12194302 AXWIIGBBPFBLBK-OAHLLOKOSA-N 406.939 2.721 0 3 HFAF C[C@@H]1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccccc2)C1=O 36382429 CLUHBPCFLLKVFA-KRWDZBQOSA-N 415.501 2.545 0 3 HFAF CCCC(C)(C)C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccccc1Cl 61926351 BCMQSJIXSLROTA-SFHVURJKSA-N 400.928 2.962 0 3 HFAF CC[C@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1 61959651 QCTJNGPRMDHGCZ-BGJVIVIXSA-N 416.543 2.871 0 3 HFAF N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 13455393 OSAJXCHDZBNJAK-IMJJTQAJSA-N 408.285 2.990 0 1 HFAF COc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@](C)(O)C(F)(F)F)cc2)cc1 13760161 LNUKHBDRUABSFD-INIZCTEOSA-N 403.378 2.780 0 1 HFAF CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1 26270803 IQHWFMFCBUDMAF-FZKCQIBNSA-N 412.556 2.901 0 1 HFAF COc1ccc(N2CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCOCC1 28528454 FDRKHYTUOYAXAY-UHFFFAOYSA-N 415.465 2.992 0 1 HFAF NS(=O)(=O)c1cc(C(=O)O)cc(OCc2ccccc2)c1C(=O)c1ccccc1 39222844 HAMFYDGMDONLMO-UHFFFAOYSA-N 411.435 2.842 0 1 HFAF CCN[C@H](C)[C@@H]1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 40466697 ZZMSEZKNADCUDR-VXGBXAGGSA-N 402.470 2.580 0 1 HFAF COc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2cc3ccccc3o2)CC1 66151566 JCJRRQWOAHHCRM-IBGZPJMESA-N 423.513 2.744 0 1 HFAF Cc1cc(NS(=O)(=O)c2cc3c(cc2N[C@@H](C)CO)NC(=O)CC3)ccc1F 73169969 SLPTYIRATHEPAX-LBPRGKRZSA-N 407.467 2.612 0 1 HFAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@H]2c2cccnc2)c1 103191269 NDBDUPYLUQKERC-INIZCTEOSA-N 408.277 2.772 0 1 HFAF CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 169697013 BUNARIUEVNWERA-CALCHBBNSA-N 422.620 2.916 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)c(OCC(N)=O)c(OC)c1)[C@@H](C2)C3=O 587422453 PRLGBJFWKUJAJS-HXPMCKFVSA-N 403.818 2.710 0 1 HFAF NC(=O)C[C@]1(C(=O)O)CCCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587575834 DQFCDOJYWTVQBY-HSQYWUDLSA-N 411.410 2.613 0 1 HFAF COC(=O)C[C@H](C(=O)OC)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587808662 PAFUABPFKZTWJT-OGTWGDGJSA-N 402.260 2.690 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC[C@H](F)C3)n2)cc1C(F)(F)F 653680476 XLPCQSWKFGJOLL-AVGNSLFASA-N 424.402 2.665 0 1 HFAF CN(C)CCNC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 653780496 PWPSUNKGGFFISO-UHFFFAOYSA-N 418.085 2.609 0 1 HFAF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]2[C@]1(C)OC(C)=O 1911570781 VLYRSZRHGKABOD-YPRCACDWSA-N 406.475 2.958 0 1 HFAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)[C@H](C(C)=O)CC(=O)[C@]32O)C1 2356686490 HXPSOKKZZYEHHD-RIDYWTDLSA-N 402.487 2.559 0 1 HFAF CC(=O)[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)C(=O)c1cccs1 205860046 OZQWPVSUYMLGOP-IBGZPJMESA-N 412.511 2.976 0 3 HFAF O=C(O)CCC/C=C/C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CNC(=O)C(=O)Nc1ccccc1 26491348 PTHGQRLRBSEGBU-WTKGJWSCSA-N 400.475 2.736 0 1 HFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95903994 WRAKJSABWJIGSR-KURKYZTESA-N 409.914 2.676 0 1 HFAF CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 95921167 BUWQYHYHSQTERY-UHFFFAOYSA-N 408.428 2.773 0 1 HFAF in-vitro COCCNc1ncc(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)c(C2CCCC2)n1 101585199 GWDRCONDPLEGMJ-UDZQSPGRSA-N 414.550 2.862 0 1 HFAF CCOC(=O)[C@@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O 101678114 QBHJBHMAMJWCMO-CVEARBPZSA-N 406.866 2.795 0 1 HFAF COCCNc1cnc(Nc2ccc(OC)nc2)c(-c2nc(C)nc3[nH]cnc23)c1 113150494 YEJWNFNIRLHMIG-UHFFFAOYSA-N 406.450 2.929 0 1 HFAF O=C(Nc1cc(Cl)ccc1OC1CCC(O)CC1)c1cnn2cc(CO)cnc12 113654377 MZWVTUIINFJLST-UHFFFAOYSA-N 416.865 2.810 0 1 HFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@H]5N)c4)cnn3c2)cn1 144602777 LYADGAGFYYXXIO-QZTJIDSGSA-N 421.530 2.858 0 1 HFAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](c4ncc(Cl)cn4)C1)[C@@H](C3)C2 147313832 DJVOJGHZDVCWOV-LIRNVAFCSA-N 404.898 2.736 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)[C@H]2C1 198573976 UIAYSTIWMICWGB-GCJKJVERSA-N 423.480 2.685 0 1 HFAF Cc1noc2c1C[C@]1(CC2)Cc2ccc(Br)cc2[C@]12N=C(N)N(C)O2 201223975 HSTWENXBYVYRAY-ZWKOTPCHSA-N 403.280 2.821 0 1 HFAF CCc1nnc2n1CCN(c1cc(-c3n[nH]c4ccc(OC(C)C)cc34)ncn1)C2 225559075 HAAFBVVHGYMKIE-UHFFFAOYSA-N 404.478 2.981 0 1 HFAF COc1ccc(-c2[nH]c(C3CC3)nc2C)cc1S(=O)(=O)N[C@H]1CC[C@H](O)CC1 299828320 MQOZCEYAYCERDL-WKILWMFISA-N 405.520 2.853 0 1 HFAF COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(Cl)nn23)cc1OC 299855663 BENVEUQOMWIBNI-UHFFFAOYSA-N 403.870 2.923 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299883674 RSYMPSJWQROMIJ-YANSMIIGSA-N 406.567 2.939 0 1 HFAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(C(N)=O)c2[nH]1 586939981 YOGAHBWIHNEDLO-HNNXBMFYSA-N 406.895 2.991 0 1 HFAF NC(=O)C[C@]1(C(=O)O)CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586986554 CQXWRHZKNDJASP-HSZRJFAPSA-N 402.406 2.686 0 1 HFAF CC(C)(C)OC(=O)N(Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3)C[C@H]1CCCO1 587197896 XIHJLTWPZNOVIS-GFCCVEGCSA-N 402.451 2.810 0 1 HFAF CCOC(=O)[C@@]1(c2cnc(OC)nc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587774352 MRTJPIOHRAPWFE-MGNBDDOMSA-N 424.270 2.728 0 1 HFAF COc1ccc(C(=O)NC[C@@H]2O[C@H](Cc3cc(-c4ccccn4)on3)CC[C@H]2O)cc1 2356321376 KGZDFXMWTKWUEP-DWLFOUALSA-N 423.469 2.626 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)CC1CCCCC1 61927249 JPMRRBZXCIXWJZ-IBGZPJMESA-N 414.474 2.731 0 3 HFAF COC(=O)CCC=C=CC[C@@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@H](O)COc1ccccc1 3872452 PTOJVMZPWPAXER-SFIMOGLDSA-N 400.471 2.603 0 1 HFAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)C1 4208474 UZVDRFJFMMHXJD-SCTDSRPQSA-N 401.850 2.762 0 1 HFAF COc1ccc(-c2cccc3c2O[C@H](CNC(=O)c2ccc4c(c2)OCO4)C3)nn1 12022296 CGQUCHJAEURSRX-HNNXBMFYSA-N 405.410 2.614 0 1 HFAF OC[C@H](O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21 13761961 YSBALMSOJQNWOI-CQSZACIVSA-N 414.263 2.839 0 1 HFAF CCOC(=O)CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)CCc2ccccc21 29406522 CCYBSXGLUQIQOB-SFHVURJKSA-N 405.454 2.809 0 1 HFAF CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CCNC(=O)C2)c(C)c1 42921371 JBTVEVQSMGKPLP-UHFFFAOYSA-N 408.564 2.662 0 1 HFAF COC(=O)c1nc(Sc2cccc(C(F)(F)F)c2)n(COCCOC(C)=O)n1 49047173 WXGGDLFZNMVLML-UHFFFAOYSA-N 419.381 2.772 0 1 HFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@H]4C[C@H]4C)c3c2F)C1 58468780 XPYFMRJMSWBCNG-WQGACYEGSA-N 405.445 2.995 0 1 HFAF COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82086120 SGSKIQHXCFURQX-QGZVFWFLSA-N 424.409 2.559 0 1 HFAF Cc1ccc(C(=O)NC(C)C)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O 84670934 HEQNUTDAQBNSDS-UHFFFAOYSA-N 419.529 2.584 0 1 HFAF O=C1COc2ccccc2N1CCCN1CCC(n2c(=O)[nH]c3cccc(F)c32)CC1 84687798 TVMPFYXRKKJWDF-UHFFFAOYSA-N 424.476 2.921 0 1 HFAF O=C1CN(Cc2ccccc2)C[C@H]2[C@H](c3ccc(Br)cc3)[C@H](CO)N12 95795383 ACSAQYGTITWZNF-BJLQDIEVSA-N 401.304 2.620 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-c4cc[nH]n4)C[C@@H]32)n1 116825170 ZLZXBOCSKUBSRY-KXBFYZLASA-N 406.465 2.974 0 1 HFAF CC(C)(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O 142465506 BSAUUXPPXUVRQO-UHFFFAOYSA-N 409.421 2.850 0 1 HFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc2nc(NC3CCNCC3)ccc2c1 199937137 FIXVKPXOJAOJDZ-UHFFFAOYSA-N 414.535 2.550 0 1 HFAF CN(C)S(=O)(=O)CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 586931158 XCMJMUOEDUCMRG-UHFFFAOYSA-N 400.220 2.778 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2NC(=O)C=C(C(F)(F)F)N2)N1 587718541 IRWXEHLDHUEROD-WIHAXAPUSA-N 408.193 2.655 0 1 HFAF CCOc1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)ccc1C 587780462 UWSJBCRTNLRSES-UHFFFAOYSA-N 401.488 2.958 0 1 HFAF CC[C@@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1 61959649 QCTJNGPRMDHGCZ-FDWXXOJTSA-N 416.543 2.871 0 3 HFAF CS(=O)(=O)Nc1ccc(C(=O)C2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1 597980 PHKRHJHKBKDBEI-UHFFFAOYSA-N 418.490 2.975 0 1 HFAF investigational O=C(CSCn1nnc2c(O)nc(Cc3ccc(F)cc3)nc21)Nc1ccccc1 8612578 MWJOZPFDUBFICC-UHFFFAOYSA-N 424.461 2.986 0 1 HFAF Cn1cnc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)[C@@H]2C(F)(F)F 11687787 OXAWPPBELKHOLO-QGHHPUGFSA-N 420.357 2.786 0 1 HFAF O=C(Nc1cnn(CC(=O)N2CCC[C@@H](OCc3ccccc3)C2)c1)c1ccccn1 14881120 VVGICQBXKSQXME-HXUWFJFHSA-N 419.485 2.738 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(F)cc2)CCO1 27655433 HYWAEQKQBHGKKJ-OAHLLOKOSA-N 407.873 2.701 0 1 HFAF CCN1CCN(c2ccc(C(=O)Nc3ccc(N4CC[C@H](N(C)C)C4)cc3)cn2)CC1 28123807 VOCZQOJNNCOMKZ-QFIPXVFZSA-N 422.577 2.616 0 1 HFAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccncc1 36088290 OWENCIOAIROJMF-UHFFFAOYSA-N 402.393 2.700 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CN2CC[C@H](c3ccccc3)CN2C1 40554892 FFACKXCRRFJKIU-HOTGVXAUSA-N 400.910 2.749 0 1 HFAF Cc1cccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)n1 71340648 OULIUVNZFPKASM-GOSISDBHSA-N 407.923 2.903 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)OC[C@H]2CCCN2C)cs1 82070924 AKMPIOQMBQFZFI-LSDHHAIUSA-N 417.531 2.965 0 1 HFAF CSCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82220089 YVHAAYAHCOQCCT-IEBWSBKVSA-N 420.579 2.526 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2 95689708 PRQHOYZGRSXLAM-TWOQFEAHSA-N 420.554 2.654 0 1 HFAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95795021 OYTAUEGCMGTHPC-QZNHQXDQSA-N 407.514 2.751 0 1 HFAF C=C(OCC)c1ccc(Nc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1 169322248 BMERUNOJCVMRQS-SFHVURJKSA-N 419.437 2.839 0 1 HFAF Fc1cccc(-n2cnc3c(NCc4ccccn4)nc(N4CCOCC4)nc32)c1 200859333 BKTDJFYZVSLYHT-UHFFFAOYSA-N 405.437 2.798 0 1 HFAF O=C(O)c1cc(/C=C/c2cn3ccnc(N4CCOCC4)c3n2)nc2ccccc12 222031153 YMCNDWSLVNYLPN-AATRIKPKSA-N 401.426 2.983 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c12 587245805 YJGZMGJXGRDMKR-UHFFFAOYSA-N 401.492 2.860 0 1 HFAF O=C1C[C@@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)Oc2c1ccc1c2CCCC1 587529706 BFOGDBOAXZCQEH-RBBKRZOGSA-N 403.544 2.942 0 1 HFAF COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CO)C(=O)O)c3ccccc23)cc1 1857604745 GEQXRDDZMRMOHI-IBGZPJMESA-N 416.455 2.507 0 1 HFAF CCCC(C)(C)C(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(Cl)cc1 61903133 JNAZYRRNBSUZSK-SFHVURJKSA-N 400.928 2.962 0 3 HFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(C)=O)CC(C)(C)O2 2487752 JEPIPIUNLLHRON-HBFSDRIKSA-N 418.534 2.817 0 1 HFAF C[C@H]([C@H](O)c1ccc2c(c1)OCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1 28952078 KMTMWUFYNBUHOB-SZNDQCEHSA-N 400.450 2.562 0 1 HFAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(F)cc3)nc2)C(=O)NC(=O)N=C1O 28960012 VPVGVAGTYSVBFL-UHFFFAOYSA-N 403.366 2.764 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1 71295400 XVVQTXOUNBDUSY-YDLSIGKMSA-N 417.509 2.701 0 1 HFAF Cc1ccccc1-c1nc(C(=O)N[C@H](C(=O)OCCOCCN(C)C)C(C)C)co1 82070320 PBTGQZOJFZZILU-IBGZPJMESA-N 417.506 2.526 0 1 HFAF CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)[C@@H]1CO 95878133 HXTDIZPPWONENB-WBAXXEDZSA-N 409.324 2.576 0 1 HFAF CCCC[C@@]1(C(=O)OC)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 169302082 KKYRICWKTWJNLC-MTXNFPGFSA-N 422.481 2.944 0 1 HFAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C1=C[C@@H]2CCC[C@H]2N1 299811020 LLLZMXAUGGNSJN-YRISNDGFSA-N 419.481 2.707 0 1 HFAF NCCOCCOc1ccc2nc(-c3cn(-c4ccc(O)c(F)c4)nn3)ccc2c1 1772571441 HMVQWJHURUTCER-UHFFFAOYSA-N 409.421 2.681 0 1 HFAF N=C(CF)NCCC[C@H](NC(=O)c1cccc2c1C(=O)NC2)c1nc2ccccc2[nH]1 1857763697 KJCVBEZBCDQAOI-KRWDZBQOSA-N 422.464 2.594 0 1 HFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3ccccc3)C(=O)[C@@]21C 15936632 XIHZKDJBHGLIRJ-ZVVFGRKBSA-N 417.465 2.898 0 3 HFAF COc1ccc2c(C(=O)c3ccc(C)cc3)n(Cc3ccc(C(N)=O)cc3)[n+]([O-])c2c1 36387405 YDXPPFHHFUKQCB-UHFFFAOYSA-N 415.449 2.970 0 3 HFAF CCc1nc2ccc(C(=O)N(CC)CCN(C)C)cn2c1N(C=O)CCC(C)C 61897398 YMOPMPSFMCEWKY-UHFFFAOYSA-N 401.555 2.929 0 3 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C 4417337 GRGDJBKVDRNJQP-UKJFUFRQSA-N 402.535 2.662 0 1 HFAF CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 5068011 DIOCMYDOPNWSTE-VMUDFCTBSA-N 424.592 2.935 0 1 HFAF c1cc(N2CCCN(c3ccc(C4=NCCCN4)cc3)CC2)ccc1C1=NCCCN1 5933236 KDOAVCHLHBJIOD-UHFFFAOYSA-N 416.573 2.883 0 1 HFAF COc1ncc(CN2CC[C@]3(CCCN(Cc4cccc(OC)c4OC)C3)C2)cn1 15073519 JVNRNIPXSODZJG-QHCPKHFHSA-N 412.534 2.991 0 1 HFAF CC(C)[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(N)=O 66078108 FIGWPQFHELKPBB-GBXCKJPGSA-N 423.513 2.637 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)NCC3CCCCC3)c(-c3ccco3)n2)CC1 82141953 GAUYJUVLMBIQJK-UHFFFAOYSA-N 411.506 2.715 0 1 HFAF C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C/C(=C/CO)SC(N)=N1 139594271 YTNNKADBLOXZMC-ROUPCDGVSA-N 411.462 2.888 0 1 HFAF O=C(Nc1ccc(C(=O)N2CC[C@]3(CCCCN3)C2)cc1)N1Cc2ccncc2C1 166700942 FYSCZZXHPGLQFY-HSZRJFAPSA-N 405.502 2.988 0 1 HFAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1 169687114 ZLWUGVSKADTVOZ-PWRODBHTSA-N 423.465 2.834 0 1 HFAF CC[C@@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2O 238768348 ZPRKRBDMVCYLBR-CKAVLEODSA-N 418.486 2.529 0 1 HFAF NS(=O)(=O)c1cccc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c12 587224953 TYJZLXKWBCWFDR-GOSISDBHSA-N 406.467 2.730 0 1 HFAF O=C([C@H]1CN2CCC[C@@H]2CO1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658417 PUUWLXFTUYJUMK-AUUYWEPGSA-N 411.408 2.845 0 1 HFAF Cn1ccnc1[C@@]1(c2cccnc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962952645 IFTWKUWRFDNADL-LIRRHRJNSA-N 404.804 2.638 0 1 HFAF C[C@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cn[nH]c4)cc3n2)C[C@@H](C)O1 1772617484 YRPDWNZVIMJOIQ-BETUJISGSA-N 400.508 2.532 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4[C@H]5CNC[C@H]4C5)cc3)sc2n1 1857593331 BIJXYCBTQPYHFW-IAGOWNOFSA-N 407.543 2.710 0 1 HFAF CS(=O)(=O)c1ccc(CN2C[C@@H](F)[C@H](OCc3nc4ccccc4o3)C2)cc1 2356308219 COKIRSUYLXXEIN-VQIMIIECSA-N 404.463 2.970 0 1 HFAF CN(C)CCc1cc2c(cc1C(O)=C(O)c1ccc3c(c1C(=O)O)OCO3)OCO2 2356675006 CGAZYYJOOKQXJO-UHFFFAOYSA-N 415.398 2.888 0 1 HFAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=C[C@]4(C)CCCC(C)(C)C4)[C@@H]3[C@H]2[C@@H]1OC(C)=O 2356788124 BXIADNGLYHGVJZ-OTFMCVDXSA-N 422.474 2.842 0 1 HFAF Cc1cc(C)n(CCN(C)C(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)n1 11816420 YIIXDKXBBRPCQL-LJQANCHMSA-N 400.498 2.579 0 3 HFAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2cc3ccccc3s2)C1 61896112 XGROAUYBFIELRZ-IBGZPJMESA-N 406.529 2.752 0 3 HFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CCC2CCCC2)c1 61927633 LEUDGCPHBHYQRW-HXUWFJFHSA-N 410.511 2.900 0 3 HFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1 772862 HPAKZGSCXYSNJQ-TZIWHRDSSA-N 412.486 2.930 0 1 HFAF CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc(F)cc3)ccc21 4971686 KJIRCXDONGVMGZ-UHFFFAOYSA-N 418.490 2.605 0 1 HFAF CCCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1 5100503 DDGJTKYWFCYWPO-NRUGXNMXSA-N 407.463 2.810 0 1 HFAF CN(C)CCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(CCc4ccccc4)C3=O)cc12 13603508 FXAQQNPOTLNHNM-QFIPXVFZSA-N 404.514 2.978 0 1 HFAF COc1ccc(-c2cc(=O)c3c(O)cc(OCCCS(=O)(=O)O)cc3o2)cc1O 27435705 CBAHUQOUOYDMHI-UHFFFAOYSA-N 422.411 2.537 0 1 HFAF O=C(C[C@H]1CCCCN1c1ccnc(-n2ccnc2)n1)Nc1ccc2c(c1)OCO2 35275876 DPFRUMDLJFHHLK-MRXNPFEDSA-N 406.446 2.779 0 1 HFAF Cc1cc(C)n(-c2cc(SCC(=O)N3CCN(c4ccccc4)CC3)ncn2)n1 49404239 VKGDFXIMNLPCSL-UHFFFAOYSA-N 408.531 2.720 0 1 HFAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899358 FJDNYMFDFWHZHG-RWCSOYMTSA-N 418.490 2.698 0 1 HFAF COC(=O)c1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1OC)C1=C(O)CCCC1=N2 102596833 RCBNANGVKGDBQB-HNNXBMFYSA-N 414.418 2.762 0 1 HFAF COCCNc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)ccc1C(N)=O 169307795 JSZMVEDRZLWINJ-UHFFFAOYSA-N 424.545 2.778 0 1 HFAF CC(C)=C(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Nc1cn(C(N)=O)c2ccccc12 220640312 BGYSUAOJOFGUCH-PJSAGSTRSA-N 413.453 2.942 0 1 HFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)c2N)C1 586955941 WPGKQNFERNURJH-UHFFFAOYSA-N 414.384 2.686 0 1 HFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C)ccc(C)c4[nH]3)cc2)CC1 586956801 JAARWLHQNIRHPD-UHFFFAOYSA-N 412.515 2.700 0 1 HFAF CC1=C(c2ccc3nc(-c4cnn5cc(Br)cnc45)[nH]c3c2)NNC(=O)C1 587008950 POMBKHSYMVQSNN-UHFFFAOYSA-N 424.262 2.791 0 1 HFAF O=C(Cc1ccccc1)NCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587228020 DPNNROXFYUWOGP-UHFFFAOYSA-N 402.458 2.524 0 1 HFAF Cc1cc2c(cc1O)[C@@H](c1cn3cccc(Br)c3n1)N[C@H](C(=O)O)C2 963493100 VKDQFXQEYLAFQI-BBRMVZONSA-N 402.248 2.799 0 1 HFAF CCOc1cn(C[C@H]2CN(c3ccc(-c4ccc(CN)cc4)c(F)c3)C(=O)O2)nn1 1857761247 ZSAYTHBCDVDTQI-KRWDZBQOSA-N 411.437 2.967 0 1 HFAF CC[C@@H]1CN2CC[C@]3(O)C(=Nc4cccc(OC)c43)[C@H]2C[C@@H]1C(=COC)C(=O)OC 2356416396 RYENLSMHLCNXJT-UVJWIIJLSA-N 414.502 2.793 0 1 HFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC(C)(C)C)[C@H](O)[C@H]2[C@H]1C 2356442166 QRFYOGPESLTHTF-GVNPHWFFSA-N 410.599 2.882 0 1 HFAF COC(=O)CCc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](c1cc(OC)c(O)c(OC)c1)O2 2356729515 ONGWUHXCJPXZGX-QVKFZJNVSA-N 418.442 2.733 0 1 HFAF O=C1NCCN(Cc2ccc(Cl)c(F)c2)[C@H]1CC(=O)N1CCc2ccccc2C1 13596880 HWFHPQVIWONCQL-FQEVSTJZSA-N 415.896 2.755 0 3 HFAF CCOC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)N=C1C 8994051 XFQMYSAHDUHJKA-GZTJUZNOSA-N 423.425 2.725 0 1 HFAF C[C@H]1CN(c2cccc3c2OCCO3)C[C@H](C)N1CCNC(=O)c1ccc(F)cc1 13760903 BRMLYAYOHYSGPN-IRXDYDNUSA-N 413.493 2.926 0 1 HFAF COc1cc(C[C@@H]2C(=O)OC[C@@H]2Cc2cc3c(cc2O)OCO3)cc(OC)c1OC 14437728 LDENFUOBLMHVHK-GJZGRUSLSA-N 416.426 2.721 0 1 HFAF biogenic Cn1cccc1C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]12 25176271 MWPRXZHVSNQKCT-PKOBYXMFSA-N 420.494 2.719 0 1 HFAF biogenic CCCC[C@H](C)C[P@](=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O 26188800 MTIIPEWHMHPWME-JYJNAYRXSA-N 406.460 2.588 0 1 HFAF COc1ccc2nc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)ccc2c1 33820062 MWOOYFPOFNSWFP-INIZCTEOSA-N 417.465 2.799 0 1 HFAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN(C)CCN(C)C)c1 43526900 XYKRIRZNNBNNRT-WSTZPKSXSA-N 419.639 2.734 0 1 HFAF biogenic c1cc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCNCC5)c4n3)ccc2[nH]1 45288198 HBUZKDNKAOMUML-UHFFFAOYSA-N 403.490 2.736 0 1 HFAF Cc1ccc2[nH]c(=O)c3cc(C(=O)N4CCN(C5=CC=CCN5)CC4)sc3c2c1 45370884 DLJVPVPYOAKSNN-UHFFFAOYSA-N 406.511 2.810 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccccc1F 82153046 QOIUWSZHAXYFOH-HUUCEWRRSA-N 413.497 2.631 0 1 HFAF COc1ccc(C[C@H]2CCn3cc(nn3)COC[C@@H](Cc3ccccc3)NC2=O)cc1 95662848 DGLSYQHHAPLUOV-NHCUHLMSSA-N 420.513 2.793 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(CC2CC2)C[C@@H]1C 95689689 YNEIZQUEDXPWMX-PONJGIIJSA-N 417.550 2.861 0 1 HFAF COCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 103257196 UWZVQVZPIAQSHW-TWJOJJKGSA-N 416.521 2.985 0 1 HFAF COC(=O)[C@H]1[C@@H](c2ccc([S@@](C)=O)c(Br)c2)C[C@@H]2CC[C@@H]1N2C 169303834 OMORUWMYPOOINH-UYYBQFDXSA-N 400.338 2.926 0 1 HFAF CN(C)S(=O)(=O)CCc1nc2c(Br)ccc(Br)c2[nH]1 586931192 YBQKJIZADHZOLA-UHFFFAOYSA-N 411.119 2.522 0 1 HFAF NS(=O)(=O)c1ccc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2c1 587221669 HCLMSTXFAXPEBF-LJQANCHMSA-N 406.467 2.730 0 1 HFAF CCOC(=O)[C@H](C)[C@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599571 XZAQHFGEWKDYOH-GZOOOWMASA-N 414.410 2.855 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2cccc(Cl)c2)C[C@H]1O 2356289566 XHBGRZXYHRGAIK-FNAHDJPLSA-N 424.932 2.882 0 1 HFAF CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1 8479970 OZBIOVFZYZEZFZ-WIYYLYMNSA-N 407.514 2.816 0 3 HFAF O=C(NC[C@@H]1CCCO1)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O 36384304 OBOBBNLWNHRCBW-LBPRGKRZSA-N 405.859 2.626 0 3 HFAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 13671673 WMRSRBAGXHRVKS-NFQUHZNNSA-N 415.921 2.591 0 1 HFAF CC1(C)Oc2ccc(OC(F)(F)F)cc2[C@H](NS(=O)(=O)C(F)(F)F)[C@H]1O 27878323 WOFSDTPQRQZNGZ-VHSXEESVSA-N 409.304 2.597 0 1 HFAF COc1cc(S(C)(=O)=O)ccc1[C@@H]1CC(c2c(O)cc(C)oc2=O)=NCCS1 28899066 NRFFWRWKTDTHJZ-KRWDZBQOSA-N 423.512 2.733 0 1 HFAF COc1cc(Cn2c(C)c(C)c(C)c2C(=O)OCCOCCO)cc(OC)c1OC 45316939 MOPFLKNFVCNHRL-UHFFFAOYSA-N 421.490 2.653 0 1 HFAF CSCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O 45375301 UFRAPVWLWUGSAM-UHFFFAOYSA-N 402.501 2.543 0 1 HFAF COc1cc2ncnc(NNC(=S)NC(=O)c3ccc(Cl)cc3)c2cc1OC 84705824 IZOCXKZUQITVCF-UHFFFAOYSA-N 417.878 2.932 0 1 HFAF NS(=O)(=O)c1ccc(N2C(=O)CS[C@@H]2c2ccccc2Br)cc1 96917037 HOIHVJJCEPDSAS-OAHLLOKOSA-N 413.318 2.875 0 1 HFAF COC(=O)c1ccc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2ccco2)cc1 100276107 UURRNQJKOHUFFC-ROUUACIJSA-N 407.378 2.811 0 1 HFAF COCCN1CCN([C@H](CN2CCN(c3ccccc3)CC2)c2ccccc2)CC1 198332884 GLYHLVCRYRDKDM-RUZDIDTESA-N 408.590 2.814 0 1 HFAF NC(=O)c1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3CCCO3)nc2=O)cc1 209704794 PJQFOTTYRKPSPG-IBGZPJMESA-N 417.465 2.790 0 1 HFAF C[C@@H](O)CN1CCN(CC[S@@](=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 224993654 PHGOEMMHIGVMIN-CQGGRAHPSA-N 422.541 2.801 0 1 HFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)NCc3cccnn3)c2cn1)c1ccccc1 261159250 QNQWWFYDMMZYCN-CYBMUJFWSA-N 416.445 2.561 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C 299877061 GRGDJBKVDRNJQP-RTKVZEKBSA-N 402.535 2.662 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2c1 586963204 YBXJPIHNDZNMLZ-JTQLQIEISA-N 422.536 2.572 0 1 HFAF O=C(O)Cn1cc(I)c(-c2nc3cc(Cl)ccc3[nH]2)n1 587185887 OUFKWMYHLYYYKH-UHFFFAOYSA-N 402.579 2.769 0 1 HFAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435697 IFSOYIQBPYGCEK-YDIMBITNSA-N 407.466 2.877 0 1 HFAF COC(=O)c1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1N1CCOCC1 587445286 UDSZJQNFYDOMIZ-VGOFRKELSA-N 409.438 2.807 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2ccncc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585189 CHJPWDCJNBFDGN-CVDCTZTESA-N 419.389 2.777 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)N3CCCC3=C2C(=O)O)N1 587791247 KNQYVEAINRKHNY-DYBLOJMWSA-N 409.255 2.683 0 1 HFAF CN1CCN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3n2)CC1 653751809 ZDPFVYBULQUGBM-UHFFFAOYSA-N 414.469 2.939 0 1 HFAF NC(=O)NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21 1857749970 ZEUBXUYIRFFOOY-QOZQEUDZSA-N 405.546 2.700 0 1 HFAF COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O 2356775737 AHXPKSKSYBVQBI-NUJGCVRESA-N 420.458 2.657 0 1 HFAF COc1ccc(C[C@H](NC(=O)CN)C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 2356818388 DTHNYYHRVAAUBE-QHCPKHFHSA-N 415.493 2.891 0 1 HFAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCO)cc1 4041394 HBOMAZHZYVJDQV-IEBWSBKVSA-N 405.857 2.745 0 1 HFAF CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)n1ncn2c(cc3occc32)c1=O 8965092 KLPKWNKYSRORNL-DZGCQCFKSA-N 422.441 2.842 0 1 HFAF COc1ccc(C[C@]2(CCC(=O)N[C@H](C)c3cn(C)nc3C)CCC(=O)N2)c(F)c1 12053546 LNABHLRNXWGJJM-PEBXRYMYSA-N 416.497 2.725 0 1 HFAF COCCNC(=O)[C@@H](C)[C@@H]1CCc2c(C)cc(OCCN3CCOCC3)c(C)c2C1 20504628 LEEPZCBISGCSAK-AZUAARDMSA-N 418.578 2.518 0 1 HFAF biogenic c1cc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)ccn1 22939194 ORDMORGMTCMPRM-UHFFFAOYSA-N 401.518 2.894 0 1 HFAF CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CC[C@]4(CCN(C)C4)C3)c(F)c21 26380545 SVEHNJWIJXQLJE-FQEVSTJZSA-N 409.408 2.669 0 1 HFAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCCC(C)C)c2cc1OC 82130978 RJQVDQNYTQGXOK-OAHLLOKOSA-N 401.511 2.820 0 1 HFAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)c1 95797549 ZYPUCDRWDCVNHM-WPFOTENUSA-N 420.509 2.660 0 1 HFAF CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(N[C@H](O)[C@H](C)O)nc21 103186813 XGRKGHCNVDZQGD-RNODOKPDSA-N 420.477 2.719 0 1 HFAF CCCCCNC(=O)CCC(=O)N[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253634337 MNYAANKXGZXDQZ-PIFSPKNOSA-N 408.539 2.936 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CC=CC4)ncc3F)C2)cc1 261074637 ARBTVFUFORMXRO-HNAYVOBHSA-N 411.481 2.847 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(C(O)(O)C(F)(F)F)=COc2ccccc21 587383439 WXXHGKLXANZRTJ-SFHVURJKSA-N 407.344 2.957 0 1 HFAF CCCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)N[C@@H]1CCOC1=O 587623212 OCSBXPFYMBSZIG-LLVKDONJSA-N 405.252 2.805 0 1 HFAF Cn1cnc2c1CN(c1cccc(OC[C@H](O)CN3CCc4ccccc4C3)c1)CC2 1772592841 ZPTFHUZGDICBQV-JOCHJYFZSA-N 418.541 2.781 0 1 HFAF CC[C@@H](c1ccccc1)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)s1 1857586432 LOIOJHXFQJHVEQ-GJZGRUSLSA-N 402.520 2.736 0 1 HFAF COc1ccc2ccccc2c1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)CF 1857608324 WIQKUDDSUKQCJG-FQEVSTJZSA-N 422.456 2.844 0 1 HFAF O=C(N[C@H]1CCC[C@@H]1O)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857752597 OSEDSWIQMBOALB-RRPUWOKSSA-N 418.497 2.670 0 1 HFAF Cc1cc(NC(C)(C)C)nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1 1911576714 FABHEXRMFVEYPH-UHFFFAOYSA-N 407.515 2.645 0 1 HFAF COc1cc(C=C2C(=O)OC[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 2356479412 OOJSDEWTOLBIRE-CQSZACIVSA-N 414.410 2.946 0 1 HFAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc21)c1cccs1 2356587531 OKBJCVAHQCERCU-QYZOEREBSA-N 417.600 2.800 0 1 HFAF CC(=CCCC(C)=CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1)CO 2356614281 OIPUYBHQDRXDMA-UHFFFAOYSA-N 421.559 2.948 0 1 HFAF CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(Br)s1 2469147 RBOHEASTPWWDRL-UHFFFAOYSA-N 407.286 2.909 0 1 HFAF O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 4845945 VZJGNOPVKAXTPB-TWGBQZSLSA-N 402.494 2.945 0 1 HFAF CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NC3CCCC3)c2=O)cc1 4882119 TUVUNSLIXHNMOX-UHFFFAOYSA-N 413.499 2.671 0 1 HFAF O=C(O)Cc1nn(Cc2nc3ccc(Br)cc3o2)c(=O)c2ccccc12 13448968 IIGDWVXQQDCNLX-UHFFFAOYSA-N 414.215 2.976 0 1 HFAF COc1ccc(-n2nc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)cc1 45384126 XBIWTDZZJVRIIX-UHFFFAOYSA-N 404.474 2.890 0 1 HFAF CN(C)C[C@@H](O)Cn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21 64559462 ANELXFZEUXIIJD-OAQYLSRUSA-N 418.497 2.689 0 1 HFAF CCCCOCCCNC(=O)[C@@H](C)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82082861 IZVVDTQCQAASCP-CQSZACIVSA-N 417.462 2.512 0 1 HFAF CCCCOC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085529 QATSANQFQLFSLU-AWEZNQCLSA-N 406.460 2.894 0 1 HFAF COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1 95716843 DRYIZASVXTYFJQ-GCKMJXCFSA-N 413.518 2.539 0 1 HFAF CC(=O)Oc1ccc(/C=C/S(=O)(=O)NCCc2ccccc2)cc1OC(C)=O 96917398 KTOMLOVLHBKWDK-ACCUITESSA-N 403.456 2.670 0 1 HFAF NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1 96927473 JOQWKVDUCXMMFE-UHFFFAOYSA-N 408.483 2.635 0 1 HFAF COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)[C@@]2(O)CCCC[C@@H]2N=3)cc1 105524301 KJURZTSSAWUYTD-UJQWDKITSA-N 420.534 2.644 0 1 HFAF COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccnc4OC)cc23)CC1 205786021 KRBSCFMWTPUYMM-UHFFFAOYSA-N 423.517 2.722 0 1 HFAF CCc1ccc([C@@H]2NCCn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1 209527684 PIDQOBZLBVMWFL-SFHVURJKSA-N 404.470 2.554 0 1 HFAF CC(=O)O[C@@H]1[C@H]2O[C@H]3N4CCO[C@@H]4[C@]4(C)CCC[C@@]3([C@@H]3C[C@@H]5CC[C@]23C[C@]5(C)O)[C@H]14 255287870 ZVGHBOHWOUTHNI-MSIILHSOSA-N 417.546 2.679 0 1 HFAF COc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1O 473134995 DRCWKOVPQFXBQD-GOSISDBHSA-N 423.498 2.680 0 1 HFAF CC(=O)N[C@H](Cc1nc2ccc(C(N)=O)cc2[nH]1)c1ccc(Br)cc1 586986011 UFHXRXAGQLNXAW-OAHLLOKOSA-N 401.264 2.844 0 1 HFAF NCCOCCOCCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587246787 WFTBZCRURMOYCS-UHFFFAOYSA-N 412.206 2.758 0 1 HFAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@@H]2O 587561509 SCONOASLOIQSBW-PWQYCPBVSA-N 423.513 2.950 0 1 HFAF O=C(N[C@H]1COC[C@H]1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772651917 BZBSDLNDXXIWMI-DLBZAZTESA-N 419.359 2.930 0 1 HFAF COc1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCSCC2)cc1 2356737539 BFLCAQIGNXZBBA-ZHALLVOQSA-N 404.580 2.576 0 1 HFAF O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NC1CCCC1 4969359 MMPQQHVVMPVVHD-UHFFFAOYSA-N 412.874 2.943 0 3 HFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2ccc(F)cc2)C(=O)[C@@]31C 2091431 JXLWIYCUZMBFLL-HSZRJFAPSA-N 407.445 2.958 0 1 HFAF biogenic CN(C(=O)Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)C1CCCCC1 2688078 WKKLYWWRMMRJHY-QZTJIDSGSA-N 421.588 2.701 0 1 HFAF COc1ccc(C(=O)OC[C@@H]2[C@H](O)CO[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 86024300 NOFBZKYDNAOAQJ-WHSLLNHNSA-N 418.442 2.626 0 1 HFAF biogenic,in-vitro COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2ccncc2)cc1 100106730 BDXATRRKIDFEDY-JHDGKUDLSA-N 421.522 2.886 0 1 HFAF C[C@@H]1CCC[C@H](NC(=O)C2CCC(C/N=c3/c(N4CCCC4)c(O)c3=O)CC2)[C@@H]1C 101646527 MBVJVTIXHJSHNG-AZVQWZSKSA-N 415.578 2.876 0 1 HFAF CC(=O)Nc1cccc(-c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2)c1 140625018 KOZMTJFEVCBCDS-LJQANCHMSA-N 412.442 2.679 0 1 HFAF COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(N)c(=O)c(O)c2C1=O 203908591 YVGRXSNOCXOGQP-LJQANCHMSA-N 419.481 2.612 0 1 HFAF Cc1ccccc1-n1nc(C2CCNCC2)cc1NC(=O)c1cnn2cccnc12 204754479 BUYFMSUPYHGPAD-UHFFFAOYSA-N 401.474 2.943 0 1 HFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(-c3ccsc3)cc21 219025320 RJOUGCJACYPYLX-NVXWUHKLSA-N 414.575 2.743 0 1 HFAF COC(=O)[C@H]1[C@H](c2ccc(N)c(I)c2)C[C@H]2CC[C@H]1N2C 253640983 MVPPCIDUAFXDAL-BVIHXZOGSA-N 400.260 2.613 0 1 HFAF Cc1cc(O)cc(-c2nn(C)cc2-c2cc(N3CC(O)C3)nc(-c3cccnc3)n2)c1 299839024 PIWRHLMISFJEFC-UHFFFAOYSA-N 414.469 2.801 0 1 HFAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2ccc3c(c2)OCO3)cc1 299839387 RCCBZHCGCLJHRU-ZDUSSCGKSA-N 413.377 2.932 0 1 HFAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(-n3cnnn3)cc2[nH]1 587113723 SVKRMARSQATVIW-SFHVURJKSA-N 415.379 2.957 0 1 HFAF CCOc1ccc([C@]2(CN)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc1 962677209 ZMLRFLFWVICSNF-BJKOFHAPSA-N 405.498 2.934 0 1 HFAF COc1ccc([C@@]2(C3CCNCC3)NCCc3ccc(C(=O)N(C)C)cc32)cc1OC 962926482 PFTPUGSRKWEJLK-RUZDIDTESA-N 423.557 2.795 0 1 HFAF CC1(C)CCc2cc(CC3=C(c4ccc(O)cc4)[C@@](O)(C(=O)O)OC3=O)ccc2O1 1772570864 MVHXVQPFCOSYOK-QHCPKHFHSA-N 410.422 2.822 0 1 HFAF CC1(O)CCN(c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)CC1 1772584407 KWOZKOJXFLWQSE-UHFFFAOYSA-N 406.490 2.930 0 1 HFAF COc1cc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc2c1OCO2 1772593769 DWXCAOZAIWPIJR-PDSMFRHLSA-N 412.394 2.638 0 1 HFAF C[C@@]1(CO)[C@H]2Cc3sc(=N)[nH]c3[C@H](CC(=O)Nc3ccccc3)[C@@]2(C)CC[C@H]1O 2356817800 DNKSSQHESAKXIC-INMDSIMCSA-N 415.559 3.000 0 1 HFAF C[C@@]1(c2nnnn2Cc2ccccc2)CCC(=O)N1c1ccc(N2CCOCC2)cc1 169305402 LPKHPBGTIZYIFW-QHCPKHFHSA-N 418.501 2.600 0 3 HFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3nc(C)cs3)cc2C[C@H]1C 4971579 QQPMCDSAXBMFHT-CYBMUJFWSA-N 421.544 2.942 0 1 HFAF CCCCCC[C@@H](C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1 25972731 GSUBAXXRDRNSEQ-AWEZNQCLSA-N 409.464 2.978 0 1 HFAF CCN[C@@H](C)[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27995027 OPFWYVXYXLNIOA-WDEREUQCSA-N 420.460 2.719 0 1 HFAF NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc2ccccc2c1 35932772 YHZMAPQESSCBOE-NRFANRHFSA-N 405.479 2.922 0 1 HFAF COc1ccc(/C=C/C(=O)N2CCN(Cc3nc(C)c(C)nc3C)CC2)cc1OC 40423846 FVAUPLNWOZTKTL-VQHVLOKHSA-N 410.518 2.777 0 1 HFAF O=C(Cc1ccccc1)N1CCN(c2nc(Nc3ccccn3)c3cccn3n2)CC1 66103779 OATDYDXOJKSFHN-UHFFFAOYSA-N 413.485 2.759 0 1 HFAF CC(C)(C)OC(=O)NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12 71317872 JLYQSNQAGLIRRT-UHFFFAOYSA-N 416.522 2.751 0 1 HFAF CCC(=O)N[C@@H]1CC[C@@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@H]1CO 95675135 IVJDFQRYYIVNGV-XHSDSOJGSA-N 417.428 2.652 0 1 HFAF C/C=C/c1ccc([C@H]2[C@H]3CN(Cc4ccc(C(=O)OC)cc4)CC(=O)N3[C@H]2CO)cc1 95871418 OIICJFUHGYYGBQ-CDIIQCQTSA-N 420.509 2.677 0 1 HFAF O=C(c1ccccn1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCCC1 95893814 COUHNWSRZULWJV-BHDDXSALSA-N 405.498 2.978 0 1 HFAF O=C(COc1ccccc1)N1CCOC[C@@H]1c1nc(-c2ccc3[nH]cnc3c2)no1 145208651 SBKNXNTYRMKELM-GOSISDBHSA-N 405.414 2.592 0 1 HFAF O[C@@H](c1nccs1)[C@H]1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1 146712874 GMCJXFMZACJNRH-HNAYVOBHSA-N 411.531 2.873 0 1 HFAF CCCCCNC(=O)CC(=O)NC[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253633937 KYNYWAMBMSGLAA-AHPFEBLUSA-N 408.539 2.794 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587041644 OKOCLKMRJQEUGY-ZWKOTPCHSA-N 402.545 2.760 0 1 HFAF O=C1C[C@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)Oc2c1ccc1c2CCCC1 587529707 BFOGDBOAXZCQEH-UNMCSNQZSA-N 403.544 2.942 0 1 HFAF CCOC(=O)[C@]1(c2cnc(OC)nc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587774353 MRTJPIOHRAPWFE-MLCYQJTMSA-N 424.270 2.728 0 1 HFAF COc1ccc(-c2nc(NC(=O)[C@@H]3NNC(=O)[C@H]4CCCC[C@@H]43)sc2C)cc1 618012547 PHSHPBYHYFQVHC-YQQAZPJKSA-N 400.504 2.875 0 1 HFAF COc1ccc(N2C(=O)N(C)C(=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1O 1857753882 XRBBVZZPPIHXGX-QGZVFWFLSA-N 402.403 2.566 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c(CC=C(C)CO)c1O 2356690444 XERZYSOEZPVPLD-UHFFFAOYSA-N 400.383 2.772 0 1 HFAF COc1cc2c(cc1OC)C1=C(O)c3c(O)cc(OC)c(OC)c3[C@H](O)N1CC2 2356825338 HCEADENHVFABCI-NRFANRHFSA-N 401.415 2.673 0 1 HFAF C[C@H](CNC(=O)Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)c1ccccc1 36389464 RWDOYVXIDUVMQA-QGZVFWFLSA-N 420.469 2.912 0 3 HFAF CCCCn1nnnc1[C@H]1c2ccccc2OCC(=O)N1Cc1ccc2c(c1)OCO2 203465657 ABZBWRTUJSGSND-OAQYLSRUSA-N 421.457 2.713 0 3 HFAF COc1cc([C@H](O)[C@H]2C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 1859356 UNWCWBJEKCTIML-UAOJZALGSA-N 416.426 2.506 0 1 HFAF biogenic CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 4546962 MWXOSRKHXOVQJM-FFLQPZBESA-N 402.535 2.718 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(c2nc(C)cc(C)n2)CC1 12145502 SDYBCXRHDHYGFM-UHFFFAOYSA-N 403.914 2.984 0 1 HFAF CC(C)(C)Cn1c(-c2oc(P(=O)(O)O)c(Cl)c2Cl)nc2c(N)ncnc21 40939396 CISVPKKQISQGRC-UHFFFAOYSA-N 420.193 2.824 0 1 HFAF O=C(O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1 95900883 BVUMLAQBIXIYMI-HUOQQOJOSA-N 404.463 2.610 0 1 HFAF COc1ccc([C@@H](CCO)Nc2ncnc3c2CN(c2ccc(C)cn2)CC3)cn1 114998333 PUIPLPMBTAVSBG-GOSISDBHSA-N 406.490 2.682 0 1 HFAF COc1ccc(C(=O)N2C[C@H]3CN(c4cnc5ccccc5n4)C[C@@H]3C2)c(OC)c1 116823279 GAJZBCYMNQLJBC-HZPDHXFCSA-N 404.470 2.855 0 1 HFAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC(O)C1 118396141 FOBLAWQYOVPXHD-QGZVFWFLSA-N 414.416 2.557 0 1 HFAF Cc1ccc(O[C@H]2COC[C@@H]2O)cc1-c1nnc2c(C)nc3ccc(C4CC4)nc3n12 145735581 DJXXFFAIELEXJW-PMACEKPBSA-N 417.469 2.972 0 1 HFAF Nc1ccnc(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)n1 224772999 WKEMRQUOEUFGNS-UHFFFAOYSA-N 422.445 2.737 0 1 HFAF Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)N[C@H]1CC[C@H](O)CC1 254135230 XMKRTNRAKFOHRO-SPYBWZPUSA-N 414.955 2.611 0 1 HFAF Ic1cccc(-n2cc(-c3cccc(-c4nn[nH]n4)c3)nn2)c1 473083029 MGULNORUOTVZQZ-UHFFFAOYSA-N 415.198 2.719 0 1 HFAF Cc1ccc(N2CCN(C)CC2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccccn2)C3)n1 473162778 LQCMZZUDPCOXLT-AABGKKOBSA-N 421.545 2.609 0 1 HFAF COc1ccc(-c2nnc(-c3ccc4nc(CCOCCOCCN)[nH]c4c3)o2)cc1 587246615 SVRNOKYKASWZHZ-UHFFFAOYSA-N 423.473 2.823 0 1 HFAF COC(=O)C(C)=CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)C=Cc3ccccc3)[C@@H](C1)N2C 2356491126 DFGZBHQWARLLMF-MTQWCTHYSA-N 413.470 2.509 0 1 HFAF CC[C@@H](C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 36386544 MKGBQWSWWXUFDM-NROVFKPQSA-N 404.532 2.774 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)Cc2ccc3ccccc3c2)C1 61906992 CKKCABKKOWDKSP-JOCHJYFZSA-N 416.543 2.867 0 3 HFAF COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C(=O)[C@H]1COC(=O)[C@H]1C2)OCO3 3874998 KHXMONVQVIGKEN-KBPBESRZSA-N 412.394 2.636 0 1 HFAF biogenic COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC3CCOCC3)c2=O)cc1 25232992 CHXMAJGYDFMMCP-AEFFLSMTSA-N 423.513 2.707 0 1 HFAF biogenic COc1ccc(CN/C=C2\C(=O)NC(=O)c3cccc(Br)c32)cc1O 45495604 CSOPPVQBDUVTEY-XFXZXTDPSA-N 403.232 2.564 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccccc1F 82153044 QOIUWSZHAXYFOH-GJZGRUSLSA-N 413.497 2.631 0 1 HFAF Cc1ccc(CCNC(=O)C2CCC(C/N=c3/c(N4CCCC4)c(O)c3=O)CC2)cc1 102637422 WYXGOVWNSRSBHJ-MEFGMAGPSA-N 423.557 2.603 0 1 HFAF NC1=N[C@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@@H](CCC(F)(F)F)C21COC1 149320337 SIJQFJDBAGZTQE-QFBILLFUSA-N 420.391 2.804 0 1 HFAF Cc1ccc(C(=O)[C@H](C)OC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 169296729 PHFVBFGLQBLXIV-XDCGBSSYSA-N 407.466 2.553 0 1 HFAF Cn1ncc2cc(C(=O)NCc3ccc(S(=O)(=O)c4ccccc4)cc3)cnc21 169342460 AKYVWUZQBHIZJQ-UHFFFAOYSA-N 406.467 2.731 0 1 HFAF COc1cc(OC(C)=O)c2c(c1)O[C@H](OC(C)=O)[C@]1(Cc3cc4c(cc31)COC4)C2=O 211223619 KJEFOELBVBFVNU-GOTSBHOMSA-N 424.405 2.609 0 1 HFAF CC[C@H]1Cc2cc(OS(N)(=O)=O)c(OC)cc2CN1Cc1cccc(OC)c1 473136140 NIDYUCPAWURMMF-KRWDZBQOSA-N 406.504 2.623 0 1 HFAF COC(=O)[C@H]1CC(=O)[C@H](C(=O)OC)c2c1nc1cccc3c1c2-c1ccccc1C3=O 587105910 BOHYBEDACQFATB-LIRRHRJNSA-N 415.401 2.932 0 1 HFAF O=S(=O)(c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)N1CCCCCC1 587562434 AGYVYPJTMVPUKX-UHFFFAOYSA-N 400.460 2.668 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CC(=O)O)c1ccccc12 587768655 LQQIPAMCHUGWNO-APBUJDDRSA-N 419.250 2.797 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C[C@H]2[C@H](C(=O)O)[C@H]3C(=O)O)N1 587829513 XPGVNMSNAZQHFM-GXOOHAHDSA-N 412.255 2.759 0 1 HFAF Cc1noc(-c2nc(C)c3c(c2N)C(=O)N(Cc2ccc(OC(F)F)cc2)C3=O)n1 653749333 GMJUYYYMQUWSRX-UHFFFAOYSA-N 415.356 2.728 0 1 HFAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C[C@H](O)CCN(C(=O)OC(C)(C)C)C1 963631439 DJCQCSNWJJNFFL-SMASLZHESA-N 406.523 2.825 0 1 HFAF CC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@]12c1c(cnn1C)CCN2C 963956835 ZQLKSFCBEUXHCD-DHLKQENFSA-N 414.509 2.904 0 1 HFAF COc1nc(C2=NOC[C@H](COc3ccc(F)cc3C)N2)ccc1-c1cnn(C)c1 1772656394 YJUJOBLWDAMWOZ-INIZCTEOSA-N 411.437 2.667 0 1 HFAF COc1cc(=O)oc(C=CC=CC=C[C@]2(C)O[C@@]3(C)[C@H](C)O[C@@](C)([C@@H]2O)[C@H]3O)c1C 2356476130 BHMIDMOHWXULQB-IGMLNUEZSA-N 418.486 2.529 0 1 HFAF O=C(C[C@@H]1CCCCN1c1ccnc(-n2ccnc2)n1)Nc1ccc2c(c1)OCO2 35275871 DPFRUMDLJFHHLK-INIZCTEOSA-N 406.446 2.779 0 1 HFAF CC(=O)Nc1cccc(-c2nc(C(=O)N(CC(=O)O)Cc3ccccn3)c(C)o2)c1 40934289 NYSUPMJFLLXBBB-UHFFFAOYSA-N 408.414 2.730 0 1 HFAF Cc1ncccc1Oc1ncnc(O[C@@H]2[C@@H]3CO[C@H]2CN(C(=O)OC(C)C)C3)c1C 71317248 CUSGJPDCMHXABC-RYQLBKOJSA-N 414.462 2.904 0 1 HFAF CC(C)S(=O)(=O)N1CCC(N[C@@H](c2cnccn2)c2ccc(F)cc2F)CC1 72103752 LOZDMAJKYSAPMD-LJQANCHMSA-N 410.490 2.636 0 1 HFAF CC[C@H](C)NC(=O)c1cnc(NCCOC)nc1-c1cc(OC)c(OC)c(OC)c1 82144570 GGRZDFAGMPGRCR-ZDUSSCGKSA-N 418.494 2.756 0 1 HFAF CC[C@H]1Cn2c(c(NC(=O)C3CC3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82208118 KMYFRJUCOSGSSV-KRWDZBQOSA-N 404.470 2.764 0 1 HFAF O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1NCCO 95578813 GDJBPHXVVVZJCR-UHFFFAOYSA-N 419.254 2.866 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@@H](C)NC[C@@H]1C 95679209 KEOHYABIBOQBRE-MRUHUIDDSA-N 417.550 2.909 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C)[C@@H](C)CO2 95690140 IKJJLFFXKGXEKB-GQIGUUNPSA-N 405.539 2.861 0 1 HFAF Nc1nccc(-c2cn(C(=O)N3CCOCC3)c3ccc(Br)cc23)n1 103297204 PTQHCVXFSMUUIH-UHFFFAOYSA-N 402.252 2.743 0 1 HFAF O=C([C@H]1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1)N1CCCCC1 205121518 QRZJPGOUSPYSHN-SFHVURJKSA-N 409.534 2.695 0 1 HFAF Cc1c(Br)cc(Cl)c2nc(CCc3nc(N4CCCC4)nn3C)nn12 210686775 YSHVXPJMAINWHF-UHFFFAOYSA-N 424.734 2.968 0 1 HFAF CCOC(=O)C1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351031 STJHWGKTTNCMRM-KRWDZBQOSA-N 402.374 2.755 0 1 HFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ccc(C(=O)O)o1 963138463 HVWMQBXUNICZOR-XTZNXHDOSA-N 408.432 2.944 0 1 HFAF CSc1ccccc1[C@@]1(C2CC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963225531 VFLOBIARWPOQTH-HOIFWPIMSA-N 408.527 2.543 0 1 HFAF CCOC(=O)C1=C[C@@]2(N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc2O1 963229756 PYJZTOYRRRYDHX-NTKDMRAZSA-N 416.433 2.917 0 1 HFAF CC(C)NC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772622527 GBRQNZFZGYYTSA-MAUKXSAKSA-N 415.513 2.968 0 1 HFAF COc1ccccc1C1=NN=C2C(F)=Cc3c(n(C4CC4)cc(C(=O)O)c3=O)N2C1 1911581254 NVOSPGBHQQQATO-UHFFFAOYSA-N 408.389 2.837 0 1 HFAF Fc1ccccc1CN1CCC[C@H]1c1nc(C2=C[C](N3CCOCC3)NC=C2)no1 2356867984 DUEWAZDZVSMDRN-IBGZPJMESA-N 410.473 2.868 0 1 HFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CCc2ccccc2)c1 61926290 CVJLCHKXTJUBEO-OAQYLSRUSA-N 418.490 2.563 0 3 HFAF O=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2S[C@@H]1N1CCCCC1 2941240 NYFZSVNQQONZRS-FQEVSTJZSA-N 417.531 2.522 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3N[C@@H]3COC(=O)N32)OCO4)cc(OC)c1OC 3812309 RRSIKKGNZRXTQS-ZWKOTPCHSA-N 400.387 2.734 0 1 HFAF Cc1noc2ncnc(N3CCC[C@@H](C(=O)NCCCN(C)Cc4ccccc4)C3)c12 7004645 JZTXSWSZMLFDPT-LJQANCHMSA-N 422.533 2.781 0 1 HFAF O=C(c1cccc(Cl)c1)N1CCC[C@@H](Cn2cc(C(=O)N3CCCC3)nn2)C1 12026468 AQRVTBBREGHXSI-OAHLLOKOSA-N 401.898 2.720 0 1 HFAF OCCOCCN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1 13861674 KSAGXTGKRZNDFE-UHFFFAOYSA-N 401.507 2.995 0 1 HFAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12 25985524 FBAGFKRGNNZVRT-UETGSQEOSA-N 422.416 2.683 0 1 HFAF COc1cc(-c2cc(-c3ccncc3)nc(N3CCN(C)CC3)n2)cc(OC)c1OC 28474363 KTSGHOAHHYLWDU-UHFFFAOYSA-N 421.501 2.983 0 1 HFAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1 29125637 VHKQMVRYKPZJFI-UHFFFAOYSA-N 408.951 2.992 0 1 HFAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21 40422996 JDKVLAUQQJFNTK-JHOKLZQASA-N 406.273 2.658 0 1 HFAF NS(=O)(=O)c1ccc(NN2C(=O)CS[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 84672276 ILOGYBHIWAHFOT-OAHLLOKOSA-N 417.434 2.954 0 1 HFAF CN[C@@H]1CCc2ccc(CNS(=O)(=O)c3ccn(C)n3)cc2[C@H]1Cc1ccccc1 88260882 ZMJOEAQRUQLBHK-FGZHOGPDSA-N 424.570 2.759 0 1 HFAF COCC(=O)N1[C@@H](CO)[C@@H]2c3ccccc3N(C(=O)Nc3ccccc3Cl)C[C@@H]21 95893599 AHKKRHXQGCOZQV-CMKODMSKSA-N 415.877 2.694 0 1 HFAF COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n([C@@H]3CCNC3)c12 117788579 PEPXWYFVYAYCEQ-OAHLLOKOSA-N 422.872 2.897 0 1 HFAF CC(=O)Nc1ccccc1C(=O)N1CCCC[C@H]1c1cc2[nH]c(C)c(C)c(=O)n2n1 147354243 UGWKGZBFDXNOBE-IBGZPJMESA-N 407.474 2.965 0 1 HFAF C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 214537895 JDFWETJUGPKDKZ-SJCJKPOMSA-N 422.342 2.621 0 1 HFAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3[C@@H](O)C[C@H]12 238748594 WWNAKNLFTIEHKX-XWHOAGKUSA-N 421.578 2.776 0 1 HFAF C[C@]12CC[C@@H](O)C[C@@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H](O)[C@@H](O)CCC(=O)O)CC[C@H]12 261496567 JHBLUEHIRYMJOU-FQBNPRJGSA-N 424.578 2.564 0 1 HFAF endogenous,in-man CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Br)cnc3[nH]2)cc1 586925758 JHBYYLDIAKNKCA-UHFFFAOYSA-N 408.277 2.939 0 1 HFAF O=C(O)CSc1ncccc1-c1nc2ncc(I)cc2[nH]1 586968130 JZXYJMYHFQXOFB-UHFFFAOYSA-N 412.212 2.801 0 1 HFAF O=S(=O)(c1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1)N1CCOCC1 587163941 VOTWRXAIEOVVKK-IAGOWNOFSA-N 401.463 2.994 0 1 HFAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587394300 SZYJWIPWMBGCBU-QFIPXVFZSA-N 407.426 2.556 0 1 HFAF CC(=O)N[C@H](O)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587755779 PACLPFNFPPNSPS-CXWAGAITSA-N 407.283 2.821 0 1 HFAF N=C(N)NC(=O)c1nc(-c2cc3ccccc3s2)c(N2CCCCCC2)nc1N 1857647537 GHHTUCCEJGIEAY-UHFFFAOYSA-N 409.519 2.944 0 1 HFAF C[C@@H]1O[C@H](OCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@H]1O 2356344636 CQOIGQHIJMHXGX-UNJWAJPSSA-N 404.544 2.986 0 1 HFAF CC[C@]1(O)CCc2c(cc3cc4c(c(O)c3c2O)C(=O)CC[C@H]4O)[C@H]1C(=O)OC 2356393331 HGFBNXFMFYYSTI-GHNFSYLKSA-N 400.427 2.605 0 1 HFAF O=C(NCc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(-c3ccccn3)on2)CC[C@H]1O 2356475163 QXVSEVPKUYUYMF-DWLFOUALSA-N 422.485 2.687 0 1 HFAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccccc1 2356744849 MGLANNZNCGNTTA-BDTNDASRSA-N 413.587 2.807 0 1 HFAF COc1cc(=O)oc([C@H](O)C=CC=CC=C(C)[C@@H]2O[C@@]3(C)[C@H](C)O[C@@]2(C)[C@H]3O)c1C 2356790659 FVGGRTZBOSGBFB-NDODEOHNSA-N 418.486 2.745 0 1 HFAF O=C(C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Oc1ccccc1F)Oc1ccccc1F 992567 QIRNZTFSNKCPNY-KBPBESRZSA-N 424.421 2.917 0 3 HFAF Cc1ccc(CNC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)o1 6935391 BJIDZYKNIDWNMI-GFCCVEGCSA-N 408.501 2.501 0 3 HFAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNS(C)(=O)=O)c2)CC1 13743868 BPTUUGKAWBQQFL-UHFFFAOYSA-N 417.575 2.845 0 1 HFAF O=C(NCCN1CCOCC1)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2 20556893 FPQCXNCJJXBMKC-UHFFFAOYSA-N 402.926 2.992 0 1 HFAF CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN(C)C)cc3)nc1-2 42201287 JUTKIHOLXQFFON-UHFFFAOYSA-N 419.533 2.876 0 1 HFAF COc1ccc(N(CC(N)=O)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12 53294341 JKXHAENXOVUHKC-UHFFFAOYSA-N 416.434 2.535 0 1 HFAF CC1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2)CC1 82133342 REMIUCIXVSEMSW-SFHVURJKSA-N 407.518 2.717 0 1 HFAF O=C1N=C(O)[C@](c2ccc(Oc3ccccc3)cc2)(N2CCC(CO)CC2)C(=O)N1 84733848 MBENXCXDGKNNSS-UHFFFAOYSA-N 409.442 2.585 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95797671 AOKGSURHFATOCD-YQVWRLOYSA-N 421.335 2.527 0 1 HFAF C[C@@H]1C(=O)c2nc(CCCCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O 100034655 JBPFCGVEZXYCEA-CQSZACIVSA-N 407.474 2.554 0 1 HFAF Cn1c(OC[C@H](O[C@@H]2CCCCO2)c2ccccc2)nc(-c2ccncn2)cc1=O 146499720 MZKZWPIZMPASPM-PZJWPPBQSA-N 408.458 2.901 0 1 HFAF COc1ccc(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c(OC)n1 206096872 ABPREDPGMJDGEF-UHFFFAOYSA-N 423.454 2.905 0 1 HFAF COC[C@H](C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224806274 DYUPALFOBPGRIK-ZDUSSCGKSA-N 416.478 2.845 0 1 HFAF Cc1cc(C)cc(OCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587565020 UHZQRYGYIBXDFJ-UHFFFAOYSA-N 401.488 2.780 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C[C@H]2[C@@H](C(=O)O)[C@@H]3C(=O)O)N1 587829516 XPGVNMSNAZQHFM-HTLPEYTLSA-N 412.255 2.759 0 1 HFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(Cl)nc2N2CCOCC2)N1 963219601 HSLLOQRFMLRLGK-UYAOXDASSA-N 424.888 2.808 0 1 HFAF COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccccn3)CC2)cs1 2356290539 WCJOGDFYOSJTJY-SFHVURJKSA-N 402.564 2.633 0 1 HFAF CO[C@@H]1C=C(CC[C@]2(O)[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)C(=O)O1 2356611928 NXRPMVSGYGPUIP-OFCCMUQZSA-N 424.534 2.728 0 1 HFAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OC)c3C)[C@H](O)[C@@]2(C)[C@@]1(C)O 2356634390 GPXPJKFETRLRAS-JFIVSSAMSA-N 418.486 2.734 0 1 HFAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2c2ccc(OC)cc2)cc1 4800107 KYXLHHSTHPUPSW-RBBKRZOGSA-N 410.470 2.657 0 3 HFAF O=C1c2ccccc2-n2c(nc3ccccc3c2=O)[C@@H]2C[C@@]3(O)c4ccccc4N[C@@H]3N12 13373635 HYHLSEUXMRFVND-BUUDZMLXSA-N 422.444 2.926 0 1 HFAF biogenic COc1ccccc1N1CCN(C[C@H](O)COc2ccc3oc(=O)cc(C)c3c2)CC1 40915775 YBCUXRAHIQKBBQ-SFHVURJKSA-N 424.497 2.672 0 1 HFAF O=S(=O)(C1=C(Cl)N[C@@H]2SC=CN12)c1cn([C@H]2CCCNC2)c2ncccc12 55646907 AMYAFRNDXPYXNZ-GTNSWQLSSA-N 423.951 2.507 0 1 HFAF CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1coc2ccc(Br)cc2c1=O 71416601 HPZJPVJJNHPNIX-CQSZACIVSA-N 407.220 2.747 0 1 HFAF Cc1cc(OC(=O)OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])n(-c2ccccc2)n1 95555490 QJPDIDLDHXPDID-OAHLLOKOSA-N 424.366 2.652 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Nc4cccc(OC)c4)C[C@@H]23)cc1 95795243 KDXZQGZMMYXGOI-LCESAQAWSA-N 421.497 2.931 0 1 HFAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4csc(N)n4)c3)ncnc12 114345090 ABRVQCRUWGRURK-UHFFFAOYSA-N 419.470 2.632 0 1 HFAF CC(CN)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)CC1 136991528 KYHJQOZWEAFWOB-LBPRGKRZSA-N 401.438 2.668 0 1 HFAF CN1C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@]12C(=O)Nc1ccc(Cl)cc12 169356830 VBNFXJIUPYMOSA-AUJRIZCKSA-N 416.264 2.892 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3csc(C)n3)c(=O)n(C)n2)nc1 218490071 PJFTYDNWISQOJF-CJNGLKHVSA-N 413.503 2.743 0 1 HFAF C[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2)c(F)c1 224730858 UIRUYUXLIJYMMM-ZDUSSCGKSA-N 401.463 2.796 0 1 HFAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NC[C@@H](C)O)c2cc1OC 299886521 XHSBJQQZVYZQNK-RDTXWAMCSA-N 412.490 2.610 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Cl)c(C)c3[nH]2)[C@H](C)O)cc1 586936765 KFJQOSLQZNFTCJ-GTNSWQLSSA-N 409.895 2.934 0 1 HFAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586962874 ILXUUEOFMIFMAT-GFCCVEGCSA-N 407.521 2.861 0 1 HFAF COC(=O)[C@@H]1Cc2nc3ccc(O)c4c3c(c2[C@@H]1C(=O)OC)-c1ccccc1C4=O 586993725 ZQUGXODVMMZFEZ-SJKOYZFVSA-N 403.390 2.754 0 1 HFAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587094879 VMWCQKTVDOUIDW-ZCFIWIBFSA-N 403.304 2.986 0 1 HFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(F)cc(F)cc2[nH]1 587179933 JQKTYMJCQDBFKT-UHFFFAOYSA-N 404.114 2.544 0 1 HFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(F)c(F)c(F)cc2[nH]1 587180427 QTVRREDZKCHAQO-UHFFFAOYSA-N 422.104 2.684 0 1 HFAF COC(=O)[C@@]1(C)C[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587436220 OFBQLZGYKYDJDF-ZLUZWTFRSA-N 417.458 2.754 0 1 HFAF C[C@@H]1C[C@]2(C[C@H](C(=O)O)[C@H]1C(=O)O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587613256 XSKQQUUIGNBEFL-XNFQIHPKSA-N 412.394 2.924 0 1 HFAF COc1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(OC)c1C 587786887 HRCIMPJUGLNSLO-UHFFFAOYSA-N 417.487 2.576 0 1 HFAF Cc1ccn2nc3c(c2n1)CN([C@@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3 653861820 QZZSCRGUGISYCP-WOVYWWTOSA-N 403.408 2.628 0 1 HFAF COC(=O)C[C@]1(c2ccc(C(=O)OC)cc2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963631281 CQQVAMSAEZAFSE-QKFKETGDSA-N 413.470 2.831 0 1 HFAF N[C@H](COCc1ccccc1)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1 61930696 KQNIGDAFGHPIKZ-MRXNPFEDSA-N 404.517 2.751 0 3 HFAF CCCCc1c(O)n(-c2ccc(C)cc2)c(SCC(=O)N2CCOCC2)nc1=O 103046190 BWXQSNSLUUZUIT-UHFFFAOYSA-N 417.531 2.540 0 3 HFAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4049460 UJHVQBLKKXCVHO-MJGOQNOKSA-N 406.841 2.696 0 1 HFAF OC[C@H]1O[C@H](n2c(SCc3ccccc3)nc3ccc(Cl)cc32)[C@H](O)[C@@H]1O 49110760 FABMWZVKBWFPMG-TVFCKZIOSA-N 406.891 2.594 0 1 HFAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C)O2 95712866 TVGOSNOHOGGIBP-ZOCZFRKYSA-N 413.518 2.539 0 1 HFAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCC5)CC(=O)N4[C@H]3CO)cc2)cc1 95797767 OSLTYJWFBYQFEZ-GPXNEJASSA-N 420.509 2.660 0 1 HFAF Cc1cc(C)cc(CNc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205048508 ISOMZNOQQZGMID-IUXPMGMMSA-N 417.473 2.713 0 1 HFAF CCC(=O)N1CCN(C(=O)c2cc(Oc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 224686095 OSSWUUYFKZVUNS-UHFFFAOYSA-N 424.432 2.549 0 1 HFAF CCc1ccc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)cc1 226105763 WWQSBBFDNJQGEO-ZENOOKHLSA-N 424.461 2.968 0 1 HFAF Brc1cnc2c(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)cnn2c1 587007857 FLZQPKLQRDQGGY-UHFFFAOYSA-N 413.279 2.867 0 1 HFAF NS(=O)(=O)c1ccc(F)c(-c2nc3cccc(I)c3[nH]2)c1 587142401 YSDYKAQLVBNHIB-UHFFFAOYSA-N 417.203 2.621 0 1 HFAF O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)NCCc1nc3ccccn3c12 962983312 KZDNAIRCHVEIPP-UHFFFAOYSA-N 416.934 2.813 0 1 HFAF Cn1nc(C2(c3ccccc3)CC2)nc1-c1cnc(N)c(-n2nnc3ccccc32)n1 1772625413 NNUYQWVLMLAQAS-UHFFFAOYSA-N 409.457 2.668 0 1 HFAF CC(C)[C@@H](CN1CCC(C(F)(F)F)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 1857749334 VWUFIHMTEOSRNU-RTBURBONSA-N 413.484 2.822 0 1 HFAF CNCCN[C@@H]1[C@H]2C=C[C@@]34[C@H](O)C[C@@]5(C)CCC[C@@](O)(C5)[C@@]3(C2)C[C@]42CCC[C@@H]12 2356360856 PXJDZVSXEYQEIE-KTRZAIRRSA-N 400.607 2.993 0 1 HFAF CCOc1ccc2ccccc2c1NC(=O)[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 3977941 PLIGJUHHTJAZTH-SIXWZSSISA-N 414.483 2.940 0 3 HFAF biogenic,in-man C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)CC1CCCC1 61929133 IVQNNIOZFUBJJQ-IBGZPJMESA-N 412.939 2.857 0 3 HFAF CN1C(=O)c2c(nc(CN3CCCC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 13763726 VVHWWBPMHPKVKI-MSOLQXFVSA-N 404.518 2.710 0 1 HFAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccccc4)n3)CO[C@@H]12 25430290 LUHQKTIVKUNPRR-YXYSEUPNSA-N 422.510 2.511 0 1 HFAF biogenic CS(=O)(=O)c1ccc([C@H](C[C@H]2CCOC2)C(=O)Nc2cnccn2)cc1Cl 95586870 FCJWBSWAOPKNOK-OCCSQVGLSA-N 409.895 2.682 0 1 HFAF O=C(C1CCCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1cncnc1 95667143 LRVWOOIYRPBFGS-YADHBBJMSA-N 406.530 2.598 0 1 HFAF CC[C@](C)(O)/C=C(C)/C=C/C1=CC2=C[C@@H]3[C@H](C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1 96086036 YRXFYJLGTKETDE-UHVZCMCWSA-N 400.471 2.886 0 1 HFAF in-vitro OCCOc1cccc(Nc2ncc(F)c(Nc3cccc(OCCO)c3)n2)c1 114328916 GOEQHUWDAKTTIY-UHFFFAOYSA-N 400.410 2.845 0 1 HFAF NC(=O)[C@H](O)[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1 205477571 VETIEAKCCZYWEU-ZWKOTPCHSA-N 419.359 2.834 0 1 HFAF COCCCn1nc(C)c2c(C)cc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 221702923 ATIYWRISKBUSRA-LAUBAEHRSA-N 414.550 2.730 0 1 HFAF COC(=O)c1cccc(-n2c(=O)n(C[C@H]3C[C@H]4CC[C@H]3C4)c(=O)c3cccnc32)c1 253688503 QDBTVMABMFSDIU-YQQAZPJKSA-N 405.454 2.770 0 1 HFAF C[C@H](O)C[C@@H]1C[C@H](O)/C=C/C=C/C=C/C[C@@H](O)C[C@H](O)C/C=C/C=C/C=C/C(=O)O1 257539599 SEDBAVXIUFCBOQ-VSQUUMGKSA-N 418.530 2.663 0 1 HFAF NC(=O)c1cccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c12 587119533 XRRCXXTWNXLWQS-UHFFFAOYSA-N 402.174 2.882 0 1 HFAF Nc1cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1N 587169369 CEUGBKDFKUHHAX-IBGZPJMESA-N 411.462 2.934 0 1 HFAF CN1CCN(CC(=O)Nc2ccc(Nc3cc(=O)oc4ccccc34)cc2F)CC1 1857595358 QXTCCAOWTABISJ-UHFFFAOYSA-N 410.449 2.862 0 1 HFAF COc1cccnc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857611342 PXKVPDXVGUNFMG-UHFFFAOYSA-N 422.514 2.685 0 1 HFAF C[C@]12C[C@@H](c3ccc(N)cc3)C=C[C@]1(O)Cc1c(cc3oc(CO)cc(=O)c3c1O)O2 2356487039 MLKADBROPISOIG-VCYFOLNLSA-N 421.449 2.742 0 1 HFAF COc1ccc(C(=O)Nc2cnn(C(C)(C)C(=O)NCc3ccco3)c2)cc1OC 206019322 PJIBPYJPMNNWPH-UHFFFAOYSA-N 412.446 2.797 0 3 HFAF COc1cc(OC)cc(-n2c(=O)c3sccc3n(CC(=O)C(C)(C)C)c2=O)c1 2466822 OGKGCPSMBQEFPA-UHFFFAOYSA-N 402.472 2.846 0 1 HFAF COc1ccc(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C(=O)O)c1OC 5966892 REAJHAFEOXIXJD-AWEZNQCLSA-N 415.442 2.911 0 1 HFAF biogenic Cc1cccc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)c1 13612459 PKUQMLGBAYULCZ-MRXNPFEDSA-N 404.478 2.746 0 1 HFAF CCC[P@](=O)(O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13861233 HIWYBKNOPVBQBP-ROUUACIJSA-N 423.450 2.880 0 1 HFAF Cc1c(O)c2[nH]c(CCCCN3N=C(c4ccccc4)CCC3=O)nc2n(C)c1=O 26673055 QJGKZYKXQCHIOU-UHFFFAOYSA-N 407.474 2.625 0 1 HFAF CN(C)c1cc(O)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)cc1Cl 29213509 YGCOCLJEXNAYMN-MRXNPFEDSA-N 403.910 2.742 0 1 HFAF OCCn1cnc2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncnc21 31545075 RINBFNBBNFPEBN-UHFFFAOYSA-N 414.513 2.730 0 1 HFAF COC[C@H](NS(=O)(=O)c1ccc(Br)cc1F)[C@H](O)c1ccccc1 72137920 TVGHBNBGAAIZPH-GOEBONIOSA-N 418.284 2.615 0 1 HFAF CC(C)NC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95795338 ZXHLHOGBZBVYND-BAAABBEGSA-N 419.525 2.946 0 1 HFAF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1OC(F)F)C1=C(O)CCCC1=N2 100634957 SGDZIKGDRARJJV-CQSZACIVSA-N 403.385 2.899 0 1 HFAF O=C(NCCCCC1CCN(C(=O)[C@@H]2CCOC2)CC1)N1Cc2ccncc2C1 167031319 KAOZXKOTEIRXDU-LJQANCHMSA-N 400.523 2.552 0 1 HFAF O=C1N=c2ccc(NC(=O)CN3C[C@H]4CC[C@H](Cc5ccc(Cl)cc5)[C@H]4C3)cc2=N1 618016943 WZHLOIUGCKZCIP-GPMSIDNRSA-N 422.916 2.852 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(Nc3cnn(C)c3)c2cn1)c1ccccc1 1772577098 QVRONKCJTUSWEQ-QGZVFWFLSA-N 406.450 2.944 0 1 HFAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@H]2COCCO2)cc1F 1772628366 FBZQUICLUFAFPQ-SECBINFHSA-N 407.876 2.564 0 1 HFAF CNC(=O)c1cc(F)cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 1772645746 HEKRNZPJEYDWNS-UHFFFAOYSA-N 412.400 2.521 0 1 HFAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C[C@H]1CCCCO1 1857654521 GOFQKQGRVMBJPM-QZTJIDSGSA-N 416.543 2.986 0 1 HFAF COc1ccc(-c2c(C)nc3c(N4CCN(C(C)=O)CC4)cc(C)nn23)cc1OC 1911586017 KJRSWBZCBZFLMV-UHFFFAOYSA-N 409.490 2.699 0 1 HFAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC(=O)[C@H]1[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]12 2356458130 HXLYBWISMCTBNI-OWEWFTFHSA-N 419.562 2.984 0 1 HFAF O[C@@H]1[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@H]2CO[C@@H](O2)[C@@H]1Oc1ccccc1 2356826405 HWZKNAMCTMDLTH-NNIGNNQHSA-N 411.376 2.607 0 1 HFAF CCCC(C)(C)C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(Cl)cc1 61903134 JNAZYRRNBSUZSK-GOSISDBHSA-N 400.928 2.962 0 3 HFAF CCCCNC(=O)[C@H](NC(=O)Cc1cc(OC)cc(OC)c1)C(=O)c1ccccc1 95602409 DWCDURQQLIISGR-OAQYLSRUSA-N 412.486 2.530 0 3 HFAF COC(=O)[C@@H]1CN(C(=O)CCc2ccccc2)C(=O)N1C(=O)OCc1ccccc1 5537277 YESQOSYUOMMDPO-SFHVURJKSA-N 410.426 2.762 0 1 HFAF COCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C(=O)CCc1c[nH]cn1 13803029 KOPFKVBGCBJMOI-FQEVSTJZSA-N 420.513 2.885 0 1 HFAF OCCOCCN1CCN(C2=Nc3cc(F)ccc3Sc3ccccc32)CC1 13861673 FFPBAMOTCFUHJO-UHFFFAOYSA-N 401.507 2.995 0 1 HFAF CO[C@H](/C=C/c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 26178344 ARACYKGMNZDXDF-AHKGRUIUSA-N 401.507 2.738 0 1 HFAF CCOC(=O)C[C@@H](NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1 26472714 VJQZPCFDERQAOK-GOSISDBHSA-N 410.474 2.500 0 1 HFAF Cn1c(-c2ccc(C(N)=O)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1 71296487 GDQHXKRHLIAGIA-UHFFFAOYSA-N 409.877 2.803 0 1 HFAF O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(F)c1 73224714 KNKFHJYKSHDVBU-UHFFFAOYSA-N 419.460 2.833 0 1 HFAF CCOC(=O)C1=C[C@H]2C(=O)c3cccnc3C(=O)[C@@H]2C(c2ccc(N(C)C)cc2)=N1 84587408 UKKRFMICOLHJLG-AEFFLSMTSA-N 403.438 2.709 0 1 HFAF Nc1nc(OC2CCC(C(F)(F)F)CC2)nc2c1c(=O)ccn2[C@H]1CCC[C@@H]1O 84671080 SZDRBIVGWQXTKT-TYUFSLCMSA-N 412.412 2.960 0 1 HFAF C[C@H](NC(=O)C1(N)CCN(c2ncnc(N)c2Cl)CC1)c1ccc(Cl)cc1 219306188 VBLURZQJAGRBIG-NSHDSACASA-N 409.321 2.541 0 1 HFAF CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6CC[C@](OC(C)=O)([C@H]5C(=O)O6)[C@@H](C[C@H]23)[C@@H]14 263614398 IYIKMJOMHPPBMO-HLCYDXCFSA-N 417.546 2.785 0 1 HFAF in-vitro CCOC(=O)c1cn(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)nn1 586988681 VVNDUSKGEDXVSA-UHFFFAOYSA-N 400.394 2.968 0 1 HFAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cnnc(O)c3[nH]2)CC1 587091146 GYRMTKJXHMPFOE-UHFFFAOYSA-N 417.388 2.864 0 1 HFAF Cc1c(I)cnn1[C@@H](C)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587182111 LJUBWMWGAMPZJF-ZETCQYMHSA-N 408.203 2.864 0 1 HFAF Cc1nncc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)n1 963452675 YYNNCEFCICWRJQ-PZJWPPBQSA-N 413.437 2.902 0 1 HFAF C[C@H]1CO[C@@H](c2ccc(=N)[nH]c2)CN1C[C@H]1C[C@@H]1CNC(=O)c1cc2ccccc2[nH]1 1857556893 QKMCUEOKZNEZFG-DJZBOODTSA-N 419.529 2.803 0 1 HFAF Cc1cc(C)c2nc(N3CCC[C@@H](C(=O)N4CCC(C(N)=O)CC4)C3)sc2c1 4110705 CFBWPCXTSGUHNR-MRXNPFEDSA-N 400.548 2.853 0 3 HFAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccoc1 4081400 GTCDVQJQMNMLDM-NUJGCVRESA-N 401.850 2.810 0 1 HFAF COc1ccc(CNC(=O)c2ccc(Cn3c(=O)[nH]c4ccsc4c3=O)cc2)cc1 9673475 RMCLZHNYXQOKMW-UHFFFAOYSA-N 421.478 2.738 0 1 HFAF COc1cc(C(=O)[C@@H]2CO[C@@H](c3ccc4c(c3)OCO4)[C@@H]2CO)cc(OC)c1OC 15161253 IHYABEGFQYPORI-PZPWOCDFSA-N 416.426 2.620 0 1 HFAF biogenic COc1ccc2c(S(=O)(=O)[C@@H]3SC(=O)NC3=O)cccc2c1C(F)(F)F 29215342 GPNNDBKSLOQGHK-ZDUSSCGKSA-N 405.375 2.950 0 1 HFAF COc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C 45349793 CSJISBZQKAOPMI-UHFFFAOYSA-N 412.312 2.795 0 1 HFAF CCN(O)C(=O)NCc1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F 45388056 LXGQYFAEILNVEL-UHFFFAOYSA-N 423.811 2.791 0 1 HFAF CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1NCCc2ccccc21 62224884 JIGCFQXHDZCNKK-JOCHJYFZSA-N 405.502 2.843 0 1 HFAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)CN(C)C)[C@H](CO)N3C)c1 95877858 ZOGPWRXDWFJTPU-APTRMMRNSA-N 409.530 2.624 0 1 HFAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@H]3C[C@H]2OC(=O)c2cccs2)cc1 140195619 RJCSJNITFSDJLI-JZXOWHBKSA-N 405.497 2.698 0 1 HFAF Cc1ccc(C(=O)[C@H](C)OC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 169296727 PHFVBFGLQBLXIV-ZWPDBSHUSA-N 407.466 2.553 0 1 HFAF C[C@H](NC(=O)CO)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709536 LLVFXHKPCXNPON-KKSFZXQISA-N 411.502 2.698 0 1 HFAF CCCNC(=O)c1ccc(NC(=O)N2Cc3ccc(C(=O)NCCOC)cc3C2)cc1 218672822 QUKKNGRLYGEHDE-UHFFFAOYSA-N 424.501 2.750 0 1 HFAF C[C@H](Oc1cccc2cccnc12)C(=O)NC[C@@H](O)CN1CCc2ccccc2C1 218910614 YPSQMJYWDJFOKN-LAUBAEHRSA-N 405.498 2.538 0 1 HFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ccc(Cl)cc32)[C@@H](Cn2cccn2)CN1 219026667 YLKLZAKFJBUREM-NVXWUHKLSA-N 401.942 2.523 0 1 HFAF NC[C@H](c1ccc(F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219307617 QOAJNEZEOFGNDX-LJQANCHMSA-N 410.472 2.826 0 1 HFAF Nc1cnc(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)nc1 224823201 IRLDPCLBNIPCNS-UHFFFAOYSA-N 422.445 2.737 0 1 HFAF CC(=O)N(C)[C@@H]1CCN(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc2)C1 261158057 QIACIVDGXFNLRA-WTOYTKOKSA-N 413.566 2.834 0 1 HFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586958201 GNJFMUJDZUPRDO-OAHLLOKOSA-N 401.366 2.930 0 1 HFAF O=C(O)c1cccnc1SCc1nc2cc(I)cnc2[nH]1 586968219 LTNYSCLDZIKIQN-UHFFFAOYSA-N 412.212 2.948 0 1 HFAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(CCO)cc2[nH]1 587185144 XYGLLPULHZUFNH-CQSZACIVSA-N 407.255 2.945 0 1 HFAF O=C(C[C@H]1CCS(=O)(=O)C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658075 KBXVAXWXKQURSJ-GFCCVEGCSA-N 418.421 2.807 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@@H](C)C(=O)O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587760115 OCNWKZLQHMTKTN-KYVFDEKUSA-N 411.271 2.927 0 1 HFAF Cc1nc(=O)c2c(C)nc(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)n2[nH]1 1857630424 OUYXLAKOIQZOCV-UHFFFAOYSA-N 418.379 2.613 0 1 HFAF COC(=O)[C@]1(Cc2ccc3c(c2)C[C@H](C(C)(C)O)O3)OC(=O)C(O)=C1c1ccccc1 1857773989 CTMIBXKMQNCFFO-HOYKHHGWSA-N 424.449 2.741 0 1 HFAF CO[C@@]12CC[C@]3(CO1)[C@@H](CC[C@@H]1[C@@H]3C[C@@H](O)[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]13O)C2 2356644434 GFPPTQYNSHRMQH-FVJRIDJISA-N 418.530 2.567 0 1 HFAF OC[C@@H]1O[C@H](c2ccc(OCc3ccccc3)cc2OCc2ccccc2)[C@@H](O)[C@H]1O 105361106 KBACUDVPRKZJBA-OJJQZRKESA-N 422.477 2.999 0 3 HFAF CN1O[C@](C)(CC(=O)NCc2nccs2)N=C1c1cccc(Br)c1 206057072 IGFAXTOPSAXVCO-MRXNPFEDSA-N 409.309 2.952 0 3 HFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153683 XJGDDBFRDQCDSW-QTGUNEKASA-N 421.497 2.914 0 1 HFAF Cc1cc(F)ccc1NC(=O)CCS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2 7007279 KQUIJQGCSBHRBW-UHFFFAOYSA-N 416.474 2.772 0 1 HFAF NC(=O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21 13601397 UYNVJAQVDLEAOX-AWEZNQCLSA-N 405.223 2.730 0 1 HFAF COc1ccc(C[C@@H](CO)[C@H](CO)Cc2cc(OC)c(OC)c(OC)c2)cc1OC 15271964 SVRVYSPHALZKSA-ROUUACIJSA-N 420.502 2.732 0 1 HFAF biogenic COc1ccc2cc(S(=O)(=O)[C@H]3SC(=O)NC3=O)ccc2c1Br 29213955 XLYUTVSMFGZBEV-CYBMUJFWSA-N 416.274 2.694 0 1 HFAF COCc1cccc(C[C@H](O)/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)c1 38799404 ADSFRWQOVWVKOK-YZPMEYCISA-N 423.531 2.711 0 1 HFAF CC[C@@H](C)NC(=O)c1cnc(NCCOC)nc1-c1cc(OC)c(OC)c(OC)c1 82144567 GGRZDFAGMPGRCR-CYBMUJFWSA-N 418.494 2.756 0 1 HFAF CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccn2)CC1 84726310 KLWZSHNXMREPKV-QFIPXVFZSA-N 406.530 2.697 0 1 HFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCCN2)sc1CO 84756755 XEDSYSDQIUMILN-ZBFHGGJFSA-N 422.938 2.535 0 1 HFAF CC[C@H](O)CN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)[nH]c(=O)n1 95556097 VJPTWKQSAYIWRD-IBGZPJMESA-N 408.502 2.537 0 1 HFAF Cc1ccc2c(c1)C(=O)C(=O)N2CCCn1cc(COc2ccc(C=O)cc2)nn1 103265211 RCCHJHBAWLFANG-UHFFFAOYSA-N 404.426 2.598 0 1 HFAF Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5noc(C)n5)[nH]c4C)ccc3[nH]2)n1 115833726 VTUANGHXEQWBQC-UHFFFAOYSA-N 418.417 2.846 0 1 HFAF CCOC(=O)c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(C)c1=O 149783279 AQABULNBDKGZLO-UHFFFAOYSA-N 415.490 2.772 0 1 HFAF CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cc(C4CC4)c3n2)C1 169072186 MXDGOCGSIURVTR-AWEZNQCLSA-N 412.519 2.733 0 1 HFAF CO[C@@H]1C=C(CC[C@@]2(O)[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)C(=O)O1 169310290 NXRPMVSGYGPUIP-HJTFGXCASA-N 424.534 2.728 0 1 HFAF CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 169340753 CFZGSTSTXIPJMG-ZDUSSCGKSA-N 409.533 2.816 0 1 HFAF CNC(=O)c1cc(F)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204168757 CAMOGMXHVRSGKE-UHFFFAOYSA-N 420.448 2.659 0 1 HFAF Cn1ccc2cc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)ccc21 218630022 GRRIKAANZUFJSO-UHFFFAOYSA-N 403.482 2.655 0 1 HFAF CC(=O)Nc1ccc(Nc2nccc(-c3cnc(N[C@H]4CCOC4)c(C#N)c3)n2)cn1 222012601 SZYMGCQCKRKJKS-KRWDZBQOSA-N 416.445 2.708 0 1 HFAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(Cl)c(Br)cnc2[nH]1 586944912 QVPMQESSMSDMIA-UHFFFAOYSA-N 419.688 2.991 0 1 HFAF COC(=O)c1ccnc2[nH]c(-c3sccc3S(=O)(=O)NCc3ccco3)nc12 586945983 PBIHRIPIWMELJL-UHFFFAOYSA-N 418.456 2.545 0 1 HFAF COC(=O)c1ccnc2[nH]c(COc3c(C=O)cc(Br)cc3OC)nc12 586979881 FFFODBLCOSODNB-UHFFFAOYSA-N 420.219 2.907 0 1 HFAF NS(=O)(=O)c1ccc(F)c(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1 587142420 ZJEMGRSYPKHGQA-UHFFFAOYSA-N 405.636 2.827 0 1 HFAF Cc1nn(C)c(N2CCOCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578574 AQIZUJYDFFHTGL-UGKGYDQZSA-N 421.453 2.974 0 1 HFAF N=C1N[C@@]2(c3cccc(NC(=O)c4cnc(C(F)F)cn4)c3)CCO[C@H]2CS1 1857594834 RVBIOGZPASVJHS-KBXCAEBGSA-N 405.430 2.922 0 1 HFAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCNC(=O)C2)cc1 1857753214 RCLGGYHTKGHRBY-AATRIKPKSA-N 403.530 2.944 0 1 HFAF CC(=O)O[C@@H]1O[C@@H]2C[C@H](C)[C@@]3(C[C@H](O)c4ccoc4)C(=O)OC[C@@]24[C@H]1CCC[C@@H]34 2356584388 CPBFRRWHJIEUDX-YOBZSNPISA-N 404.459 2.977 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NC[C@@H](C)O 2493293 GYSOZLOSJOMRSO-MHIUXEKQSA-N 416.562 2.933 0 1 HFAF CCCCCCC(=O)CCCCCCCCC[C@H](O)[C@@H](O)[C@@](N)(CO)C(=O)O 14611824 YCSMVIFHUJOGKU-ZVDOUQERSA-N 403.560 2.533 0 1 HFAF biogenic COCCCNC(=O)[C@H](CCSC)Nc1nc(-c2cc(O)cc(O)c2)cs1 82195474 JCTTXESSRPWVOS-HNNXBMFYSA-N 411.549 2.908 0 1 HFAF C[C@@]1(CCc2ccccc2)OC(=O)c2c1ccn(-c1ccc(S(N)(=O)=O)cc1)c2=O 96909491 UDWVTRAORBTBCO-QFIPXVFZSA-N 424.478 2.503 0 1 HFAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C(=O)C[C@H](O)[C@@H]1Cc1ccccc1 101253657 ZKQLXYBNDWMRCH-ONTIZHBOSA-N 424.497 2.669 0 1 HFAF COc1cc([C@H]2CC(c3c(C)n(O)c4ccccc4[n+]3=O)=NN2)cc(OC)c1OC 377829927 WEHNOMPUQNMABG-CQSZACIVSA-N 411.438 2.566 0 1 HFAF O=C(c1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1)N1CCN(CCO)CC1 586885973 ASCBUAODQCIYLH-DOCQIZIDSA-N 408.546 2.781 0 1 HFAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccnc(N)c2[nH]1 586934485 ACUMYPZZPKKCOG-CQSZACIVSA-N 405.549 2.930 0 1 HFAF NS(=O)(=O)c1cccc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c12 587166879 CNZJNBFWUISEJY-CQSZACIVSA-N 403.439 2.718 0 1 HFAF CN(C)c1ccc([C@@]2(C(O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587568209 AZTQIWZBWZYMFY-WMZHIEFXSA-N 407.422 2.626 0 1 HFAF CCOC(=O)C(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587666840 GASSGDFWPCCTRQ-UHFFFAOYSA-N 409.442 2.819 0 1 HFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(Cl)nc2N2CCOCC2)N1 963219597 HSLLOQRFMLRLGK-QUCCMNQESA-N 424.888 2.808 0 1 HFAF Cc1cc2c(cc1O)[C@@](Cc1ccc(C(F)(F)F)cc1)(C(=O)O)N[C@H](C(=O)O)C2 963487764 CYUYBEXPSXQENG-KXBFYZLASA-N 409.360 2.841 0 1 HFAF CC(C)(C)Oc1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1 1857576494 MAYGEFZADXBJTC-UHFFFAOYSA-N 403.547 2.620 0 1 HFAF COc1ccc(CNC(=O)[C@@H]2O[C@H](CCN3CCc4ccccc4C3)CC[C@H]2O)cc1 2356326387 WRUJYDQZJQGMRF-RBZQAINGSA-N 424.541 2.668 0 1 HFAF COc1ccccc1N1CCN(C(=O)c2c(-c3cccnc3)noc2[C@@H](C)O)CC1 2356400015 NLDJRPZGXMMFEU-OAHLLOKOSA-N 408.458 2.761 0 1 HFAF COc1cc([C@H]2Oc3c(OC)cc(C=CC(=O)O)cc3[C@@H]2CO)cc(OC)c1O 2356543254 MXADFNHTWMJYES-VBKZILBWSA-N 402.399 2.725 0 1 HFAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356818252 DSBBWSIDXWGUHJ-GKSTVHGKSA-N 409.621 2.820 0 1 HFAF COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@H]1c1ccc(Br)cc1 7551137 FAZNHDYPACBMGH-HNNXBMFYSA-N 411.252 2.827 0 3 HFAF COc1ccc(NC(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3C(=O)C2CC2)cc1 95893289 ATTYWCPBABHBMG-PWRODBHTSA-N 407.470 2.813 0 3 HFAF COc1cccc(NC(=O)C[C@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)c2ccccc2)c1 1050404 SUQHCFLWQQPERJ-HBMCJLEFSA-N 421.497 2.976 0 1 HFAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(C[C@H]3NC(=O)NC3=O)c2)CC1 3807749 QCGLPBJBMLGTBV-HXUWFJFHSA-N 422.529 2.547 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688613 GQKMEBDXNYRVIF-GUXCAODWSA-N 405.539 2.861 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95701398 UWAPHDQQEUDISK-OVKOCASPSA-N 415.534 2.593 0 1 HFAF COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(OC)cc4)cc3)[C@@H]2C1 95874004 DBAXGKQCDLOEIZ-JBRSBNLGSA-N 424.541 2.760 0 1 HFAF CCCCOc1nc(N)c2c(n1)N1Cc3cccc(CN4CCCC4)c3C[C@H]1C(=O)N2 96932466 RFPZZSNFPHSBGN-SFHVURJKSA-N 422.533 2.717 0 1 HFAF COc1ccc(OC)c(-c2ccc(OC3CN(C(=O)Nc4cccnn4)C3)nc2)c1 114003346 JQWUVQIJUMPKBT-UHFFFAOYSA-N 407.430 2.851 0 1 HFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccccc3O)C(C)(C)C2=O)cn1 116674901 WQQILBOYLFFMNF-UHFFFAOYSA-N 409.446 2.989 0 1 HFAF Cc1nc(C)c(CNc2cc(C(=O)NCCc3ccccn3)nc3ccnn23)s1 148586344 BYJGDPDGKGYNPY-UHFFFAOYSA-N 407.503 2.782 0 1 HFAF CB(C)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCOCC1 195101100 DYAIYQACHMAONU-PMACEKPBSA-N 401.360 2.854 0 1 HFAF NS(=O)(=O)Cc1ccc(-c2nc3cc(I)ccc3[nH]2)cc1 586930948 WHTMKKJHHZOYRW-UHFFFAOYSA-N 413.240 2.623 0 1 HFAF NC(=O)c1cccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c12 586950973 OWBPNWNDXLKUHA-UHFFFAOYSA-N 413.503 2.594 0 1 HFAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccnc(O)c3[nH]2)c1 586951513 PNUZXFJAKHCKIM-UHFFFAOYSA-N 409.265 2.534 0 1 HFAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cnnc(O)c3[nH]2)C[C@@H](C)O1 586969609 XQDMABGHEIGDKW-TXEJJXNPSA-N 423.502 2.908 0 1 HFAF NC(=O)c1cccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc12 586999939 LGMMFCPSXKNILP-UHFFFAOYSA-N 400.188 2.903 0 1 HFAF CC1=C(c2ccc3nc(C4(C(=O)OC(C)C)CC(F)(F)C4)[nH]c3c2)NNC(=O)C1 587131435 HTEHACFYCSEICA-UHFFFAOYSA-N 404.417 2.937 0 1 HFAF CC12CN3CCN(C1)CC(C)(C3)C21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589069 NHGYEHNTPMHJPA-ZPBVCVBXSA-N 406.482 2.750 0 1 HFAF CCn1c(=O)n(-c2ccccc2C)c(=O)c2cc(C(=O)C3C(=O)CCCC3=O)ccc21 1772626168 QTNUUZSOJHCTAI-UHFFFAOYSA-N 418.449 2.602 0 1 HFAF CO[C@H]1O[C@@H](OC)[C@H](O)[C@@]1(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21 2356836932 LFDGVXMYDNOXFJ-LPBFZUOCSA-N 412.523 2.697 0 1 HFAF C[C@H]1C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Br)cc2NC1=O 8587882 DDVFFNMGMVANQJ-VIFPVBQESA-N 424.276 2.777 0 3 HFAF O=C(NC[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1)c1ccc2c(c1)OCO2 12711192 VPPYCNVJHYKVKN-KRWDZBQOSA-N 410.470 2.829 0 3 HFAF CCOc1cccc(-c2onc(-c3ccccc3F)c2C(=O)NC[C@H](O)CO)c1 775455 OIFMSYIFZTZSKT-AWEZNQCLSA-N 400.406 2.629 0 1 HFAF CCCNC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 26277109 PRXRZANXAVIURQ-ZDUSSCGKSA-N 421.444 2.518 0 1 HFAF CCCCCC[C@@H](NC(=O)c1ccc(/C=C/C(=O)O)cc1)C(=O)NCC(=O)OCC 26750454 IOJBPIIQAUDFDZ-GPZRYRNASA-N 418.490 2.533 0 1 HFAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cc(C)on4)n[nH]c2-3)C(=O)O1 28949217 SORAZIRNRLLUSZ-INIZCTEOSA-N 421.457 2.990 0 1 HFAF CCCCNc1ncc2c(=O)c(C(=O)NOC)cn(-c3ccc4c(c3)CCC4)c2n1 40423536 JEJSSNDSYNIUAX-UHFFFAOYSA-N 407.474 2.773 0 1 HFAF N[C@]1(CNC(=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cc(Cl)c23)C1 53295180 OSIJXFXWDRIUIH-SFHVURJKSA-N 405.289 2.602 0 1 HFAF CCN1CCN(c2ncc(C)c(NCc3cc(OC)c(OC)c(OC)c3)n2)CC1 82202875 GMRZOYDCKIXPAX-UHFFFAOYSA-N 401.511 2.565 0 1 HFAF CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2ncc(C(N)=O)s2)cc1 95552546 BKGFGLDBJAEGQW-OAHLLOKOSA-N 421.544 2.948 0 1 HFAF O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4cccnc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1 103279952 QNGILCVBRNYGMS-ZMMAXQRCSA-N 420.473 2.539 0 1 HFAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@@]12O 118937532 WPPUBSWJDJKYDK-HCELWIDZSA-N 418.530 2.756 0 1 HFAF COc1ccccc1N1CCOc2cc(S(=O)(=O)Nc3ncns3)ccc21 220261250 QVBISLGGUUTFIY-UHFFFAOYSA-N 404.473 2.878 0 1 HFAF COc1cc(N)c(I)cc1-c1nc2ccc(CCO)cc2[nH]1 587178681 IAQOEYADQDTYAJ-UHFFFAOYSA-N 409.227 2.960 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)NCCC(=O)O)(c1cccs1)O2 587413917 RCKUQZGIVRKDOF-FQEVSTJZSA-N 402.472 2.871 0 1 HFAF CN1C(=O)C[C@@H]2CN[C@](C)(CC(=O)Nc3ccc4nc(O)[nH]c4c3)c3cccc1c32 963017541 CUMNXHGLXVNJSF-VERVWZFWSA-N 405.458 2.566 0 1 HFAF O=C(c1ccc(-c2nc3ccccc3s2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 1857613129 AGQYWZDFTLTSPF-UHFFFAOYSA-N 407.495 2.773 0 1 HFAF COCc1nnc(N2CC3(CCc4cc(F)ccc4O3)C2)n1-c1ccc(OC)nc1 1857613349 OYSAICPGWHSWLE-UHFFFAOYSA-N 411.437 2.540 0 1 HFAF O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCCCCC2)CC1 3045972 OLGNJNDTYYNUGU-UHFFFAOYSA-N 413.971 2.789 0 3 HFAF Cn1c(C(=O)NCCN2CCc3ccccc3C2)cc2c(=O)n(C)c3ccccc3c21 4938878 GHOJCTRMIBDVJN-UHFFFAOYSA-N 414.509 2.818 0 3 HFAF aggregator O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)NCCc1c[nH]c2ccccc12 4790359 YTIDRMAYDKIYQB-UHFFFAOYSA-N 410.499 2.762 0 1 HFAF O=C(CN1CCN(Cc2ccc(F)cc2Cl)S1(=O)=O)Nc1ccc(F)cc1 6945268 LNYIKKODRSXHDW-UHFFFAOYSA-N 415.849 2.619 0 1 HFAF Cn1cc(C2=C(c3c4n(c5ccccc35)CC[C@@H](N)C4)C(=O)NC2=O)c2ccccc21 13861118 ATHFHYZCZDBKEB-CQSZACIVSA-N 410.477 2.974 0 1 HFAF NS(=O)(=O)c1cc2c(cc1Cl)C(=O)N(c1ccc(C(F)(F)F)cc1)NC2 28087562 VNTDAFBSXXACLI-UHFFFAOYSA-N 405.785 2.671 0 1 HFAF COc1cc(C(=O)O)c(-c2c(C(=O)O)cc(OC)c(OC)c2OC)c(OC)c1OC 73816766 FCPDNFKGPVOOKP-UHFFFAOYSA-N 422.386 2.802 0 1 HFAF C[C@@H]1CNc2c(NCc3cccc(C(=O)O)c3)c(=O)n(CC3CCCCC3)c(=O)n21 82211803 DGRIIUJABAKPKY-CQSZACIVSA-N 412.490 2.887 0 1 HFAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)CC1 104187643 PRKWFGXRZPIXMO-PZJWPPBQSA-N 412.559 2.594 0 1 HFAF CC(C)n1ncc2cc(NC(=O)c3ccc4cc5n(c4n3)[C@@H](C)CNC5=O)cnc21 148437474 MOAVQHGMQJPAOO-LBPRGKRZSA-N 403.446 2.919 0 1 HFAF CC(C)=Cc1ccc2[nH]nc(-c3cc(N4CCN(S(C)(=O)=O)CC4)ncn3)c2c1 225558904 DSONQBLFICMRBH-UHFFFAOYSA-N 412.519 2.525 0 1 HFAF COc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccc(F)cn2)C3)c(-n2nccn2)c1 473162724 JPVYMQJWWSDCGS-ALKREAHSSA-N 423.448 2.882 0 1 HFAF COC(=O)c1ccnc2nc(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)[nH]c12 587126502 YRFWBEYCQWEXGP-UHFFFAOYSA-N 414.365 2.981 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1c(C)nn([C@@H]4CCS(=O)(=O)C4)c1Cl)[C@@H](C2)C3=O 587451620 KIUGVDRJYAYIAO-YNKQFZHNSA-N 422.890 2.702 0 1 HFAF Cc1[nH]c2ccc(F)c(Cl)c2c1CCCN1C(=O)[C@@H]2[C@H](N=CN2C)N(C)C1=O 587632127 POLVWDDBNYMGGJ-DLBZAZTESA-N 405.861 2.764 0 1 HFAF O=S(=O)(Nc1cc2c(O)nccc2cc1F)c1ccc(N2CCC[C@@H](O)C2)s1 1772647582 VUWDOEHVLVUCCY-GFCCVEGCSA-N 423.491 2.903 0 1 HFAF CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)C4CC4)n3)C2)cc1 1772651731 MQTXGWVAWOXXGO-OXQOHEQNSA-N 409.534 2.973 0 1 HFAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3[C@@H](O)C[C@@H]12 5201548 WWNAKNLFTIEHKX-ZEJGPHSTSA-N 421.578 2.776 0 1 HFAF C[P@@](=O)(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 13470224 RXTAVSNCEWWPED-LUQOTIDNSA-N 424.474 2.967 0 1 HFAF COc1cc2c[n+](C)c3c(c2cc1OC)Cc1c-3ccc(OS(C)(=O)=O)c1OC 25982883 GYBDPJFNUVZSOP-UHFFFAOYSA-N 416.475 2.600 0 1 HFAF O=C1CN2Cc3cc(OCCCC(=O)N4CCC[C@H]5CCCC[C@H]54)ccc3N=C2N1 26939138 ZEGFXYAZIAXWKJ-OXQOHEQNSA-N 410.518 2.960 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)Nc4ccc(OC)cc4)C[C@@H]23)cc1 95866420 KKMPSIUXWNLWCE-CWTPCFBDSA-N 421.497 2.931 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3cn4ccccc4n3)ccc2F)(C(F)F)COC1 145768522 PLPIYYJZGBRCAN-IBGZPJMESA-N 403.364 2.574 0 1 HFAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(C5COC5)C[C@H]43)n(C3CCC3)n2)cc1OC(F)F 148087708 XRVULNJXMGSFIV-QWHZDKJVSA-N 417.460 2.898 0 1 HFAF CC(C)n1ncc2c1C(=O)NC1(CCN(C(=O)c3cnc4ccccc4c3)CC1)C2 167273978 VSESCEQRPLZNCO-UHFFFAOYSA-N 403.486 2.973 0 1 HFAF O=C(Cc1ccccc1)O[C@@H]1C=C[C@H](n2ccc(=O)n(Cc3ccccc3)c2=O)C1 169327503 BIBUUNCPTIDUEJ-LEWJYISDSA-N 402.450 2.714 0 1 HFAF CN1C(=O)N/C(=C\c2cnn3c(NC4CC4)cc(Nc4ccccc4F)nc23)C1=O 205051451 CBIQIWZZAATYEP-NVNXTCNLSA-N 407.409 2.709 0 1 HFAF COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1C(=O)NC1CCCCC1 205525239 SXRGCBKZESAOLZ-GJZGRUSLSA-N 410.264 2.690 0 1 HFAF CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc(C(N)=O)c(Nc3ccccn3)s2)C1 207128971 CVWXVVLMQATHPE-GFCCVEGCSA-N 418.523 2.874 0 1 HFAF CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1ccccc1N1CCC(=O)NC1=O 473114998 QHQRCTYUCMRVCP-UHFFFAOYSA-N 403.442 2.591 0 1 HFAF COc1cc(Br)c([C@@H](N)c2nc3ccc(C(=N)N)cc3[nH]2)cc1OC 586975004 IKWFKYMRGFLSNX-OAHLLOKOSA-N 404.268 2.675 0 1 HFAF COC(=O)N1C[C@@H]2CC[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C[C@H]2C[C@H]1C(=O)O 587401214 UDTHOYNMNZXRBE-XRHKRYNHSA-N 402.447 2.623 0 1 HFAF CCOC(=O)[C@](C)(OC(C)=O)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592236 FZZXZBBURGKVTI-WTNAPCKOSA-N 414.410 2.997 0 1 HFAF CCOC(=O)c1cn(CC)c2ccc(-n3cc(C4(O)CCCCC4)nn3)cc2c1=O 653805015 QXHQSDHMPQCKQU-UHFFFAOYSA-N 410.474 2.931 0 1 HFAF O=C(c1ccc2cc(Oc3cc(C(F)(F)F)cnn3)ccc2n1)N1CCNCC1 1772608059 DFOPTCXPUQFTHL-UHFFFAOYSA-N 403.364 2.881 0 1 HFAF O=C1CN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ncon4)cn23)CCN1 1857649382 KAHXGCOCWQUXID-UHFFFAOYSA-N 408.849 2.637 0 1 HFAF C[C@]1(O)CCN(Cc2cncnc2)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 2356288977 NNAASQKSUUNJPV-ZJOUEHCJSA-N 400.548 2.911 0 1 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 61904914 PTNCLFNPOZCGBQ-KRWDZBQOSA-N 420.453 2.804 0 3 HFAF C[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC3CCCC3)c2c1 2933411 BDSJEPMJXSNWIK-AWEZNQCLSA-N 417.531 2.764 0 1 HFAF CC(=O)OC/C(=C(\C(=O)O)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1 3825394 UNQOYSVHZPCNGH-OBGWFSINSA-N 410.394 2.927 0 1 HFAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC4CC4)c3c2F)C1 5843492 ROSRDMGBYZQEHK-CYBMUJFWSA-N 405.445 2.824 0 1 HFAF OCc1cc([C@H](O)CNCCc2ccc(NC[C@@H](O)c3ccccc3)cc2)ccc1O 38468420 BQNVZSJNDSEQKD-JWQCQUIFSA-N 422.525 2.896 0 1 HFAF CC(C)CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 39614007 XHBXNVODDZODTI-UHFFFAOYSA-N 415.465 2.868 0 1 HFAF CCc1ccc(Cc2c(Cl)ccc3c2CO[C@]32O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)cc1 45245759 XLBGHHHXSZPCEK-BDHVOXNPSA-N 422.880 2.627 0 1 HFAF O=C1N[C@@](c2ccccc2)(C2CC2)C(=O)N1CN1CCN(c2ccccc2F)CC1 72124431 RGCFPWRSADVBHW-QHCPKHFHSA-N 408.477 2.763 0 1 HFAF COc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccc(F)cn2)C3)c1 226059190 NORCPTXRDGPWOZ-QOKNQOGYSA-N 423.448 2.882 0 1 HFAF CC(=O)O[C@@H]1C[C@H]2C(=O)O[C@@H](c3ccoc3)C[C@]2(C)[C@H]2CC=C[C@H]3C(=O)OC[C@]132 238751995 TYFBWIUSTIKACU-KBUJZQQDSA-N 400.427 2.961 0 1 HFAF Cc1csc(NC(=O)[C@H]2CCC[C@@H](NCc3cccnc3)CN(C)C(=O)C2)n1 2356402964 WFWFLDHGHCCHEC-DLBZAZTESA-N 401.536 2.592 0 1 HFAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]2[C@]1(C)OC(C)=O 2356449710 VLYRSZRHGKABOD-SRBMLKMVSA-N 406.475 2.958 0 1 HFAF COc1ccc(CN2C(=O)[C@H](CC(C)C)Nc3ncnc(N4CCOCC4)c32)cc1 36382455 ZLKJZIQSBOEZTK-SFHVURJKSA-N 411.506 2.695 0 3 HFAF COc1ccc(NC(=O)[C@@]2(C)Cc3c(-c4ccc(C(N)=O)cc4)ccnc3O2)cn1 61895956 ISENXMMHUPSWSS-JOCHJYFZSA-N 404.426 2.583 0 3 HFAF Cc1c(C(=O)N(C)[C@H]2CCOC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12080024 NOOHCZWMRVFFQW-SFHVURJKSA-N 403.486 2.987 0 1 HFAF O=C1C[C@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(-c2ccccc2)cc1 13651439 PWSLNEFLESPAKO-HSZRJFAPSA-N 418.474 2.800 0 1 HFAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC[C@H]2C=CC=C[C@@H]21)C(C)(C)C 26654740 OPZPEVNITPMEEV-YSTOQKLRSA-N 419.566 2.905 0 1 HFAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCc3ccccc3)c2cc1OC 82126745 AFZBHXVZQSFHCZ-KRWDZBQOSA-N 421.501 2.974 0 1 HFAF CCOC(=O)c1cc2nc(-c3nc(C(=O)NCc4ccncc4)[nH]c3C)ccc2[nH]1 169703953 AXQBUJCWTZIXPL-UHFFFAOYSA-N 404.430 2.763 0 1 HFAF CC[C@](C)(O)/C=C(C)/C=C/C1=CC2=C[C@H]3[C@@H](C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1 263614932 YRXFYJLGTKETDE-ZHAIMSCXSA-N 400.471 2.886 0 1 HFAF in-vitro COc1ccc2[nH]cc([C@@]3(O)C(=O)Nc4ccc(I)cc43)c2c1 299825902 CTJUTNOSUMPPGS-QGZVFWFLSA-N 420.206 2.969 0 1 HFAF O=C(O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1 473121124 FMUSWNHCERYHBK-INIZCTEOSA-N 402.497 2.844 0 1 HFAF O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)CC3)nn2)c1 473135210 GPIMYLGSSWKBOE-UHFFFAOYSA-N 405.458 2.835 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@H](N)Cc3cccc(Br)c3)[nH]c12 586985110 ZFSOPKQYAJNBNR-CYBMUJFWSA-N 423.336 2.818 0 1 HFAF CS(=O)(=O)C[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608186 PVFPJGKJQAKMFS-RXVVDRJESA-N 411.435 2.689 0 1 HFAF COC(=O)[C@]1(CC(=O)c2ccnn2C)c2ccsc2CCN1Cc1cccn1C 962368648 BFTLWCKNOMJBAZ-NRFANRHFSA-N 412.515 2.520 0 1 HFAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)cc3)n2)cn1 1772592948 KMNUWGJGTGVQEO-HXUWFJFHSA-N 414.469 2.590 0 1 HFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2F)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356320934 ZUQFKGCHQUNNTM-IRMYBRCSSA-N 407.489 2.973 0 1 HFAF CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](C)(O)[C@H](O)C[C@H](O)C=CC=C[C@@H]1CCC[C@@H](O)C1 2356325428 XNMHAPGNSVZRGY-VBFROKSBSA-N 420.546 2.577 0 1 HFAF CSCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12 2356867452 WRYJBSGACXCXQR-CTNGQTDRSA-N 421.522 2.871 0 1 HFAF Cc1ccc(CN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)cc1 4861375 CCZRFTODKKXTQS-UHFFFAOYSA-N 401.532 2.730 0 3 HFAF CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1C 4884821 YVWCREPUVKLHQD-IBGZPJMESA-N 421.544 2.867 0 1 HFAF CCc1cc(C(=O)NC[C@H]2Cc3cccc(-c4ccc(C(=O)OC)cn4)c3O2)no1 12023036 OPGXCKRHNOOYNB-MRXNPFEDSA-N 407.426 2.819 0 1 HFAF CS(=O)(=O)N1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1 36381480 LYGYLEPKPBJNGQ-UHFFFAOYSA-N 402.339 2.654 0 1 HFAF CC(C)COC(=O)NC[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 169305602 GNHMVTNVKQLOBK-MFCZKXCZSA-N 404.850 2.535 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@@]3(O)[C@H]1C5 169370938 XNYCDEFYMIFVLX-WTBZFEMCSA-N 417.505 2.530 0 1 HFAF C[C@H](NC(=O)CO)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709743 TXCBYLYGFDEENL-BBRMVZONSA-N 409.408 2.928 0 1 HFAF Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2cc(Br)ccc21 299857593 NUYWNZSBAIIEGU-UHFFFAOYSA-N 422.242 2.551 0 1 HFAF O=C1CSC[C@H](c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)N1 587040705 ANNKNTAUMSPFEA-OAHLLOKOSA-N 422.919 2.921 0 1 HFAF COc1cncc(N)c1-c1nc2c(Cl)ncc(I)c2[nH]1 587254431 PUASCCVIECGGNW-UHFFFAOYSA-N 401.595 2.869 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CC[C@@H]1OC1CN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587434533 AGZGJPMFNBSCNT-GIMINZRKSA-N 401.459 2.980 0 1 HFAF Cc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)nc3)no2)cc(NC(C)C)n1 653766295 IGWDOPNEMUICPR-HNNXBMFYSA-N 410.434 2.810 0 1 HFAF CC(C)(O)[C@]1(c2ccc(OCCO)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962716502 UQAIZWUJVFNZFR-GHTZIAJQSA-N 423.431 2.718 0 1 HFAF COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NC(C)=O)cc4)c3n2)cc1 1857583010 ZVJHKFBLOAIOQR-UHFFFAOYSA-N 402.414 2.886 0 1 HFAF N=c1[nH]c(C(=O)Nc2cc(-c3cnn(CCCNC4CC4)c3)ccc2Cl)co1 1857620744 WONKNRMQULTWAV-UHFFFAOYSA-N 400.870 2.998 0 1 HFAF O=C(O)C[C@H](c1ccc(Br)cc1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1857635037 MIZYHQLGJPOLIR-CQSZACIVSA-N 418.199 2.959 0 1 HFAF Cn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2c(F)cc(N3CCOCC3)cc21 1857644256 HWDSHJAXCMNJGB-UHFFFAOYSA-N 413.424 2.583 0 1 HFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)c2sccc2C)c1 61927915 JJFYQNZDZUOPCE-SFHVURJKSA-N 410.492 2.614 0 3 HFAF N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)C1 27556635 XWBPBLQMORFHBV-NSHDSACASA-N 403.360 2.644 0 1 HFAF COc1cccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1 49048961 DEKRTLNHJYBYMD-UHFFFAOYSA-N 412.425 2.837 0 1 HFAF CCOc1cc(CCNc2nc(N3CCC[C@@H](C(N)=O)C3)ncc2C)ccc1OC 82204343 YOPJWOCGUMQWNT-QGZVFWFLSA-N 413.522 2.549 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4ccc(OC)cc4)C[C@@H]23)cc1 95866343 KKMPSIUXWNLWCE-TVNDYIHASA-N 421.497 2.931 0 1 HFAF CS(=O)(=O)c1nnc(NC(=O)c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)s1 101501613 SGXGEMJRMFPPAU-TXEJJXNPSA-N 423.516 2.942 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4nccn4C)C[C@@H]3C2)n1 116822409 FSJYWJFWTBGKNF-QZTJIDSGSA-N 402.502 2.702 0 1 HFAF O=C(c1ccccc1-c1nnc[nH]1)N1C[C@@H]2CN(c3nc4ccccc4o3)C[C@H]2C1 116823182 UVDLYFSCZYKSSB-HUUCEWRRSA-N 400.442 2.821 0 1 HFAF COc1cc([C@@H](CN(C)C)Nc2nnnc3c(C(N)=O)cccc23)ccc1Cl 143354591 YRBXVESCSKRYGH-OAHLLOKOSA-N 400.870 2.501 0 1 HFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@H]3CCOC3)CC2)nc1)N1Cc2ccncc2C1 167993460 JHTJSLKCFYFOMF-SFHVURJKSA-N 419.485 2.677 0 1 HFAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2ccc3c(c2)OCO3)cc1 299839386 RCCBZHCGCLJHRU-CYBMUJFWSA-N 413.377 2.932 0 1 HFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C[S@@](=O)Cn1cc(Cl)cn1 587873350 XOGVICBQSHCNLM-HHHXNRCGSA-N 410.858 2.984 0 1 HFAF C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)C3CCCCC3)CC2)nn1 1772592256 DAFKUDKCWIPMSG-KRWDZBQOSA-N 407.584 2.640 0 1 HFAF Oc1ccc(N2CCN(C[C@H](O)COc3ccc(O)c4ccccc34)CC2)c(O)c1 1857569739 LVXYMPRZTXTBDS-KRWDZBQOSA-N 410.470 2.519 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5CNC[C@@H]5C4)cc3)sc2n1 1857586923 IWEJTEIEYIUJGO-CALCHBBNSA-N 421.570 2.815 0 1 HFAF Cc1cc(OCC(=O)NCC2CCC(C(=O)O)CC2)c2c3c(c(=O)oc2c1)CCC3 2113237 VWGGZKLSAOKBTB-UHFFFAOYSA-N 413.470 2.976 0 3 HFAF biogenic O=C(O)Cc1nn(Cc2nc(-c3c(F)cccc3Cl)no2)c(=O)c2ccccc12 13449041 BIFFYLDWOVSXTE-UHFFFAOYSA-N 414.780 2.914 0 1 HFAF O=CN1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1 27415385 PAKMUOFMBAPGIG-CQSZACIVSA-N 405.357 2.603 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(CCc2ccccc2)CCO1 27709499 SFTOTGBCNYASFB-MRXNPFEDSA-N 403.910 2.604 0 1 HFAF Cc1c(N2CCN(C(=O)NCc3ccccc3)CC2)c(=O)oc2cc(O)cc(O)c12 45374704 QGVMZSKQBYJUMH-UHFFFAOYSA-N 409.442 2.544 0 1 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)[C@H]1C=Cc2ccccc2C1 72139353 OXRGOVBVXVPZHD-FQEVSTJZSA-N 416.525 2.968 0 1 HFAF CCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccccc32)N1C(=O)C1CCCCC1 96908998 RXTNHOIPOYYCRW-UWJYYQICSA-N 402.516 2.903 0 1 HFAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)NCCF)[C@H](c1ccc(I)cc1)C2 101010389 TYMDLSGAYXMOMK-QKPAOTATSA-N 416.278 2.943 0 1 HFAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(CNC(=O)c4ccccc4)cc23)c1 168396741 BEGOPEDOCUSBOT-UHFFFAOYSA-N 406.467 2.807 0 1 HFAF CS(=O)(=O)Nc1ccccc1Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586950300 UGDSAKOXJMVLFK-UHFFFAOYSA-N 424.486 2.585 0 1 HFAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@]1(CF)CC(=O)c2cc(C)cc(N)c2O1 587381492 GCQGGVVKVPFURG-MGPUTAFESA-N 410.442 2.707 0 1 HFAF COc1cc2c3c(c1)O[C@@](C1CCCC1)(C1C(=O)OC(C)(C)OC1=O)[C@@H](C2)C3=O 587456174 SFPIXLACQZEUHO-RCDICMHDSA-N 400.427 2.824 0 1 HFAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1cnn(CC)c1)CC2=O 587476114 PEBQNUIQMCQMMB-OAQYLSRUSA-N 400.431 2.554 0 1 HFAF Nc1nc(-c2ccccn2)nc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n1 587662254 XURWPPMJOOEXDM-UHFFFAOYSA-N 411.400 3.021 0 1 HFAF CC(=O)Nc1ccc([C@@]2(C(O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587743414 OMYMKTISOWGPKX-APBUJDDRSA-N 423.282 2.635 0 1 HFAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2cnc3ccc(Cl)nn23)N1 962635845 KNTLWGKPLFRKFU-XHDPSFHLSA-N 412.755 2.970 0 1 HFAF Cc1cccc(-c2nnc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)o2)c1 1772649407 PRKYEWVCKHGIFQ-NFAWXSAZSA-N 410.434 2.714 0 1 HFAF CN1CCC(NC[C@@H]2O[C@@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@H]2O)CC1 2356316086 CYXPDXQFBYVEES-SJBKTWHCSA-N 403.498 2.616 0 1 HFAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@H]1C(=COC)C(=O)OC 2356452137 GOOQGTUGASFJCR-CPMLIZHXSA-N 414.502 2.709 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@@H]4c5cc(OC)c(OC)cc5N[C@@H]4[C@H]3C[C@@H]12 2356461095 VQMBBGRNTJZIFV-AKTVHQRUSA-N 414.502 2.768 0 1 HFAF COc1cc(=O)oc([C@H](O)C=CC=CC=C(C)[C@@H]2O[C@@]3(C)[C@H](C)O[C@@]2(C)[C@@H]3O)c1C 2356790660 FVGGRTZBOSGBFB-QZYWYHQWSA-N 418.486 2.745 0 1 HFAF O=S(=O)(O)[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)CCc1ccc(OCCO)cc1 2356829282 IWTIUZPWUKCFFV-LEWJYISDSA-N 422.499 2.632 0 1 HFAF O=C([C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12)N1CCC2(CC1)OCCO2 4077509 HRIFZMIRHKFBMZ-YADHBBJMSA-N 418.493 2.889 0 3 HFAF O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc21 9610505 MGZYMPZWADAMOM-UHFFFAOYSA-N 422.890 2.572 0 3 HFAF COC/C=C1\CN2[C@H]3C[C@@]45C(=Nc6cc(OC)c(OC)c(OC)c64)OC[C@@H]3[C@H]1C[C@H]25 59796401 NAVUUBORSSPTFW-OFGVPPILSA-N 412.486 2.689 0 3 HFAF CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1 95601967 VOICAQWJJPBEPU-LJQANCHMSA-N 406.490 2.707 0 3 HFAF CS(=O)(=O)n1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21 28470441 JFOWLBVJJJQNFR-UHFFFAOYSA-N 411.527 2.928 0 1 HFAF CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O 29037286 SEKFWEUZFWPIIW-UHFFFAOYSA-N 418.379 2.754 0 1 HFAF Cc1ccc(Cn2c(S(C)(=O)=O)nc3c(N(C)C)nc(C(F)(F)F)nc32)cc1 29390763 YJBZTFDWGZVDMA-UHFFFAOYSA-N 413.425 2.671 0 1 HFAF CSCC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1 33893092 YGNORQHUIRLCPO-PBHICJAKSA-N 415.540 2.820 0 1 HFAF biogenic Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C[C@@H]1OC[C@@H]([C@H]3OC(=O)C(O)=C3O)O1)O2 34059616 PTIOABLBCSZMQN-QHJLWRIMSA-N 406.431 2.786 0 1 HFAF CC1(C)C=C(C(=O)NCCNC(=O)COc2ccc(Cl)cc2Cl)C(C)(C)N1 40466869 CWKWFQMULQDHGV-UHFFFAOYSA-N 414.333 2.691 0 1 HFAF COc1cc(O)c2c(=O)c(OC)c(-c3cc(O)ccc3CC(=O)O)oc2c1OC 59771046 QLXHITSYJNILTR-UHFFFAOYSA-N 402.355 2.524 0 1 HFAF biogenic CC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](CC1CCCCC1)N2 82228026 IFEYELXRKFJOTN-SFHVURJKSA-N 414.481 2.920 0 1 HFAF COc1ccc(Cn2cnc3c4nc(=O)n(-c5ccc(OC)cc5)c-4ncnc32)cc1 95584786 FBZGDEOTDRCOJK-UHFFFAOYSA-N 414.425 2.543 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95703475 AKVWJNLHFWAHRF-IKTLCQPUSA-N 424.545 2.862 0 1 HFAF Cc1ccc(CN2CC(=O)N3[C@H](C2)[C@@H](c2ccc(Br)cc2)[C@@H]3CO)cc1 95866927 DVENCZWMURGYSR-SVFBPWRDSA-N 415.331 2.929 0 1 HFAF Cc1ccc(-n2c(CNS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)cc1 103194929 BNOIKKBVTADVKC-UHFFFAOYSA-N 420.494 2.755 0 1 HFAF C[C@@]1(c2cc(NC(=O)c3cnc(-n4cccn4)cn3)ccc2F)CCSC(N)=N1 148377380 OUKRQXJSFMAZTC-IBGZPJMESA-N 411.466 2.721 0 1 HFAF Nc1nc(NCCN2CCC(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12 221136627 WUOOFKSGLYZAKD-UHFFFAOYSA-N 404.478 2.653 0 1 HFAF in-vitro COc1cc(Br)c([C@@H](N)c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1OC 586974132 BUESDBPREDBZAI-OAHLLOKOSA-N 418.251 2.973 0 1 HFAF CCOc1nc(N2CCOCC2)sc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587449037 DCZHVWUBIDKYFK-CXAGYDPISA-N 402.472 2.876 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccccn2)N1 587848229 HNANUYRSHMFHQS-APPDUMDISA-N 413.312 2.806 0 1 HFAF CCOC(=O)C1C[C@H]2CC3(C[C@@H](C1)N2)c1c(ccc(OC)c1OC)C[C@@H](C)N3C 962634098 PUFZMCUXJZKEQX-XCWJXBGHSA-N 402.535 2.869 0 1 HFAF CCOC(=O)c1nn(C)c2c1C(C)(C)CC[C@]21c2ccsc2CCN1C(N)=O 962714027 QJJNKBQZSUPLQT-FQEVSTJZSA-N 402.520 2.910 0 1 HFAF CCOC(=O)[C@@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C(=O)O)Cc2cc(F)ccc21 962896334 CEQMIQCBTKRZII-CVDCTZTESA-N 424.428 2.937 0 1 HFAF CC[C@@]1(C2(C(=O)OC)CCOCC2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960451 GMBRVYRGFNEVKF-BFUOFWGJSA-N 417.836 2.792 0 1 HFAF COc1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)nc1 1772632430 FAOQHMUWUIPURU-FHGNATFXSA-N 419.532 2.690 0 1 HFAF COc1ccc(C(=O)O[C@@H]2[C@H](O)[C@](C)(O)CC[C@]3(O)[C@@H](C(C)C)CC[C@@]23C)cc1 2356406810 HNTFTOLMZPFJLG-QZGNAIIZSA-N 406.519 2.930 0 1 HFAF Cn1c(=O)cc(OCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc21 6746413 WMWOGZHGQYUIJW-UHFFFAOYSA-N 411.889 2.920 0 3 HFAF CCN(CCCNC(=O)Cn1[nH]cc2c3ccccc3nc-2c1=O)Cc1ccccc1 15943238 MOVSWUMYHQSMCA-UHFFFAOYSA-N 417.513 2.858 0 3 HFAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N[C@H]1CCc1ccccc1 61958886 ZAOIHSBGXSQCIY-FQEVSTJZSA-N 418.490 2.924 0 3 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)C1 4076871 GCKAISIIGFLDQR-AOIWGVFYSA-N 401.850 2.762 0 1 HFAF O=C(NCCN1CCOCC1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 4206403 MJLUNOFPXDJLQO-IEBWSBKVSA-N 419.934 2.942 0 1 HFAF CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@@H]1CCCO1 13489663 JASMTTLIMCQUTI-ROUUACIJSA-N 404.580 2.565 0 1 HFAF N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2)C1)Cc1cc(F)ccc1F 28820838 PUTRGMSPWZNXAA-QGZVFWFLSA-N 415.419 2.665 0 1 HFAF CCCNc1c2c(c(=O)n3c1-c1nc4ccccc4cc1C3)COC(=O)[C@]2(O)CC 40576791 MKWUHPUDFRAUAT-QHCPKHFHSA-N 405.454 2.902 0 1 HFAF O=S(=O)(c1ccc(O)cc1)N(C[C@@](O)(c1ccccc1)C(F)(F)F)C1CC1 72125892 ZOLOAWKFEBAUGC-QGZVFWFLSA-N 401.406 2.995 0 1 HFAF CC(C)n1cnc2c(Nc3cccc(-c4ncccn4)c3)nc(N[C@@H](O)[C@@H](C)O)nc21 103186812 XGRKGHCNVDZQGD-XCLFUZPHSA-N 420.477 2.719 0 1 HFAF Cc1cc(C)n(CC(=O)N2CCN(c3scnc3-c3nc4ccccc4[nH]3)CC2)n1 143770245 DLTKVWCOVGHZHZ-UHFFFAOYSA-N 421.530 2.849 0 1 HFAF CO[C@@]12C=C[C@]3([C@@H]4[C@@H](O)CC[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 169692703 DKJLFLVTHYALFV-NHACRCNWSA-N 421.537 2.774 0 1 HFAF O=C(NCc1ccc(Br)cc1)c1[nH]c(-c2ccc(F)cc2)nc(=O)c1O 205681223 ZFQIMJKKFWQMBK-UHFFFAOYSA-N 418.222 2.974 0 1 HFAF O=C(NCc1ncc(S(=O)(=O)c2ccccc2)cn1)c1cc2ccncc2s1 224969831 HVRLJWQJCJOVHQ-UHFFFAOYSA-N 410.480 2.849 0 1 HFAF O=S(=O)(N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1)c1cccc(Cl)c1 473247188 AZUCWBNHDWHDKW-YPMHNXCESA-N 416.894 2.874 0 1 HFAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3c(O)nc(N)nc3[nH]1)N2 587030173 AJJYHJSILVKHLN-VKDKVYATSA-N 403.493 2.768 0 1 HFAF CCOC(=O)C(C(=O)OCC)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593855 FKBASRBKKXGBQU-OPAMFIHVSA-N 414.410 2.855 0 1 HFAF COC(=O)C(=O)c1c(-c2ccn(C)n2)[nH]c2c1c(Br)cc1n[nH]cc12 587623584 WXMQMZIEHPTCQX-UHFFFAOYSA-N 402.208 2.563 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@]2(CC(N)=O)C(=O)O)N1 587750168 RSNYIQBROWNEHU-KTTLUUMZSA-N 413.287 2.838 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2C(c2nccn2C)(c2nccn2C)N1 587755022 NXUHAWMSARHJSO-LLVKDONJSA-N 404.287 2.881 0 1 HFAF C=CCNc1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)s1 7096603 DDMKRAJBPXNYIB-UHFFFAOYSA-N 405.549 2.586 0 1 HFAF biogenic CN1CCN(S(=O)(=O)c2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1 13588777 SAABNBWPYRMLHN-UHFFFAOYSA-N 422.510 2.613 0 1 HFAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@@H](c2ccccc2F)O1 28974319 AXSGBXIHPORTRP-POXGOYDTSA-N 407.342 2.893 0 1 HFAF FC(F)(F)c1nc(NCCOc2ccccc2)c2nnn(C[C@H]3CCCO3)c2n1 84690272 QYQKIPNURWHIAS-CYBMUJFWSA-N 408.384 2.910 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(Cc2cc(F)ccc2F)C1 95796089 KHTFWCUGMOEGDY-LJQANCHMSA-N 413.468 2.855 0 1 HFAF NS(=O)(=O)c1c(F)cc(F)cc1NS(=O)(=O)c1cccc(Cl)c1Cl 149326707 DMPJMEGOWQUUQO-UHFFFAOYSA-N 417.242 2.720 0 1 HFAF O=C([C@H]1CCCO1)N1CCN(C[C@@H](NCc2ccccc2)c2ccc(F)cc2)CC1 198329060 YGAVYVPHWNYWGB-DHIUTWEWSA-N 411.521 2.980 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4ccccc4Cl)nc23)N1 205028951 UUBOWWIUNGSGCT-CHHVJCJISA-N 423.864 2.749 0 1 HFAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)c2ccc(N)cc2)CC(=O)O1 253642261 VCLOPZLUZIRWJP-MQRJKHCQSA-N 421.559 2.555 0 1 HFAF Cc1ccc(-c2nnc(SCc3nc4cccc(S(N)(=O)=O)c4[nH]3)n2C)cc1 586966045 ZTJNEHHJEQLVLH-UHFFFAOYSA-N 414.516 2.607 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)c2c(O)ccc(N)c2C(=O)c2c(N)ccc(O)c21 587389941 MWSVZBCOVYXEPM-UHFFFAOYSA-N 417.421 2.606 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581320 VVOOUZGVWGBKPX-VGOFRKELSA-N 406.394 2.777 0 1 HFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ccc(C(=O)O)o1 963138465 HVWMQBXUNICZOR-YPMLDQLKSA-N 408.432 2.944 0 1 HFAF O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCC[C@@H]1c1ccccn1 1772624374 NUQJREOZCWPXCP-HXUWFJFHSA-N 408.506 2.778 0 1 HFAF CC(C)=CCC/C(C)=C/Cn1cc(CC(C)(P(=O)(O)O)P(=O)(O)O)nn1 1857537513 GYDWCQXCCIWZQO-MDWZMJQESA-N 407.344 2.585 0 1 HFAF O=C(c1nc2ccccn2c1CNCCn1ccc2ccccc21)N1CCOCC1 13596613 RTXNWBPKHYNLEP-UHFFFAOYSA-N 403.486 2.551 0 3 HFAF Cn1cc(CCC(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)cn1 13596999 XZGWWESUCLOILK-INIZCTEOSA-N 418.488 2.966 0 3 HFAF CC(=O)N1N/C(=C2/C(=O)N=c3ccc(C)cc3=C2c2ccccc2)C[C@@H]1c1ccco1 103761436 RYPIXSCXHJMLJH-KWLPWJRRSA-N 411.461 2.699 0 3 HFAF O=C(NCC1CCOCC1)c1csc(N2CCN(Cc3ccccc3)C2=O)n1 205230133 SNERIUKBHBCQOY-UHFFFAOYSA-N 400.504 2.742 0 3 HFAF CCN(CCO)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 2568174 IRYBKIZHCXMFFO-UHFFFAOYSA-N 403.885 2.977 0 1 HFAF biogenic COC(=O)c1c(O)cccc1OC[C@@H](O)Cc1cccc(-c2cc(C(=O)O)no2)c1 14954234 YJXPYYZKLHGZSF-AWEZNQCLSA-N 413.382 2.514 0 1 HFAF O=S1(=O)CCN(c2ccc(Nc3ncc4ccn(-c5ccccn5)c4n3)cc2)CC1 14954932 IADBDKSADXUIBX-UHFFFAOYSA-N 420.498 2.794 0 1 HFAF CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4cccc(O)c4)ccc23)CC1 22930706 OVTRGRMOTBJXKF-UHFFFAOYSA-N 408.506 2.687 0 1 HFAF CN1CCC[C@@H]1NCNc1ncccc1-c1nnc(Nc2ccc3c(c2)OCCO3)o1 28570678 ABACDXNMFUNGJH-GOSISDBHSA-N 423.477 2.657 0 1 HFAF Cc1ccc(NC(=O)c2cccc(S(N)(=O)=O)c2)cc1C(=O)Nc1cccnc1 40917826 GEMRFHQVHJNLQO-UHFFFAOYSA-N 410.455 2.542 0 1 HFAF Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2c[nH]c3cccc(F)c23)C2CC2)cc1=O 72175004 HAHYRGODQYUCPB-MOPGFXCFSA-N 422.504 2.890 0 1 HFAF Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=S 82152799 VATKQWWQEVEVTL-ARFHVFGLSA-N 419.894 2.647 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC(C)C)ccc2OC[C@@H](C)N(C)C[C@H]1C 95688824 PIHZSTWBUFPGGZ-JXXFODFXSA-N 420.554 2.652 0 1 HFAF COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(F)c1F 96910137 VHHPCGFDBOEVKQ-UHFFFAOYSA-N 411.416 2.997 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](C(=O)O)C(C)C)C(=O)OC2 96937329 KGOFUHNHMOROMR-NORHQAJESA-N 419.474 2.874 0 1 HFAF NC(=O)CCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1 103229067 AYIHRTIHCFRHKZ-UHFFFAOYSA-N 401.879 2.925 0 1 HFAF O=C(Nc1ccc(N2CCCCC2)cc1)[C@@H]1C(=O)N[C@H](CCc2ccccc2)C1=O 169727255 LGNMJXRHUNBAQU-NHCUHLMSSA-N 405.498 2.932 0 1 HFAF O=C(N[C@H](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(=O)O)OCc1ccccc1 587202350 HTDYNVJPSQXALS-CYBMUJFWSA-N 419.340 2.807 0 1 HFAF O=C(O)[C@H]1[C@@H]2C[C@@H](C[C@@]23NC2(CC2)Cc2ccc(Br)cc23)[C@H]1C(=O)O 961317056 DXRLYGFCURPSNG-CMPFRYPGSA-N 406.276 2.764 0 1 HFAF CCOC(=O)C1=C[C@@]2(NC[C@@H]3CC(=O)N(C)c4cccc2c43)c2ccc(O)cc2O1 963020248 DVYBVOIBAVYDCX-ZAMGYDSWSA-N 406.438 2.529 0 1 HFAF C[C@H](CCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O 2356558342 WDFCEBWMCPQIFZ-UENCESEISA-N 404.544 2.985 0 1 HFAF CC[C@H](CC[C@@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC 2356747321 JKSZXOVMARBQHI-QRQLOZEOSA-N 423.554 2.566 0 1 HFAF COc1ccc(CNC(=O)CN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)cc1 6750277 GDTTWPKWKYDLBL-NRFANRHFSA-N 403.438 2.873 0 3 HFAF CCN(CC)C(=O)Cn1cnc2sc(C(=O)NC3CCCCC3)c(C)c2c1=O 2500402 JMDCXWGHPXIWQB-UHFFFAOYSA-N 404.536 2.697 0 1 HFAF COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1 4971508 OLVKXCOIKRYIDX-UHFFFAOYSA-N 400.500 2.863 0 1 HFAF C[C@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCCC(=O)O)c1ccccc1 5026268 OIUCZNMRBHIQDS-HNNXBMFYSA-N 416.499 2.870 0 1 HFAF Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)COc1ccccc1)CC3 82196235 TYWMYFCXWFWNNF-UHFFFAOYSA-N 414.465 2.892 0 1 HFAF CN1CCN([C@H]2C[C@@H](c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn43)C2)CC1 102827780 XZXKWOPCADADEH-QAQDUYKDSA-N 401.518 2.953 0 1 HFAF Cc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3OCC(F)F)c12 139898378 OGPDXVALSLJRDN-UHFFFAOYSA-N 409.418 2.504 0 1 HFAF O=S(=O)(c1cn([C@@H]2CCCNC2)c2ncccc12)[C@H]1C(Cl)=N[C@@H]2SC=CN12 169720150 YWSGCZJPNJQWOG-NVGVWMPQSA-N 423.951 2.515 0 1 HFAF CO[C@H]1CC[C@H](n2c(=O)c(-c3ccc(N(C)C)nc3)cc3c(C)nc(N)nc32)CC1 261192019 ZNNPMVFPQYQPKR-WKILWMFISA-N 408.506 2.940 0 1 HFAF O=c1sc2cc(S(=O)(=O)Nc3ccccc3)ccc2n1CCN1CCCC1 299865364 NNSUNUASDUHCMF-UHFFFAOYSA-N 403.529 2.960 0 1 HFAF CN(Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)S(=O)(=O)c1cccnc1 586928443 BKKLKGANKKSHCK-UHFFFAOYSA-N 421.351 2.828 0 1 HFAF Cc1cc(F)c2nc(-c3nn(CC(=O)O)cc3I)[nH]c2c1 587184555 BTZGBAWFCNPGEZ-UHFFFAOYSA-N 400.151 2.563 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@@]2(CC(N)=O)C(=O)O)N1 587750172 RSNYIQBROWNEHU-YZOQQBSESA-N 413.287 2.838 0 1 HFAF COCCCn1nccc1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963135115 DCFCUPPWDQFDLE-HUUCEWRRSA-N 422.507 2.712 0 1 HFAF COc1ccc2c(c1OC)[C@@]1(CCc3n[nH]cc31)N(C(=O)c1ccccc1N)CC2 963135890 DGGNRBGHXWOMQR-QHCPKHFHSA-N 404.470 2.897 0 1 HFAF CC1(C)CCC[C@]2(C)[C@@H]1[C@H](OC(=O)C=CC=CC=CCO)C=C1COC(=O)[C@@]12O 2356316289 RZHIXKSBFYAPPM-BAJOOJPFSA-N 402.487 2.620 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NCc2ccc(Cl)cc2)C[C@H]1O 2356397785 IKVZJSNCJSWPBO-MYGLTJDJSA-N 424.932 2.882 0 1 HFAF Cc1ccc(CN2C[C@@H](N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)cc1 72138265 ZLWKXIHKRIZIFU-HSZRJFAPSA-N 413.587 2.635 0 3 HFAF O=C(c1nc(C(F)(F)F)[nH]c1-c1ccccc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 72141350 LXBHWMNHHBVRTI-CQSZACIVSA-N 422.407 2.559 0 3 HFAF CSCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 4612066 AXUZAFPETNVTND-MSOLQXFVSA-N 402.516 2.949 0 1 HFAF Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 6818482 JLDXQLGVTCVDEL-UHFFFAOYSA-N 401.463 2.749 0 1 HFAF O=C(c1cccc(Cl)c1)N1CCC[C@H](Cn2cc(C(=O)N3CCCC3)nn2)C1 12026480 AQRVTBBREGHXSI-HNNXBMFYSA-N 401.898 2.720 0 1 HFAF COc1cc(-c2oc3c(OC)c(OC)cc(O)c3c(=O)c2O)cc(OC)c1OC 15271727 PWSIZBCQPSUYBS-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc(C(=O)O)c(C=O)c1O2 26642387 FXPGXEFCMZHWPO-DXORJMCXSA-N 418.486 2.781 0 1 HFAF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2[C@@H]3O[C@@H]3[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]21 28824250 QBIRIYASLUPKQB-DFKPTBNOSA-N 414.498 2.980 0 1 HFAF COc1ccc(CCNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1 35272231 KRNSTVMZJJNREA-IBGZPJMESA-N 420.517 2.779 0 1 HFAF COc1ccc([C@@H]2C=C(c3cc(OC)c(OC)c(OC)c3)NC(=S)N2)cc1O 40845388 XEHABTXUXJLDBI-ZDUSSCGKSA-N 402.472 2.987 0 1 HFAF CC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1 42887757 KWQQYOALARJKSN-UHFFFAOYSA-N 407.478 2.526 0 1 HFAF C[C@H](O)c1cc(C(=O)NCCN(C)C)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1 66263047 VLXVIHWVAOGBHS-NSHDSACASA-N 416.507 2.613 0 1 HFAF COC1(CO)CCN(c2c3c(c(C(N)=O)c4nc5ccccc5n24)CC(C)(C)C3)CC1 72317887 DXURGMVDLUXIPT-UHFFFAOYSA-N 422.529 2.689 0 1 HFAF Cc1c(C)c2ccc(OCc3nnc(SCCN4CCOCC4)o3)cc2oc1=O 95579143 FQNLREZCRMGMJV-UHFFFAOYSA-N 417.487 2.796 0 1 HFAF CCO[C@@H]1OC(C(=O)N2CCCC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO 95868013 CRJYTNVASVZXSZ-DRSNIGMVSA-N 403.475 2.787 0 1 HFAF COC1=Nc2ccccc2C2=N[C@H](CN3CCN(c4cccc(OC)c4)CC3)CN12 100740240 WNEXUODPGHXWKX-QGZVFWFLSA-N 405.502 2.596 0 1 HFAF COc1ccc2c(c1C)CCc1ccc(-c3cncnc3)cc1[C@@]21N=C(N)N(C)C1=O 136762342 AZBRBAZMRUMCGI-DEOSSOPVSA-N 413.481 2.590 0 1 HFAF NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)CCc1ccc2ccccc2c1 146462872 JNOQAKBQORYZSW-UHFFFAOYSA-N 408.476 2.611 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299882391 PQTSJGQZCHGVPG-RCZSKKKRSA-N 421.497 2.962 0 1 HFAF COc1cc(Br)cc(C=O)c1OCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586979582 GDUFQRHISVZNMV-UHFFFAOYSA-N 412.631 2.533 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 587403665 KCWQVMSPKSWTKH-DEOSSOPVSA-N 417.417 2.934 0 1 HFAF O=C(O)c1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C(=O)N2 587598910 YWXWVPXZBUWOKV-HTAPYJJXSA-N 403.346 2.900 0 1 HFAF O=C1[C@H]2C[C@@H](CN2C(=O)c2cncnc2)Oc2ccccc2N1Cc1ccccc1 2356302235 PJXOJQQJTMCPAN-AZUAARDMSA-N 400.438 2.686 0 1 HFAF CC(C)=C1NC[C@H](C[C@@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O 2356325404 ORLYCPMTZCIIJO-PSLXWICFSA-N 402.454 2.522 0 1 HFAF CC=C1CN2[C@@H](OC)C[C@@]34C(=Nc5cc(OC)c(OC)cc53)[C@H]2C[C@H]1[C@@H]4C(=O)OC 2356588665 ZQAAOVXXPGHCTN-ZZZLWRASSA-N 412.486 2.844 0 1 HFAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN(C)CCN(C)C)c1 2356871198 XYKRIRZNNBNNRT-HBFSDRIKSA-N 419.639 2.734 0 1 HFAF COc1ccc(CN(CCN2CCOCC2)C(=O)c2cc(F)cc(F)c2)cc1OC 201474071 JJTRYPWMNLFUCS-UHFFFAOYSA-N 420.456 2.957 0 3 HFAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)C1 4076879 GCKAISIIGFLDQR-LNLFQRSKSA-N 401.850 2.762 0 1 HFAF COc1ccc(Cn2c(=O)c3c(nc4ccccn43)n(Cc3ccccc3)c2=O)cc1 13475111 RLTXMMRGUODGAP-UHFFFAOYSA-N 412.449 2.916 0 1 HFAF CN1C(=O)[C@@H](Cc2c[nH]c3cccc([N+](=O)[O-])c23)N(C)C(=O)[C@@H]1Cc1ccccc1 14765808 GJJXGBLNXDIHIQ-RBUKOAKNSA-N 406.442 2.529 0 1 HFAF biogenic COC(=O)[C@H](Cc1ccc2c(c1)OCO2)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC 15268402 YKLDSNGNWJIDLS-HZPDHXFCSA-N 414.410 2.508 0 1 HFAF biogenic COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3cncnc3)c2=O)cc1 25410764 XKZITSNJOCHIBN-WBVHZDCISA-N 402.454 2.573 0 1 HFAF biogenic COc1ccccc1[C@H]1C2=C(O)c3ccccc3C2=Nc2c1c(=O)n(C)c(=O)n2C 104041492 GYFJSSQDHNHNQL-INIZCTEOSA-N 401.422 2.642 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4nc(C)no4)C[C@H]3C2)n1 116824774 WGQYHISUHMQGGA-IRXDYDNUSA-N 404.474 2.660 0 1 HFAF CO[C@@]12C=C[C@]3([C@H]4[C@@H]1CC[C@H]4O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 169692699 DKJLFLVTHYALFV-ZVJQHZNQSA-N 421.537 2.774 0 1 HFAF Cc1ccc(N2CCCN(CC(=O)NC3C4CC5CC(C4)CC3C5)S2(=O)=O)cc1 218849337 WMHFKNCMSQXCKI-UHFFFAOYSA-N 417.575 2.693 0 1 HFAF CCCCCNC(=O)CC(=O)NC[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253633940 KYNYWAMBMSGLAA-AJBZPWHZSA-N 408.539 2.794 0 1 HFAF O=C(Nc1nc2cccc(-c3ccc(CNC(=O)C(F)(F)F)cc3)n2n1)C1CC1 299826714 MPBHPDLHHIZHAH-UHFFFAOYSA-N 403.364 2.923 0 1 HFAF CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(Br)c(F)c(F)c2[nH]1 587204294 OWIZKMGWVAITHQ-SECBINFHSA-N 403.227 2.682 0 1 HFAF CCOC(=O)C1=CN(C)C(=O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587769480 BEFYQGLURNGXOU-YPMLDQLKSA-N 411.271 2.627 0 1 HFAF CN1C(=O)[C@H]2[C@@H](N=C(Oc3ccc(Cl)cc3)N2Cc2cccc(F)c2)N(C)C1=O 1772608315 GKVNDCOBHVFRFM-SJORKVTESA-N 416.840 2.948 0 1 HFAF c1cncc(-c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccncc3)n2)c1 1857609768 AGASIYCHLOAQQU-UHFFFAOYSA-N 402.502 2.902 0 1 HFAF Cc1c(C(=O)N2CC(C)(C)OC(C)(C)C2)cnn1-c1nc(O)c2sccc2n1 1857610023 ASGWYPDMNAQCEA-UHFFFAOYSA-N 401.492 2.921 0 1 HFAF O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(C(=O)O)cc3)c2N1 1911585951 DOHBUQHEVWYOKI-NRFANRHFSA-N 422.828 2.863 0 1 HFAF C[C@]1(O)CCN(C(=O)C2CCOCC2)[C@@H](c2ccccc2)[C@H]1NC(=O)C1CCCC1 2356523430 RBEKYDNIEUAPRN-IMSXRSKXSA-N 414.546 2.813 0 1 HFAF CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccccc3Cl)ccc21 4971608 UOTOHCUOKLNITQ-UHFFFAOYSA-N 420.918 2.729 0 1 HFAF O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 5444663 WLSHBMZDASMLPX-GJYPPUQNSA-N 418.515 2.555 0 1 HFAF C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4cccnc4)ncnc32)[C@H](O)[C@@H]1O 13809508 FFBULMGRNCLAGN-ZYFHONAXSA-N 403.442 2.876 0 1 HFAF CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(OC(F)(F)F)cc1Cl 28473327 KZXLZOGORUOUNE-UHFFFAOYSA-N 409.796 2.620 0 1 HFAF CCCNC(=O)c1csc(NC(=O)c2ccc3[nH]c4c(c3c2)[C@H](C)CNC4=O)n1 28902387 LZBQQQTVRKBMOH-SNVBAGLBSA-N 411.487 2.863 0 1 HFAF CC1(C)CCc2ccc(O)c(C(=O)c3c(O)cc4c(c3O)[C@]3(O)C=CO[C@H]3O4)c2O1 31164991 GFBUSXWPYWINGV-RBBKRZOGSA-N 412.394 2.588 0 1 HFAF biogenic CN(CC(=O)NCCCN1CCCC1)C(=O)c1csc(Nc2ccccc2)n1 82085760 HHSVCEZSIZXLSU-UHFFFAOYSA-N 401.536 2.561 0 1 HFAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1)NCc1cccc(F)c1 95907674 WZBRFFSCCRUACF-AQNXPRMDSA-N 415.465 2.562 0 1 HFAF CNC(=O)[C@H]1CCN(C(=O)c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)C1 144757516 MEFHTLOKAFQSJM-RNODOKPDSA-N 404.388 2.673 0 1 HFAF CCCNc1c(N[C@@H](Cc2ccc(-c3ccccc3OC)cc2)C(=O)O)c(=O)c1=O 147733848 JDKBKYKEZKADAZ-KRWDZBQOSA-N 408.454 2.888 0 1 HFAF CC(C)(O)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707023 NQSGAMLTVKTWNA-MRXNPFEDSA-N 404.470 2.841 0 1 HFAF Cc1c(F)cccc1Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205047688 ZXKBSXWNPSPXAO-CHHVJCJISA-N 407.409 2.675 0 1 HFAF Cc1ccc(OCC(=O)Nc2ccc(I)cc2C(N)=O)cc1 473112062 CQXYCMNYOGJXHD-UHFFFAOYSA-N 410.211 2.716 0 1 HFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586961514 JRRJTWHVGAXDRP-YFKPBYRVSA-N 410.253 2.955 0 1 HFAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3c(O)nc(N)nc3[nH]2)c1 587051082 UHOZAMZFSMNQJR-VOTSOKGWSA-N 415.841 2.685 0 1 HFAF Nc1ncc(-c2cc(N3CC[C@@]4(CCOC4)C3)nc(N3CCC3)n2)cc1OC(F)F 653758387 RBWRVNPDNINKKR-HXUWFJFHSA-N 418.448 2.549 0 1 HFAF Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2N=C(N3CCOCC3)NC(=N)N2)cc1 1857575224 ZVRANUFPQZBODP-NRFANRHFSA-N 415.501 2.662 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NCc2ccccc2Cl)C[C@H]1O 2356288297 AEPXVVGSWLYBQJ-BLKABHOGSA-N 424.932 2.882 0 1 HFAF O=C(O)C[C@@H]1CCN(C(=O)C2CCOCC2)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 2356302681 OKNWNIUOZCAOEM-LSDHHAIUSA-N 403.454 2.611 0 1 HFAF CC[C@H](C)NC(=O)C1=CNN2C1=N[C@H](c1ccc3c(c1)OCO3)C[C@H]2C(F)(F)F 136641927 DNFAXSOUWOPUQM-NKFCBESUSA-N 410.396 2.808 0 3 HFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)C1CCCCC1 198622884 QQTWPVCFYJCNLU-LEWJYISDSA-N 411.546 2.865 0 3 HFAF Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NC[C@H]4CCCO4)=CC3=N2)cc1 263592309 PFGVHWMDPDJUOX-VYDXJSESSA-N 408.424 2.769 0 3 HFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(C)=O)CC(C)(C)O2 2487211 MTZUWFRWZUMYQU-MJGOQNOKSA-N 406.523 2.675 0 1 HFAF CN1C(=O)N[C@@H](c2ccc(O)cc2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 4100622 QFDNUFFOHGSKGW-WWGRRREGSA-N 400.378 2.900 0 1 HFAF CC(=O)[C@H]1[C@H](OC[C@H](O)CO)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 40898697 OJRBOIBGIOSXAN-MXCNJULGSA-N 408.579 2.944 0 1 HFAF Cc1cc(C)cc([C@@H](O)c2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1 72127566 NNTQIAILNOMATN-HXUWFJFHSA-N 400.862 2.968 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CN(C(=O)c2ccccc2F)C1 95864750 DMDRYOVUEQJZAY-FQEVSTJZSA-N 423.488 2.699 0 1 HFAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1 96941630 CFNJNORJFPCENA-MUGJNUQGSA-N 424.451 2.569 0 1 HFAF COCC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 101011892 MGSKCMAFXTVVHJ-HOIFWPIMSA-N 414.527 2.743 0 1 HFAF COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CC(F)(F)C5)c34)cnn2C)cc1 169697343 SGYMVLNIJLKYIS-UHFFFAOYSA-N 411.416 2.964 0 1 HFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Cl)cc2)cs1 299880902 NBIFQMLLDFICIO-UXLLHSPISA-N 407.923 2.698 0 1 HFAF COC(=O)c1cc2[nH]c(CCS(=O)(=O)c3ccc4c(c3)CCC4)nc2cc1OC 586921114 YFQAPGPDXFIIPX-UHFFFAOYSA-N 414.483 2.863 0 1 HFAF COC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2n1 586952373 CKBCCJKVLGFPSA-UHFFFAOYSA-N 415.456 2.669 0 1 HFAF O=C1C[C@@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)CN1Cc1ccc(F)cc1F 587150345 SPKCLQXSZWOQSF-LLVKDONJSA-N 407.398 2.604 0 1 HFAF Nc1ncc([C@H]2CCC(=O)NC2)nc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1 1772646367 BJKCAEUBPRBYRZ-INIZCTEOSA-N 419.460 2.789 0 1 HFAF CN1[C@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@H]2[C@H]1CCN2Cc1cccs1 2356812108 BRZGDXLBKVVNQA-YFVAEKQCSA-N 412.559 2.540 0 1 HFAF Cc1cc(O)c2c(c1Br)[C@]1(OC2=O)Oc2cccc(C(=O)O)c2C1=O 2356843762 NPDRNVRLCFOBNU-QGZVFWFLSA-N 405.156 2.760 0 1 HFAF Cc1cc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)c2)no1 645323 AMAKDQNDNCQEJM-UHFFFAOYSA-N 401.400 2.734 0 3 HFAF CC(C)(C)c1noc(-c2cc(Br)ccc2F)c1C(=O)NC[C@@H](O)CO 776264 ZJOLVVUDFWTFHQ-SNVBAGLBSA-N 415.259 2.624 0 1 HFAF O=C1NC(=O)[C@H](Cc2ccc(OCCNC(=S)Nc3ccccc3)cc2)S1 3786999 ZGCDQLUFPWFOIW-INIZCTEOSA-N 401.513 2.946 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c(CCC(C)(C)O)c1O 14648433 VWFRXWXODSJBIF-UHFFFAOYSA-N 402.399 2.995 0 1 HFAF biogenic COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)C1=O 15955436 YLBJKRLISOVKMG-AUSIDOKSSA-N 419.481 2.508 0 1 HFAF biogenic O=C(c1ccc(-c2ccc3oc(CCN4CC[C@H](O)C4)cc3c2)nc1)N1CCOCC1 27760175 OPORWMPRRDKQPR-FQEVSTJZSA-N 421.497 2.576 0 1 HFAF O=C(O)[C@H]1CN(C2CC2)c2c(ccc(-c3cc4n(c3)CCNC4)c2OC(F)F)C1=O 45291508 YQYGFAXJEVYLPB-INIZCTEOSA-N 417.412 2.726 0 1 HFAF COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC(=O)[C@H]23)ccc1O 59586147 GVZDMHMTKCLEIO-TVJWEXTRSA-N 402.399 2.725 0 1 HFAF biogenic,in-vitro COCCCNC(=O)[C@@H]1CCCN1c1nc(-c2ccc(OC)cc2OC)cs1 82195547 BPFFGBGLPWNSCN-KRWDZBQOSA-N 405.520 2.949 0 1 HFAF O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCC1 101584492 ITWJZICNFXKTSL-QRIIEHQUSA-N 412.534 2.614 0 1 HFAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)c1 586937407 ZVCNPIGRYPRCGL-UHFFFAOYSA-N 408.793 2.707 0 1 HFAF COc1cc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)ccc1OCC(=O)NC(C)C 587221618 ICUHMJACWKHCAT-UHFFFAOYSA-N 410.474 2.844 0 1 HFAF COC(=O)CC[C@]1(C(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349455 IMGNVPONTFNBGW-NQIIRXRSSA-N 402.374 2.755 0 1 HFAF COc1ccc2c(c1I)CCc1cc3c(O)nc(O)nc3nc1-2 587369688 NMJODAQNZWVGSX-UHFFFAOYSA-N 421.194 2.815 0 1 HFAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1ccnn1CC)CC2=O 587482019 YQVBWLHAPPJBNT-OAQYLSRUSA-N 400.431 2.554 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCCNS(=O)(=O)C1CC1 587606407 HUYCXENUEBZWKW-WMZOPIPTSA-N 403.456 2.584 0 1 HFAF C[C@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(CCO)c3)nc21 1857614629 WIBDVMYIRNQDSL-CYBMUJFWSA-N 403.421 2.979 0 1 HFAF Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCC2)cc1 1857751176 WFPLZNYCSSUAGZ-LJQANCHMSA-N 414.531 2.755 0 1 HFAF COC(=O)[C@@]12CO[C@H](O)[C@@]3(CC[C@@H]1OC(C)=O)[C@@H]1Cc4occc4[C@H](C)[C@H]1CC[C@@H]23 2356486826 FPDAFBQOLXOEHH-JMIOHFSZSA-N 418.486 2.802 0 1 HFAF C[C@@H]1CCCC=CC=C[C@H](O)C[C@H](O)[C@@H](O)C=CC=C[C@H](O)CC=CC=CC(=O)O1 2356716481 NRAXHZVAYZPXKQ-VROINQGHSA-N 418.530 2.663 0 1 HFAF COc1ccc(N2C(=S)N(CC3CCCCC3)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@@H]4O)[C@H]32)cc1 2356857682 SLOJDIWAROQOBE-KNJMJIDISA-N 416.543 2.726 0 1 HFAF CC(=O)[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)C(=O)c1cccs1 205860064 OZQWPVSUYMLGOP-LJQANCHMSA-N 412.511 2.976 0 3 HFAF O=C(NCCO)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049198 TXYAYGMASPPZFX-NVXWUHKLSA-N 407.239 2.789 0 1 HFAF N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(NCCN)c3)n2)c1 13474072 ZVDSLRVMLRQJHG-UHFFFAOYSA-N 423.429 2.725 0 1 HFAF CCCC[C@@H](C)C[P@](=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O 26188795 MTIIPEWHMHPWME-PMPSAXMXSA-N 406.460 2.588 0 1 HFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2[C@@H]1C(=O)O 29567410 XGYXZZNEBKNVOA-ORYQWCPZSA-N 424.497 2.697 0 1 HFAF COc1ccc([C@@H](O)[C@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC 35242226 YHXRGUWLQJECEW-RZTYQLBFSA-N 404.459 2.751 0 1 HFAF biogenic,in-vitro CN1CCN(c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)C1=O 40845967 CYVHFETYRROQFP-UHFFFAOYSA-N 420.404 2.987 0 1 HFAF CC[C@H]1CN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CC[C@H]1C(=O)O 58632737 MQOJTCBESRAKQA-GXTWGEPZSA-N 416.478 2.689 0 1 HFAF in-vitro Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21 64454230 IKUNVINCAHHDMJ-UHFFFAOYSA-N 406.511 2.969 0 1 HFAF CCc1nc(C(=O)N(C)CC(=O)NCc2cccc(OC(F)(F)F)c2)cs1 82073771 DMMMFUYRGIESAI-UHFFFAOYSA-N 401.410 2.993 0 1 HFAF O=C(Nc1cc(-c2ccn[nH]2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1cscn1 84723783 UFIHOFMGHSWUFF-SFHVURJKSA-N 420.498 2.561 0 1 HFAF O=C1N[C@H](Cc2ccccc2)COCc2cn(nn2)CC[C@@H]1Cc1cccc(F)c1 95663051 XYBJQDHELIASLV-TZIWHRDSSA-N 408.477 2.924 0 1 HFAF O=C1CN(Cc2ccc(F)cc2)C[C@@H]2[C@H](c3ccc(Br)cc3)[C@@H](CO)N12 95867000 HBIHNORSJXROMV-GGPKGHCWSA-N 419.294 2.759 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4ccn[nH]4)C[C@@H]3C2)n1 116825279 WWMCPSOGOQDQPZ-HZPDHXFCSA-N 406.465 2.831 0 1 HFAF N#Cc1nc(C(=O)NCC2(C(=O)O)CCC2)c(O)c2ccc(Oc3cccnc3)cc12 147402866 NYIXYQZNDODKLM-UHFFFAOYSA-N 418.409 2.984 0 1 HFAF CCOC(=O)C1=C(COC)N=C(C)[C@@H](C(=O)OC)[C@H]1c1cccc(-n2ccnc2)c1 169714477 LZJQGHANHHDMBC-RTBURBONSA-N 411.458 2.683 0 1 HFAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586962141 BKXPFDXCIRWNKD-AWEZNQCLSA-N 407.521 2.861 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2c1 587119724 VEXWDTIRRHGXJC-UHFFFAOYSA-N 413.425 2.954 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cc(OC)ccc2OC)CC(=O)c2cc(C)cc(N)c2O1 587398717 HEZDDUVTWCKKBU-JOCHJYFZSA-N 413.426 2.587 0 1 HFAF COC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438059 MWJYUYSBNPEELD-IECBHUPTSA-N 407.466 2.877 0 1 HFAF CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12N[C@@H]1CC[C@@H]1c1ccc(OC)cc12 962990973 CODTVRIEWWZUCS-ITBLURSFSA-N 402.491 2.781 0 1 HFAF Cc1ccc(CN2C[C@@H](C)[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 1772577387 DEYHKEDGDQQMMT-APWZRJJASA-N 407.518 2.856 0 1 HFAF COC(=O)c1c[nH]c2cc(N3CCN(Cc4ccc(OC)cc4)CC3)ccc2c1=O 1772588696 JPMSHCNRBRIECD-UHFFFAOYSA-N 407.470 2.646 0 1 HFAF Cc1nc2c(N3CCOCC3)nccn2c1NCc1ccccc1-c1cnn(C)c1 1772590923 ZAJFPYQXNKVVDG-UHFFFAOYSA-N 403.490 2.887 0 1 HFAF C[C@H]1CN(C(=O)c2nsc3cc(N=c4[nH][nH]c5cccnc45)ccc23)C[C@H](C)O1 1857578978 CLYLXPWSTOHYFP-RYUDHWBXSA-N 408.487 2.983 0 1 HFAF O=C(NCc1ccccn1)c1coc(C2CN(CCc3nc4cccc(F)c4[nH]3)C2)n1 1857607087 JYMBVWAPSNYLHL-UHFFFAOYSA-N 420.448 2.657 0 1 HFAF CN[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1C(=O)O 2356532680 UBDWLHPISVQREF-VQTJNVASSA-N 411.502 2.685 0 1 HFAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCO)c(OC)c1 4310381 NYVPRBNYZHTCHG-HKUYNNGSSA-N 404.850 2.558 0 1 HFAF CS(=O)(=O)c1ccc(-c2cc3c(cc2CN2CCCC[C@H]2CO)OCO3)cc1 13530485 QGYKCXKHWDYHLL-KRWDZBQOSA-N 403.500 2.833 0 1 HFAF N=C(N)NCCCC(=O)Nc1ccc(S[C@H](CC(=O)O)c2cccnc2)cc1 13589329 SQYKYUHHUCPDDI-MRXNPFEDSA-N 401.492 2.591 0 1 HFAF CC[C@]12C=CCN3CCc4c(n(c5cc(OC)c(OC)cc45)[C@@](O)(C(=O)OC)C1)[C@H]32 14829362 GYAJLKRIHSRXQY-PMVMPFDFSA-N 412.486 2.746 0 1 HFAF biogenic CN1C(=O)N(c2ncccn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565354 VEJSCJTUSBXATQ-LBPRGKRZSA-N 413.787 2.706 0 1 HFAF CC(C)NC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95795343 ZXHLHOGBZBVYND-FSUDWJTCSA-N 419.525 2.946 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95797635 AOKGSURHFATOCD-JENIJYKNSA-N 421.335 2.527 0 1 HFAF CO[C@]12C=C[C@]3([C@@H]4[C@@H]1CC[C@H]4O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 100576305 DKJLFLVTHYALFV-NRIHVUELSA-N 421.537 2.774 0 1 HFAF COc1cc2ncnc(N(C)[C@@H]3CCN(c4ncnc5[nH]ccc45)C3)c2cc1OC 149031281 NKZDARSZVOPRKB-CYBMUJFWSA-N 405.462 2.633 0 1 HFAF Cc1cc(C)c2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 169304911 JYKKHTPNZTYTKR-LXLLPEIISA-N 420.358 2.649 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(F)c(Br)c2[nH]1 586930494 QBNRIFAWUKNDOL-UHFFFAOYSA-N 414.256 2.999 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OC(C)C)cc3[nH]2)[C@@H](C)O)cc1 586936197 OHFUGPGRABNQJV-BFUOFWGJSA-N 419.503 2.759 0 1 HFAF CCOC(=O)C1=CN(C)C(=O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587775707 TZZJUXYERLOOIR-MLCYQJTMSA-N 411.271 2.627 0 1 HFAF Cc1nc2nc(Sc3ccccc3)cnc2cc1NC(=O)CN1CCN(C)CC1 1772579639 QHSRYANDBBRAIY-UHFFFAOYSA-N 408.531 2.670 0 1 HFAF Cc1ccccc1-n1c(SCc2cc(=O)n3ccccc3n2)nc2[nH]ncc2c1=O 18178095 OGZCSHOYHQREAA-UHFFFAOYSA-N 416.466 2.717 0 3 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61908800 QJMYCRJJIJTKSQ-JOCHJYFZSA-N 414.527 2.743 0 3 HFAF COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCOCC4)nc32)cc1 4239144 CQCAVFDLBKHUFL-UHFFFAOYSA-N 421.482 2.749 0 1 HFAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCO)c(OC)c1 4296589 CXKNPQNOBGCYCA-MJGOQNOKSA-N 404.850 2.558 0 1 HFAF O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Oc2cccc(Cl)c2)c1 13605707 LUUSQUUHQOJNTP-UHFFFAOYSA-N 402.834 2.540 0 1 HFAF COc1cc(OC)c2c(c1OC)[C@H](O)O[C@H]1c3cc4c(cc3CCN(C)[C@@H]21)OCO4 14887236 OYKXUBNSGAJQOO-JAXLGGSGSA-N 415.442 2.733 0 1 HFAF biogenic COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)[C@H]3CCC[C@H](O)C3)cc2)cc1 36089051 SMIPFSAKTAQFJC-ZWOKBUDYSA-N 419.499 2.645 0 1 HFAF N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)Nc1ccccc1)Cc1cc(F)c(F)cc1F 40862736 CNCIGMHZJWAQDZ-ACJLOTCBSA-N 404.392 2.589 0 1 HFAF COc1cc(Cc2cnc(N)nc2N)cc(OCc2cccc(C(=O)O)c2)c1OC 45192954 LYOSNSUMPYGKEL-UHFFFAOYSA-N 410.430 2.526 0 1 HFAF COC(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@H]1C(=O)N1CCCN(C2CCC2)CC1 72178750 LDEGTNAWHNANQW-PMACEKPBSA-N 419.497 2.501 0 1 HFAF Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)cn1 142976137 FKDTXJMMDQIQOI-IBGZPJMESA-N 405.454 2.631 0 1 HFAF NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1 144126452 HTMXSWLTLMOZSR-VOTSOKGWSA-N 424.397 2.905 0 1 HFAF CC(=O)N1CCN(c2nccnc2O[C@H]2C[C@H](Nc3ccc4ccccc4n3)C2)CC1 146004356 PGWKHXKCEXDOCX-KDURUIRLSA-N 418.501 2.715 0 1 HFAF O=C(NC[C@@H]1N=Cc2cncnc21)[C@H](c1ccccc1)N1C(=O)C[C@@H]1c1ccccc1 169350503 NGFGSRCDWIVFJU-MZKRTTBSSA-N 411.465 2.781 0 1 HFAF NC1=N[C@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@@H](Cc1ccccc1)C21COC1 220721016 STMXAUVFLJMWDN-XUZZJYLKSA-N 414.465 2.704 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4c(c3[nH]2)CCCC4)[C@@H](C)O)cc1 586936059 NNSUJXKRJQGUCG-YJYMSZOUSA-N 415.515 2.851 0 1 HFAF NS(=O)(=O)c1cccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12 587029266 KYWBIIGSVUODFE-UHFFFAOYSA-N 410.484 2.732 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(CCO)cc2[nH]1 587129170 UTOWKOVFYUUCIL-UHFFFAOYSA-N 405.380 2.522 0 1 HFAF O=S(=O)(O)c1ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2c1 587161142 KMZLLFGNRSQHKV-UHFFFAOYSA-N 407.814 2.909 0 1 HFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2c(Cl)cnc(Cl)c2[nH]1 587227726 UEUXIWQSIPRWHL-UHFFFAOYSA-N 408.245 2.807 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc(N2CCOCC2)nc1 587593532 KDEOOYRJLOMLEN-RXVVDRJESA-N 405.410 2.722 0 1 HFAF CC(C)=CCC/C(C)=C\CCn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1 1857537642 GADOQTNZNVQUEX-JYRVWZFOSA-N 407.344 2.585 0 1 HFAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C[C@H]1OC[C@@H]([C@H]3OC(=O)C(O)=C3O)O1)O2 1857596651 PTIOABLBCSZMQN-YEEBJNCVSA-N 406.431 2.786 0 1 HFAF CC[C@H](C)CC(=O)O[C@@H]1CC(C(=O)OC)=C[C@H](OC(C)=O)[C@H]1OC(=O)[C@H](C)CC 2356489535 AWFAFKMQWUSBCN-JTWMAKMNSA-N 412.479 2.727 0 1 HFAF C[C@H](O)CC=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356670258 GWQSYRUODDDVOT-VIBJIEKBSA-N 404.503 2.842 0 1 HFAF O=C(NCc1ccc(F)c(F)c1)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C[C@@]23C=C[C@H]1O3 263590654 GBMLYCOBBRXSMH-URFJDIBFSA-N 410.420 2.563 0 3 HFAF CCCS(=O)(=O)/N=c1/[nH]c2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@@H]2C 33874043 OTQUMHRUQDURIR-BJTLMGIOSA-N 412.577 2.970 0 1 HFAF biogenic Cn1ncc2c(-c3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21 64548613 FUWDYAAWQCXQKW-UHFFFAOYSA-N 404.455 2.977 0 1 HFAF COCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1 82133911 LXIOMBOQIDRDON-UHFFFAOYSA-N 406.442 2.861 0 1 HFAF Nc1nc(NCCc2ccc(Br)cc2)nc2nc(-c3ccco3)nn12 96907703 DNEPITSMRAOVOO-UHFFFAOYSA-N 400.240 2.779 0 1 HFAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 299883754 RYBMVIVSXVHFNX-OJAHFUOMSA-N 414.502 2.603 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(F)c(F)c(F)c3[nH]2)c1 587230907 JSTHNNIZXHVTHK-UHFFFAOYSA-N 420.391 2.928 0 1 HFAF NC(=O)NCCC[C@H](N)c1nc2c(Br)ccc(Br)c2[nH]1 587258719 BOCQIEMQEDGJLI-QMMMGPOBSA-N 405.094 2.536 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(C[C@@H](C(=O)O)N(C(=O)OCc4ccccc4)C1)[C@@H](C2)C3=O 587436608 SCXMWOXYQOVKFT-HKARXFIJSA-N 423.421 2.677 0 1 HFAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)cc1 587563004 OFVIZBZPSYXBHM-UHFFFAOYSA-N 424.438 2.912 0 1 HFAF Cc1ccc(S(=O)(=O)n2cccc2[C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962897975 OAVWVDCGYDZJSL-ICSRJNTNSA-N 414.458 2.861 0 1 HFAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ccc(C(=O)O)o1 963138462 HVWMQBXUNICZOR-MLCYQJTMSA-N 408.432 2.944 0 1 HFAF Cc1cc(-c2cnn(C)c2)cc([C@@H]2CCN(S(=O)(=O)c3cc(C(C)C)[nH]n3)C2)n1 1772610696 RHVGGGVCGMQTKZ-OAHLLOKOSA-N 414.535 2.815 0 1 HFAF COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccoc12 1772612438 CRWKEBJXJAPXRE-MGPUTAFESA-N 402.491 2.889 0 1 HFAF COc1cccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)n1 1857617643 WQFKUZFEJLGDTG-UHFFFAOYSA-N 414.469 2.907 0 1 HFAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)CCOC)[C@H](C)[C@H]2[C@H]1O 2356313351 ZMTNVOAFBYOAJO-SSIHLPPKSA-N 410.599 2.836 0 1 HFAF C=C[C@]1(C)C[C@H](O)C2=C([C@H]1OC(C)=O)[C@H](O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OC 14811953 RSDAPIIQMYPUII-UBJCKKJXSA-N 406.519 2.922 0 1 HFAF biogenic CCN[C@H](C)[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27995044 OPFWYVXYXLNIOA-MNOVXSKESA-N 420.460 2.719 0 1 HFAF COc1cccc2nc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)cnc12 28969633 PERMLVBFBANLBR-UHFFFAOYSA-N 407.430 2.691 0 1 HFAF C[C@H](O)C[C@@H]1C[C@H](O)/C=C/C=C/C=C/C[C@H](O)C[C@H](O)C/C=C/C=C/C=C/C(=O)O1 42891369 SEDBAVXIUFCBOQ-JWMKGMJTSA-N 418.530 2.663 0 1 HFAF O=C(O)C[C@@H](NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc(F)cc1 58506657 XKLZVTVODPFBIC-LJQANCHMSA-N 413.449 2.522 0 1 HFAF O=C(c1cccc(F)c1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCC1 95797069 KMDIIFLOZBHZRC-LEWJYISDSA-N 408.473 2.807 0 1 HFAF CNC[C@@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95846277 XUYFXIIDSZXKSN-QINHECLXSA-N 417.550 2.645 0 1 HFAF O=C(Nc1ccccc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95904851 WGZOZTWGDONNAT-AHRSYUTCSA-N 415.465 2.676 0 1 HFAF COC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1 103176843 YXXZPFGDJYQUPY-UHFFFAOYSA-N 404.395 2.751 0 1 HFAF O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21 103299374 AMNQDPUKNDHUGB-HNNXBMFYSA-N 420.437 2.678 0 1 HFAF C[C@H](CC(N)=O)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142344558 YJMKIYSRJWQPPZ-GFCCVEGCSA-N 409.421 2.850 0 1 HFAF Cc1ccc(O[C@H]2COC[C@H]2O)cc1-c1nnc2c(C)nc3ccc(C4CC4)nc3n12 145735993 DJXXFFAIELEXJW-UXHICEINSA-N 417.469 2.972 0 1 HFAF O=C(CNC1CCC1)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12 146912512 SZQKKAIOEDLWSW-UHFFFAOYSA-N 401.474 2.950 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NCC4CC4)cc(Nc4ccc(Cl)cn4)nc23)N1 205038551 KIVQRNVNOROGQK-ACAGNQJTSA-N 424.852 2.524 0 1 HFAF COc1nccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 587002739 NBRWCHNBIAICJW-UHFFFAOYSA-N 403.236 2.697 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CC(=O)O)c1ccccc12 587770843 RJEXTNJWHKOEIS-GIGQVBGESA-N 419.250 2.797 0 1 HFAF CN(CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1)C(=O)CNC(C)(C)C 1857744519 CDKQYHRJSPMXKH-UHFFFAOYSA-N 418.441 2.980 0 1 HFAF CCN(CC)C(=O)[C@H]1CCC[C@H](NC(=O)c2ccc(Cl)cc2)CN(C)C(=O)C1 2356469914 GOBUHPGXRLAQFV-WMZOPIPTSA-N 407.942 2.955 0 1 HFAF CC(=O)O[C@@H]1C=C(C)[C@]2(C)CC[C@H](C(=O)O)[C@](C)(CCC3=CC(=O)O[C@H]3O)[C@H]2C1 2356577869 VLLZYGFUBOFCFZ-FORDTQEKSA-N 406.475 2.973 0 1 HFAF CC1CCN(c2c(NCC3CCC(C(=O)N4CCC[C@@H](C)C4)CC3)c(=O)c2=O)CC1 20418520 VHSVYPARSNMOEX-LMDPOFIKSA-N 415.578 2.996 0 3 HFAF CCCCn1c(C)c2c(c1C)C(=O)N(C[C@@H](O)CN1CCc3ccccc3C1)C2=O 6380063 BABRJAPXMIIIDA-FQEVSTJZSA-N 409.530 2.920 0 1 HFAF Cc1cc(OCCN(C)C)c(C)c2c1CC[C@@H]([C@@H](C)C(=O)N1CCC(O)CC1)C2 25209117 VMKHOQWCZNURCW-IEBWSBKVSA-N 402.579 2.968 0 1 HFAF biogenic COC(=O)CCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 36330655 AWXWKJFTKSEYNE-UHFFFAOYSA-N 405.539 2.589 0 1 HFAF O=C1Nc2ccccc2[C@]12[C@@H]1CCCN1[C@@]1(C(=O)Nc3ccccc31)[C@H]1CCCN12 58540761 MOIOYUABCCJQGW-GKIBHXGMSA-N 400.482 2.624 0 1 HFAF Cc1cccc(NC(=O)OC[C@H]2OC(=O)N[C@@H]2CN2CCN(c3ccccc3)CC2)c1 72106347 AMXGMNQUIMMJAQ-NHCUHLMSSA-N 424.501 2.843 0 1 HFAF COc1cc(C(=C(CO)CO)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 72120328 WPUCIUOBZDDRHS-UHFFFAOYSA-N 420.458 2.525 0 1 HFAF CN(C)CCOC(=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081645 PRZSXHBLZTUTSU-HNNXBMFYSA-N 402.520 2.844 0 1 HFAF CN(C)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168751 YEBNKFQAONHXFF-UHFFFAOYSA-N 404.518 2.823 0 1 HFAF Cc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3cncnc3)cc2)c1 100107472 OCUSHSOFWHSZMS-KOUNCHBCSA-N 406.511 2.581 0 1 HFAF OCC1CCN(c2nccnc2O[C@H]2C[C@H](Nc3ncc4ccccc4n3)C2)CC1 146886663 JWAXGNXCFKTXJY-HDICACEKSA-N 406.490 2.650 0 1 HFAF C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(N2CCC(O)CC2)n1)C1CC1 204642316 YHOZAQINMVCOBA-QFIPXVFZSA-N 406.490 2.786 0 1 HFAF Cn1ccc2cnc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)nc21 218397983 NQMDFLAWMADNQY-OAQYLSRUSA-N 414.513 2.861 0 1 HFAF Cc1ccc(N2CCCC2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ncc(F)cn2)C3)n1 226061970 CSTPGELOUGJKMU-SZMVWBNQSA-N 411.481 2.991 0 1 HFAF CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4(C(=O)O)CCCC4)ccc1c23 263620949 QRVNUWSLHXSXMK-UHFFFAOYSA-N 402.472 2.743 0 1 HFAF in-vitro Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4c(S)nc(S)nc4[nH]3)cc12 587037353 HZFWGFCRJVRSNH-ZCFIWIBFSA-N 405.534 2.678 0 1 HFAF CCOC(=O)C(=O)C[C@]1(c2ccc(OC)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443122 ORTAXIVEEWDUKZ-UZUQRXQVSA-N 410.422 2.869 0 1 HFAF CCOC(=O)[C@H](F)[C@@]1(C(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587716862 DXMQGRNNDZXYKO-ZVTRXGDXSA-N 420.250 2.782 0 1 HFAF CNc1nc(Cl)ncc1[C@@H]1N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962621514 AADYAQDZXIUIIY-SKDRFNHKSA-N 402.760 2.759 0 1 HFAF COc1cc2c(cc1OC)[C@](CN1CCNCC1)(c1cccs1)N(C)[C@H](C)C2 962640228 ZGRHFQARMSHFMK-OPAMFIHVSA-N 401.576 2.791 0 1 HFAF C[C@H]1CO[C@H](c2ccc(=N)[nH]c2)CN1CCCCNC(=O)c1cc2ccccc2[nH]1 1857559059 CTDCQQXDSZWWIE-KKSFZXQISA-N 407.518 2.947 0 1 HFAF Cc1c(C(=O)N2CC[C@H](C(F)(F)F)C[C@@H]2C)cnn1-c1nc(O)c2c(n1)CCC2 1857603065 DWMVSSFXSVJUOK-JQWIXIFHSA-N 409.412 2.968 0 1 HFAF O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CC[C@]2(CCNC2)C1 1857631060 CTOKGTMWBWWEDJ-QHCPKHFHSA-N 406.461 2.891 0 1 HFAF Cc1cnc2c(c1)CCC[C@@H]2N(C)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1 1857644999 RSENRXMUUIGFKE-QPPBQGQZSA-N 405.590 2.823 0 1 HFAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)N2CCOCC2)CC[C@@]1(C)O 2356444976 PUORSTHUDOCGHR-DBXWQHBBSA-N 423.579 2.619 0 1 HFAF CC(=O)O[C@]12CC[C@@](C)(O)C=C[C@@]13CC[C@H]2[C@](C)(C=CC=C(C)C(=O)O)OC3=O 2356650326 AROWACRIPDBCHW-CNFLGBHRSA-N 404.459 2.688 0 1 HFAF Cc1nc2cc(N3CCOCC3)c(NC(=O)C3CC3)cc2c(=O)n1Cc1ccccc1 1360565 ZRPJBGGIHLJGBR-UHFFFAOYSA-N 418.497 2.938 0 3 HFAF CC(=O)c1ccc([C@H]2C[C@@]34CN(C(=O)OC(C)(C)C)S(=O)(=O)[C@H]3C[C@H]2O4)cc1 101737568 AKRMFIDIWOXTQA-PDOICOKGSA-N 407.488 2.853 0 3 HFAF CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(O)cc2)n(CC)c1=O 13860281 REXDABZXHFOGCH-UHFFFAOYSA-N 411.506 2.898 0 1 HFAF CNCC(=O)OCc1c(COC(=O)NC)c2n(c1C)CCCc1cc(OC)ccc1-2 26189257 QEAZXLLHDWWUMJ-UHFFFAOYSA-N 415.490 2.537 0 1 HFAF CSc1nc(C2CCCCC2)n(CC(=O)O)c(=O)c1S(=O)(=O)c1ccccc1 26740969 XKSAQKMMYIYFRF-UHFFFAOYSA-N 422.528 2.930 0 1 HFAF O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1CC(F)(F)F 28820878 JVDFNTLWAQQNCE-UHFFFAOYSA-N 419.407 2.931 0 1 HFAF Cc1ccc2c(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)ncnc2c1 64539670 MMAZDTWBRWNILS-LJQANCHMSA-N 409.921 2.810 0 1 HFAF NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 73240554 UMRZDMGZKKABKI-XZOQPEGZSA-N 418.541 2.962 0 1 HFAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@@H](C(C)C)N3)cc1 82206213 IZZKFVFSZSLVOH-IBGZPJMESA-N 421.501 2.524 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO 82213331 MTHYBIVFMTVUKO-BPWRALDUSA-N 416.562 2.933 0 1 HFAF O=C(O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1 95597574 XOAJJPDSRLCVDN-UHFFFAOYSA-N 403.442 2.768 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95701400 UWAPHDQQEUDISK-SJKDTRSMSA-N 415.534 2.593 0 1 HFAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4ccc(OC)cc4)C[C@H]23)cc1 95866348 KKMPSIUXWNLWCE-CUXMVXDCSA-N 421.497 2.931 0 1 HFAF COc1ccc(C[C@H]2CCc3cnnn3COC[C@H](c3ccccc3)NC2=O)cc1 95898419 RPEPJDZJYGGDNL-DENIHFKCSA-N 406.486 2.923 0 1 HFAF Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2n1 142038386 CHHAVMUCQABXCB-CYBMUJFWSA-N 400.914 2.760 0 1 HFAF CNC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144737081 UIGCYXNKBITBHJ-PXNSSMCTSA-N 404.388 2.816 0 1 HFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CN(C(=O)C5(O)CCC5)C[C@H]4C3)nc21 144981207 FPFNPRKXLNULEV-IAGOWNOFSA-N 424.545 2.558 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)[C@](CO)(CCc2ccccc2)C[C@@H]3[C@H]1C5 253856469 ZELXTDSEXKEECP-LSDPSPEQSA-N 421.537 2.644 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cnnc(O)c3[nH]1)C(=O)OC2 586915967 SWLWTPULDGPDER-WMZJFQQLSA-N 410.430 2.873 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)cc1 586934885 BWUNZWNGTROFKJ-IBGZPJMESA-N 400.504 2.875 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(F)cnc(Cl)c3[nH]2)c1 587230149 FNBILYHBIDNESJ-UHFFFAOYSA-N 419.844 2.698 0 1 HFAF O=C(O)[C@@H]1CC2(C[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587353152 NZKAVFHGGMPLTQ-INMHGKMJSA-N 400.358 2.824 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H](C(=O)O)[C@H](C(=O)O)C2)N1 587830239 UVLBCECAIGNAIZ-RLMIQPIMSA-N 400.244 2.903 0 1 HFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)NS(C)(=O)=O 587866502 MAADXQBIHVTQGW-SNVBAGLBSA-N 405.398 2.546 0 1 HFAF Cc1cccc(CC(=O)N2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)c1 1857596408 YWVHYOSTMJYQDJ-UHFFFAOYSA-N 409.511 2.619 0 1 HFAF C[C@]1(O)CCN(C(=O)C2CCOCC2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 2356523429 RBEKYDNIEUAPRN-HFMPRLQTSA-N 414.546 2.813 0 1 HFAF CN(CCc1ccccn1)CC[C@@H]1CC[C@@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1 2356851440 QHNXBUKFMBDZSS-ZRBLBEILSA-N 411.546 2.513 0 1 HFAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4049461 UJHVQBLKKXCVHO-PKOBYXMFSA-N 406.841 2.696 0 1 HFAF COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(F)cc2)CC1 28526377 XOZFOKIHXFIGLO-UHFFFAOYSA-N 421.538 2.715 0 1 HFAF OC[C@H]1O[C@@H](n2c(NC3CC3)nc3cc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O 32138686 QWUQUBHJNRUOGM-BRSBDYLESA-N 424.284 2.682 0 1 HFAF COc1ccc2c(n1)C(=O)c1c-2n(CCCN(C)C)c(=O)c2cc(OC)c(OC)cc12 84615516 VMXMVGMXJUBPEQ-UHFFFAOYSA-N 423.469 2.585 0 1 HFAF CCCN(C)C[C@H]1Oc2ncc(-c3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95711078 BPESNTJMOWBTKP-LLGFUMIMSA-N 412.534 2.706 0 1 HFAF COc1ccccc1-c1ccc([C@H]2[C@H](CO)N(C(=O)C3CC3)C23CN(C(C)=O)C3)cc1 95794773 YRGCGKCFLOIZKP-GMAHTHKFSA-N 420.509 2.660 0 1 HFAF Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5cnn(C)c5)nn4C)ccc3[nH]2)n1 115838009 UMCQKLBLZZELBW-UHFFFAOYSA-N 416.445 2.590 0 1 HFAF C[C@@H]1CCC/C=C/C=C/[C@H](O)C[C@@H](O)[C@H](O)/C=C\C=C\[C@H](O)C/C=C/C=C\C(=O)O1 138723249 NRAXHZVAYZPXKQ-GUKWSZGJSA-N 418.530 2.663 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)NCc2ncco2)c2n1CCOC2)c1ccccc1 143691830 HCKGJIYKCUNFGB-QGZVFWFLSA-N 408.458 2.817 0 1 HFAF CN1CC[C@H](Oc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)C1 146119488 QJHLVRVUCGSGKG-AWEZNQCLSA-N 406.425 2.547 0 1 HFAF Cc1onc([C@H]2CC[C@@H](F)CN2)c1COc1ccc(C(=O)NC2CCOCC2)cn1 169685421 FPIAHNKGLMTZIN-CRAIPNDOSA-N 418.469 2.628 0 1 HFAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2c1ccn2C(F)F 223187741 ZHIVHAAQBWONFQ-WCQYABFASA-N 416.436 2.746 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2c1 586926428 PRZXMOXEIOIHKZ-UHFFFAOYSA-N 407.517 2.664 0 1 HFAF COC(=O)c1ccc2nc([C@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2n1 586976061 SNBQKDUGNAKVFG-CQSZACIVSA-N 421.251 2.572 0 1 HFAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3c(O)nc(O)nc3[nH]2)c1 587047939 COWRQMMOMLBSAM-UHFFFAOYSA-N 418.841 2.727 0 1 HFAF O=c1c([C@H]2NCCc3nc4ccccn4c32)c(N2CCCCCC2)nc2ccccn12 962981934 HXDMLIJEZLIJCG-OAQYLSRUSA-N 414.513 2.958 0 1 HFAF COc1cc(F)ccc1N=c1nc[nH]c2sc(C(=O)NCCCN(C)C)c(C)c12 1857586908 BQIAIHXDKZHXKD-UHFFFAOYSA-N 417.510 2.994 0 1 HFAF CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCSCC2)cc1 2356300769 RAZCTPDVCIYQFH-SBHAEUEKSA-N 416.591 2.770 0 1 HFAF CC(=O)O[C@@H]1[C@@H](C=Cc2ccccc2)O[C@@H](C[C@@H]2CC=CC(=O)O2)C[C@H]1OC(C)=O 2356337822 DNLFPYLWKUTPFH-IUHILOBXSA-N 414.454 2.983 0 1 HFAF C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1Cc1ccc(F)cc1 199213561 LRHKRHZKCPPQJN-OAQYLSRUSA-N 409.421 2.610 0 3 HFAF NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(F)cc3)c(Cl)c2)c1N 26720781 BAQHFUNURDTXDN-UHFFFAOYSA-N 408.220 2.684 0 1 HFAF CN1CCC(N(C)C(=O)[C@@H]2CN(S(=O)(=O)c3cccs3)c3ccccc32)CC1 49035216 ZXTAVKXRQREDLV-QGZVFWFLSA-N 419.572 2.593 0 1 HFAF CN(C)CCOCCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1 82073267 ARLICLBKZOEQHF-GOSISDBHSA-N 417.531 2.536 0 1 HFAF Cc1c(Cc2ccc(=O)n(Cc3ccncc3F)n2)c2cc(F)ccc2n1CC(=O)O 95563742 ZIQCFNUHQLHHPT-UHFFFAOYSA-N 424.407 2.903 0 1 HFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@H]1CN(C)C 95716863 LLMNQPSCMWCCMN-FTRWYGJKSA-N 408.564 2.584 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1 95797634 AOKGSURHFATOCD-ZHALLVOQSA-N 421.335 2.527 0 1 HFAF O=C(c1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1 95894576 RAIYMEHSZRPCGC-FDFHNCONSA-N 424.472 2.568 0 1 HFAF COC(=O)C1=C[C@H]2C3=C(N4CCCN(C)CC4)c4ccccc4N(C)C3=N[C@H]2C=C1 98085287 WYSWBAFAVAIVFM-MOPGFXCFSA-N 404.514 2.551 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@H]3CCC(=O)N32)OCO4)cc(OC)c1OC 105526172 JMFYERZFZOBXHV-LVXYXVKQSA-N 413.426 2.569 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N(C)CCn2ccc(-c3ccc(F)cn3)n2)c1 143663915 LGIAZXNPNCGNEZ-UHFFFAOYSA-N 405.437 2.746 0 1 HFAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(N3CCN(C)CC3)cc2[nH]1)C(C)C 586932200 CBXRTVGBPSFDDG-IBGZPJMESA-N 407.584 2.731 0 1 HFAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(N)ncnc3[nH]2)C[C@H](C)O1 586969078 GHOFJLXLFVNTNM-RYUDHWBXSA-N 422.518 2.784 0 1 HFAF O=C(N[C@@H](Cc1nc2cc(Br)cnc2[nH]1)C(=O)O)OCc1ccccc1 587202489 ISRCJPPWVJMSKA-ZDUSSCGKSA-N 419.235 2.643 0 1 HFAF CCOC(=O)[C@@]1(c2cnc(OC)nc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587773872 KQOJGTUZCHBTFT-MGNBDDOMSA-N 424.270 2.728 0 1 HFAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccc(Cl)cc3)(C3(F)CC3)N2C(=O)[C@@H]2CCCN12 963215600 BNAUVCAOLQGPLC-CKJXQJPGSA-N 414.868 2.567 0 1 HFAF Cn1c(=O)n(O)c(=O)c2cc(-c3cn(Cc4c(Cl)cccc4Cl)nn3)ccc21 1772587352 MODPKILMLAXBLW-UHFFFAOYSA-N 418.240 2.551 0 1 HFAF Cc1ccc(C(C)C)cc1OC(=O)CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O 1857593519 GTRMLFKBHOFWSG-KRWDZBQOSA-N 401.463 2.729 0 1 HFAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1 2356286176 XNLVRPHXNSZDSD-ZCNNSNEGSA-N 419.616 2.869 0 1 HFAF CC=C1CN2CC[C@@]34C(=Nc5ccc(OC)cc53)[C@H]2C[C@H]1[C@@]4(COC(C)=O)C(=O)OC 2356413264 UPPMLIZCEVCCQA-LFUSFCIXSA-N 424.497 2.796 0 1 HFAF CN(C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1 2356850512 PQSHWCBUKBDETE-DSKINZAPSA-N 407.514 2.992 0 1 HFAF COc1cc([C@H]2Oc3cc(O)cc4c3C(=C2O)C=C(C(=O)O)O4)cc(OC)c1O 2356875964 ZUKODLNFRYKEPJ-LJQANCHMSA-N 400.339 2.879 0 1 HFAF CCOC(=O)[C@@]1(C(F)(F)F)Nc2ccnn2C(N)=C1P(=O)(OCC)OCC 82053318 XBMJVLRLSCLWCJ-ZDUSSCGKSA-N 412.305 2.524 0 1 HFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2cc3ccccc3o2)cs1 82194943 XTPSZYRKHKIVJT-VYDXJSESSA-N 413.499 2.791 0 1 HFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@@H]1CN(C)C 95716855 BAHHXHYBMMJGFL-AUSJPIAWSA-N 401.482 2.669 0 1 HFAF CNC(=O)COc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144852078 RKINKBZOYFIJEN-HXUWFJFHSA-N 417.387 2.991 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3C[C@@H]4CC[C@@H](C3)O4)cc2OC)ncc1Cl 147718745 QWPJBTLHACIJGU-STQMWFEESA-N 403.870 2.927 0 1 HFAF CCn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNC(C)(C)C3)n2)cn1 211040625 YVBZACMJRRMNCT-UHFFFAOYSA-N 402.506 2.887 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@H]4c5cc(OC)c(OC)cc5N[C@H]4[C@H]3C[C@H]12 238769379 VQMBBGRNTJZIFV-OKJBQYNCSA-N 414.502 2.768 0 1 HFAF Cc1cc(=O)oc2c(C)c(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12 299841355 ZJOLQCGCSPSXRK-UHFFFAOYSA-N 414.395 2.656 0 1 HFAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]2(C1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435374 FXNZWUIGAMGJQC-IEROGBPDSA-N 417.458 2.611 0 1 HFAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C(=O)OCC)[C@@H]1CCS(=O)(=O)C1)CC2=O 587494805 YUEUCNGMUIUYBB-GIWSNZPPSA-N 424.515 2.683 0 1 HFAF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@]2(C=CCCC2)N1 963666923 MEJMKBULFJUREP-AWRGLXIESA-N 406.482 2.654 0 1 HFAF C[C@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCCOC(F)F)c2cn1)c1ccccc1 1772578299 VZKVUENSUIDJBO-MEDUHNTESA-N 421.404 2.820 0 1 HFAF COc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccnc(C)c4)nn23)c(F)c1 1857602579 MPWWLQIIISGPIT-UHFFFAOYSA-N 407.405 2.925 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCC(C)CC2)cc1 2356300237 FJFQXIVLZMHREO-NJDAHSKKSA-N 405.608 2.716 0 1 HFAF CC(=O)O[C@H](CCc1ccccc1)C[C@H](O)C[C@@H](O)CC=C[C@@H]1CC=CC(=O)O1 2356599518 COTKLINVGAXUGW-DXBBTUNJSA-N 402.487 2.871 0 1 HFAF O=C(c1ccco1)N1CCN([C@@H](c2cccs2)c2nnnn2C2CCCC2)CC1 19342108 VMLHUWUXOCHJEW-SFHVURJKSA-N 412.519 2.990 0 3 HFAF COc1ccc2c(c1)OC(N)=C1C(=O)N(CCc3c[nH]c4ccccc34)C(=O)C[C@@H]12 206393377 MZFQICWVPLBEHT-QGZVFWFLSA-N 403.438 2.824 0 3 HFAF CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)/C=C/c1ccccc1)C2 11787195 DFRWIECRKFXMCD-MDZDMXLPSA-N 413.543 2.818 0 1 HFAF CN(C)S(=O)(=O)c1ccc(Nc2ccc(C(=O)c3cccs3)c(N)n2)cc1 14945656 OXHPVDKXNURGLK-UHFFFAOYSA-N 402.501 2.950 0 1 HFAF CCN1CCC[C@H]1CNCc1cc2c(OC)c(OC)c(OC)cc2nc1N(C)C 20149478 ISFVIWQJYCPGOA-INIZCTEOSA-N 402.539 2.901 0 1 HFAF CCOC(=O)c1cc(NC(=O)Cc2cccs2)ccc1OC[C@@H](O)CNC(C)C 25978707 RYCJPOBXTADOEA-INIZCTEOSA-N 420.531 2.844 0 1 HFAF CC1(C)S[C@@H]2[C@@H](NC(=O)N/C=C/c3cccc4ccccc34)C(=O)N2[C@H]1C(=O)O 28250522 QQSAOHSLINKFKJ-DXZHDSMQSA-N 411.483 2.625 0 1 HFAF NS(=O)(=O)c1ccc([N+]2=NC(C(F)(F)F)=C/C2=C2/C=CN(O)C(O)=C2)cc1 49538468 PJJGQOOKFTZAPT-UHFFFAOYSA-O 401.346 2.762 0 1 HFAF Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@@H]2C[C@@H]2c2cccc(Cl)c2)c1 95589937 SLFXGXAWJWFFCO-OTNPHJDUSA-N 400.954 2.918 0 1 HFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CCC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95728951 AZEFQNZBMHDYOQ-OMOBONOLSA-N 410.580 2.830 0 1 HFAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95903962 MKYNMSIXUUXHSG-ZCNNSNEGSA-N 419.522 2.564 0 1 HFAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1)NCc1cccc(F)c1 95907675 WZBRFFSCCRUACF-SLFFLAALSA-N 415.465 2.562 0 1 HFAF CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5cc(OC)c(OC)cc5c4CCN([C@@H]13)[C@@H]2O 101703209 XGCPCTTUHAFXHF-JJOUACRASA-N 414.502 2.591 0 1 HFAF CC[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(c2cccc(C)n2)C1 116982116 GLPWRUQSVIEUHA-LJQANCHMSA-N 408.506 2.725 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@]3(C)C=C(c4ccccc4F)NO3)[nH]c2c1 587155648 JNBKMNOOPSRNCC-IBGZPJMESA-N 402.451 2.743 0 1 HFAF CC(=O)Nc1ccc([C@]2(C(O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587743439 OMYMKTISOWGPKX-DGIBIBHMSA-N 423.282 2.635 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(CN3CCCC3)OCC2=O)N1 587764328 DKYGUSGJKALFKB-CWTRNNRKSA-N 409.299 2.897 0 1 HFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1nnsc1Cl 963148855 OYUDWMAPAKCWQJ-CBAPKCEASA-N 402.885 2.984 0 1 HFAF CCOC(=O)C1=C[C@]2(N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc2O1 963229751 PYJZTOYRRRYDHX-CYFREDJKSA-N 416.433 2.917 0 1 HFAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@H]2[C@H]1C 2356319691 XYIVJYVJZFZWEX-HNVVPZLMSA-N 401.551 2.662 0 1 HFAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]2[C@@]1(C)OC(C)=O 2356449709 VLYRSZRHGKABOD-RNPPMORTSA-N 406.475 2.958 0 1 HFAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C(C)=O)c4ccoc4C[C@H]3[C@@]12C 2356456883 UOELDQSKHYIUSX-NFPQRIMGSA-N 404.503 2.994 0 1 HFAF CC(=O)Oc1ccc(-c2cc3c(OC(C)=O)cc(OC(C)=O)cc3n(C)c2=O)cc1 26574636 FPPHNMULMXCJGO-UHFFFAOYSA-N 409.394 2.981 0 1 HFAF CN(CC1CC1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 27074195 NCNIPOTXQREMHN-UHFFFAOYSA-N 422.577 2.850 0 1 HFAF O=C(O)CCc1c(CO)ccc2c1CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28768194 XWNAWPJJFKVNPO-INIZCTEOSA-N 423.918 2.685 0 1 HFAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@H](c2ccccc2F)O1 28974332 AXSGBXIHPORTRP-SUMNFNSASA-N 407.342 2.893 0 1 HFAF NS(=O)(=O)c1ccc(-c2nc(NCc3ccncc3)cc(C(F)(F)F)n2)cc1 29132387 FPBHFIQVIJADPD-UHFFFAOYSA-N 409.393 2.817 0 1 HFAF O=C(O)C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(Cc3cccnc3)C4)C(=O)N12 34717635 JTXLOXAHJKZYOH-ZUYGLVRRSA-N 411.508 2.926 0 1 HFAF O=C1c2[nH]ncc2[C@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cn2)C12CC2 49050201 OQFIYWHZRVZQML-AWEZNQCLSA-N 412.393 2.694 0 1 HFAF CS(=O)(=O)N[C@H]1CCC[C@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1 63539681 CHADTINFLWZSKR-RYUDHWBXSA-N 420.926 2.946 0 1 HFAF COc1ccc(NC(=O)Nc2nc3cn(C)nc3c3nc(-c4ccco4)nn23)cc1 82158086 CZFJGXTZYVGVHN-UHFFFAOYSA-N 404.390 2.924 0 1 HFAF COc1ccc(C[C@H]2CCn3nncc3COC[C@@H](c3ccccc3)NC2=O)cc1 95661523 WNFNVPZQFJUKBE-KNQAVFIVSA-N 406.486 2.923 0 1 HFAF COc1ccc(C(=O)N2C[C@@H]3CN(c4cnc5ccccc5n4)C[C@H]3C2)c(OC)c1 116823280 GAJZBCYMNQLJBC-HOTGVXAUSA-N 404.470 2.855 0 1 HFAF O=C(C[C@H]1CCCO1)N1CC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166128358 MMYWIXLGWUSURT-HXUWFJFHSA-N 422.485 2.788 0 1 HFAF C[C@H]1Cc2cc(C(=O)[C@@H]3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1 169689942 UZTXTLCBLZHWOG-DYLQCGAMSA-N 409.438 2.734 0 1 HFAF CCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438211 NNLBTWKKRMDOJH-JPEVHGAISA-N 417.458 2.754 0 1 HFAF O=C(NC[C@@H](O)c1ccccc1)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772575658 NCTNUTSSVIHKRQ-JFIYKMOQSA-N 404.474 2.729 0 1 HFAF COc1ccc(CN2C[C@@H](C)[C@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 1772588381 KURKKPDBLFUIGX-DNVCBOLYSA-N 423.517 2.556 0 1 HFAF CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3nc4ccccc4s3)nn2)CC1 1857557679 UAZYHRZMUONLPJ-UHFFFAOYSA-N 414.491 2.570 0 1 HFAF COC(=O)[C@]1(Cc2ccc3c(c2)C[C@H](O)C(C)(C)O3)OC(=O)C(O)=C1c1ccccc1 1857653450 PSCBKXCZUOOZDC-MHECFPHRSA-N 424.449 2.741 0 1 HFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)Cc2ccc(C)cc2)[C@H]1NC(C)=O 1857653667 HTANVJRJVMTIFP-TUNNFDKTSA-N 416.518 2.516 0 1 HFAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@H](CNC4CCOCC4)O3)no2)cc1 2356288109 WNLNDFCTNMNCHE-VWPQPMDRSA-N 402.491 2.570 0 1 HFAF CC[C@H](C)NC(=O)C1=CNN2C1=N[C@H](c1ccc3c(c1)OCO3)C[C@@H]2C(F)(F)F 104010639 DNFAXSOUWOPUQM-YNZJMPHRSA-N 410.396 2.808 0 3 HFAF CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1 3239922 LGWDROCKBUOYAQ-KKSFZXQISA-N 422.547 2.521 0 1 HFAF N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc12 14960728 SRDUSZRNFSZLPK-UHFFFAOYSA-N 419.850 2.693 0 1 HFAF CCOC(=O)[C@@H]1C[C@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 34891703 QKPTUCFQCDCYBQ-BTJLNZGRSA-N 409.895 2.693 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(F)cc3)n2)CC1 82140718 WBTNYLNKHHYEAM-UHFFFAOYSA-N 411.481 2.577 0 1 HFAF O=C1N=C(O)[C@](c2ccc(Oc3ccccc3)cc2)(N2CCC[C@@H](CO)C2)C(=O)N1 84653938 GJZJWROSQYQKJO-OAHLLOKOSA-N 409.442 2.585 0 1 HFAF Cc1c[nH]c2cccc(-c3nc(N4CCOCC4)cc(C4(S(C)(=O)=O)CC4)n3)c12 95585596 LHNKAOUHVHQXIT-UHFFFAOYSA-N 412.515 2.804 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(C)cc4)cc3)[C@@H]2C1 95866028 HKFCWGCWKVJALL-XJUOHMSHSA-N 407.514 2.753 0 1 HFAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3c(c2)N(C)CCC3)c1 114077703 WUCCRPGGMBVFRY-UHFFFAOYSA-N 404.518 2.838 0 1 HFAF C[C@@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F 225972859 SCTJLRDEEBEWHL-SECBINFHSA-N 424.333 2.941 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCC(=O)N3CCC(O)CC3)cc1)O2 587392867 DXKCLCVEYBCZKT-OAQYLSRUSA-N 410.470 2.646 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc(F)cc4)C3)n2)c1 1772600361 AFBAZHHUBDXNJM-UHFFFAOYSA-N 408.437 2.629 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3)sc2n1 1857609321 VSUINSXMIMTYLR-NVXWUHKLSA-N 407.543 2.710 0 1 HFAF CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(CCC(=O)OC)C(=O)c1cc(OC)ccc12 95566627 RCNLHBRTFFFOHX-QPPBQGQZSA-N 423.465 2.812 0 3 HFAF COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4csnn4)C3)C2)cc1 3956281 LVOADIHLMFZQAD-LJQANCHMSA-N 401.492 2.707 0 1 HFAF COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(NC(C)=O)cc1 13553355 ZEMXEKKUFDTRRE-UHFFFAOYSA-N 415.515 2.949 0 1 HFAF CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1C(=O)O 28756253 CFXDAJRKCYEWFN-RBUKOAKNSA-N 416.518 2.719 0 1 HFAF CCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 40952896 UEZOKVANUGXRIW-UHFFFAOYSA-N 408.477 2.821 0 1 HFAF COc1cc2nnc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1 43197847 SCNGAWIPCRXYHZ-UHFFFAOYSA-N 424.480 2.680 0 1 HFAF N[C@@H](CC(=O)N1CCn2nnc(-c3ccccc3)c2C1)Cc1cc(F)c(F)cc1F 66073780 GMXQFTFMBPHAHP-OAHLLOKOSA-N 415.419 2.665 0 1 HFAF CCN(CC)C[C@H]1CN(CC(=O)Nc2cc(C)nc3ccc(OC)cc23)C(=O)O1 72119960 MWSKZBXKELDCCB-INIZCTEOSA-N 400.479 2.653 0 1 HFAF O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Br)c1 95596200 RBOFFRYHWDGWQN-UHFFFAOYSA-N 406.063 2.758 0 1 HFAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCCO)c31)[C@H]1CC[C@@H](C2)N1 96175325 HEXOVKAUKMTFBJ-KBXCAEBGSA-N 412.511 2.731 0 1 HFAF N[C@H](Cc1ccccc1)C(=O)OCCCN1N=C2c3ccccc3CC[C@@H]2CC1=O 103297172 KSNXUDGDOYUXFI-TZIWHRDSSA-N 405.498 2.689 0 1 HFAF CC(=O)NCc1ccc(N2C[C@@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 113063960 OSQBVNRIDCZDCS-CQSZACIVSA-N 407.879 2.793 0 1 HFAF O=C(Nc1ccc(Br)cc1F)N1CCNC[C@H]1COc1cccnc1 114573533 QSWGHBHAUNBOAD-ZDUSSCGKSA-N 409.259 2.868 0 1 HFAF CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)[C@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C 169360828 AKUCMKAPHCGRFV-RKFFNLMFSA-N 412.530 2.941 0 1 HFAF COc1cc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2cn1 587003377 UMVAJLYJWVQGQK-UHFFFAOYSA-N 403.236 2.697 0 1 HFAF Cc1cc2[nH]c(-c3c(I)c(C(=O)O)nn3C)nc2cc1F 587180122 MZEIHERPRKWKJL-UHFFFAOYSA-N 400.151 2.714 0 1 HFAF Oc1nc(O)c(I)c(-c2nc3cc(Cl)c(F)cc3[nH]2)n1 587181811 DXICEANFOATAID-UHFFFAOYSA-N 406.542 2.828 0 1 HFAF O=C(O)c1nn(Cc2nc3cnc4ccccc4c3[nH]2)cc1I 587186441 WQELKNLCMFLETA-UHFFFAOYSA-N 419.182 2.659 0 1 HFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1c(O)nc2ccccc2c1=O 587872601 NUIAFHMNMFZUMI-UHFFFAOYSA-N 408.389 2.844 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cccc2ccncc12 653804955 APKOPWDMEIEFRZ-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF COc1cc2[nH]c(C(=O)O)c([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c2cc1OC 962903169 VSERWTSSAXYCJT-KSSFIOAISA-N 414.389 2.711 0 1 HFAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C[C@H](O)CCN(C(=O)OC(C)(C)C)C1 963631438 DJCQCSNWJJNFFL-KIMHZCHSSA-N 406.523 2.825 0 1 HFAF C[C@H](NC(=O)CO)c1ccc(CN2CC(=O)c3cc(OCC4CC4)ccc3C2)cc1 1772598032 MXJFSYHRFKMWDG-INIZCTEOSA-N 408.498 2.843 0 1 HFAF COC(=O)[C@@H]1COC[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@H]21 2356550122 LCQMZZCPPSWADO-IYPIGGPWSA-N 400.475 2.540 0 1 HFAF CC(C)(O)[C@H](O)C=C[C@](C)(O)[C@@H]1CC[C@](C)(O)[C@H](OC(=O)C=Cc2ccccc2)C1 2356634290 DRYXTBFDXUXKCP-FSQPGOEKSA-N 418.530 2.602 0 1 HFAF CC[C@]1(O)CCc2c(cc3c(O)c4c(cc3c2O)[C@H](O)CCC4=O)[C@@H]1C(=O)OC 2356775247 JQTIJUKVLLOBCZ-LDJQZATESA-N 400.427 2.605 0 1 HFAF O=C1c2ccccc2S(=O)(=O)c2cc(N3CCN(c4ccccn4)CC3)ccc21 12479404 MCJPBVZINMZLBN-UHFFFAOYSA-N 405.479 2.785 0 3 HFAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1 4051193 LUBMXGNXQDCUMG-XKCSPQBFSA-N 421.497 2.914 0 1 HFAF C[C@@H](NC(=O)Cc1ccc(S(N)(=O)=O)cc1)c1ccccc1N1CCCCC1 27562622 KKTFYRIUFYETLC-MRXNPFEDSA-N 401.532 2.744 0 1 HFAF O=C1OC2(CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)CN1Cc1ccccc1 28760216 LJYIAFIZJRUNCW-UGKGYDQZSA-N 424.497 2.674 0 1 HFAF O=C(NCCCc1ccccc1)[C@H]1CCCN1S(=O)(=O)CCc1ccccc1 29224575 YRHJTUDWAGXGQB-OAQYLSRUSA-N 400.544 2.772 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@]2(=O)OCc3ccccc3O2)C[C@@H]1F 29392128 RGTPCJQKGORYNJ-YKHLUTKTSA-N 421.325 2.768 0 1 HFAF COc1ccccc1N1CCN(CCCN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CC1 49112520 CRTGUTKIYDUJON-DEOSSOPVSA-N 422.529 2.675 0 1 HFAF O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2ncc3ccccc32)n1 96269596 GCCOXQUZKDQPAQ-UHFFFAOYSA-N 405.487 2.539 0 1 HFAF CC[C@H]1[C@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@@H]5OC(C)=O)N3[C@@H]1OC(C)=O 100068208 GSRQQKLTXCUIFV-CKMOSBQZSA-N 410.514 2.696 0 1 HFAF in-vitro Cc1cnc(C)c(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)n1 116823134 LKTVZHOJOQJNPL-IAGOWNOFSA-N 418.476 2.898 0 1 HFAF Nc1ncc(-c2ccc(C3(O)CCOCC3)cc2)nc1-c1ccc2c(c1)CCNC2=O 202067429 PVLQBIYYDIDGAV-UHFFFAOYSA-N 416.481 2.677 0 1 HFAF COCCCn1nc(C)c2c(F)cc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 216045702 OCXRBMZFTAFVRZ-FOIQADDNSA-N 418.513 2.561 0 1 HFAF CC(C)(C)C(=O)N1CCOc2nc([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)ccc21 962892445 FRMSLWKEQHDGEG-FUHWJXTLSA-N 413.449 2.681 0 1 HFAF Nc1c(NCCC(=O)O)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(Cl)cc3)c12 1772602698 TZXOUTRRWUUZBK-UHFFFAOYSA-N 419.796 2.950 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CCCN(Cc4ccccc4)CC3)n2)c1 1772616575 WSPXMNNMAMUIHQ-UHFFFAOYSA-N 417.517 2.687 0 1 HFAF O=C1NCCn2c(C3CCN(C(=O)c4cccc(Cl)c4)CC3)nc3cncc1c32 1857535572 OENXOUWSTSJQDM-UHFFFAOYSA-N 409.877 2.848 0 1 HFAF Cc1cc2nncn2c2sc(C(=O)NC3CN(c4cccc(F)c4F)C3)c(N)c12 1857558618 OIGGRTXMKWAAAB-UHFFFAOYSA-N 414.441 2.731 0 1 HFAF COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3ccc(C)c(C)c3)CC2)cc1 1857766855 AQOVYXKHWOFMPX-QFIPXVFZSA-N 412.530 2.581 0 1 HFAF CCc1nccn1CCC(=O)N1CCC[C@@H](N2CCN(c3ccccc3F)CC2)C1 12300103 GRVZTUKBSGSTAE-LJQANCHMSA-N 413.541 2.788 0 3 HFAF COCC[C@@H]1CCCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1 12578573 FXRABYUGBARJNR-INIZCTEOSA-N 411.462 2.866 0 3 HFAF C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)c2ccc(O)cc2)CC(=O)O1 27078685 CWDPXIRMHATEAZ-JSWPSLFGSA-N 422.543 2.678 0 3 HFAF CC[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 57671329 PUNPVYDLKGQICH-LJQANCHMSA-N 406.490 2.723 0 3 HFAF COc1ccc(C(C)(C)C)cc1NC(=O)OC[C@@H]1CSCCS(=O)(=O)N1 96021268 KAAAZGPISLAIBS-CYBMUJFWSA-N 402.538 2.576 0 3 HFAF CN(Cc1ccccc1F)C(=O)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4)C(=O)[C@H]13)O2 263590771 PEZKTWLGMLPVLO-XBJMDHIQSA-N 406.457 2.766 0 3 HFAF Cc1c(SC2CCCCC2)n(COCNC(=O)c2ccccc2)c(=O)[nH]c1=O 28120564 JSYYOKMHBLOERM-UHFFFAOYSA-N 403.504 2.631 0 1 HFAF CS(=O)(=O)Nc1cccc(OC[C@@H](O)CN2CCC(c3ccccc3)CC2)c1 29340964 PNJMHMJYEJKLET-FQEVSTJZSA-N 404.532 2.677 0 1 HFAF CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C(N)=O)c2)c(Cl)c1Cl 29348170 SKLPRHMBFDMVSG-UHFFFAOYSA-N 412.225 2.971 0 1 HFAF COc1ccccc1CCNc1ncc(C(=O)N2CCOCC2)c(-c2ccco2)n1 82142237 NCVZPXWZBNVYDZ-UHFFFAOYSA-N 408.458 2.872 0 1 HFAF CCCCNC(=O)N1Cc2c(NC(=O)Cc3ccccc3)nn(C(=O)C3CC3)c2C1 95580078 LWRNPBWYHDDKKU-UHFFFAOYSA-N 409.490 2.940 0 1 HFAF O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(NC2COC2)nc1C1CCCC1 101584771 GKRODCLKLNRCSS-KKKOUADXSA-N 412.534 2.614 0 1 HFAF Cc1cn2cc(-c3cc(=O)n4cc(N5CCN6CCC[C@H]6C5)ccc4n3)cc(C)c2n1 148330097 VQAWRWJRURYXRP-IBGZPJMESA-N 414.513 2.910 0 1 HFAF COc1cc2c(c(OC)c1O)[C@@H]1c3c(cc(OC)c(O)c3OC)[C@H]3OC[C@@H]1[C@H]3CO2 169641474 BLVHSYRLWIZCKW-NHRUKGKTSA-N 416.426 2.974 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587039815 FZDWTSCYQWFRAB-NVXWUHKLSA-N 402.545 2.760 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@H]1O 2356297213 QAVBEMXBQJJXGA-GFEQUFNTSA-N 414.849 2.537 0 1 HFAF O=C(CN(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1)NCc1ccccc1 4848182 QOBTXLZNFXWSCM-UHFFFAOYSA-N 408.502 2.888 0 3 HFAF O=C(Nc1ccc(F)cc1)[C@@H](c1ccncc1)N1CCN(C(=O)c2ccco2)CC1 199247605 YCTHDWAEZWHMJA-HXUWFJFHSA-N 408.433 2.952 0 3 HFAF COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)NCc2ccccn2)c(OC)c1 263592255 LEZRGZQBGYDUTI-YJPXFSGGSA-N 407.470 2.792 0 3 HFAF COC(=O)/C=C/c1cc2c(cc1-c1c(C(=O)O)cc(OC)c(OC)c1OC)OCO2 1630493 GHBMKATUAQBRTJ-AATRIKPKSA-N 416.382 2.993 0 1 HFAF CN(C)CCNC(=O)CCCN1C(=O)c2cccnc2Oc2ccc(Cl)cc21 6878158 IPRHRRNVQUATEF-UHFFFAOYSA-N 402.882 2.946 0 1 HFAF COC(=O)[C@@H]1CCCCN1C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 11841246 HKYZZQFBRVKDIM-LAUBAEHRSA-N 406.910 2.866 0 1 HFAF C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@@](=O)(O)[C@H](C)N)C(=O)O 12080871 CWJPVKSBGVPXRD-QMTMVMCOSA-N 418.430 2.677 0 1 HFAF in-vivo COc1ccc2nc(N3CCN(C(=O)Nc4ccccc4C(=O)O)CC3)cnc2c1 28969682 KESASGGPHPUCTD-UHFFFAOYSA-N 407.430 2.691 0 1 HFAF CCO/C(O)=C1\C(COCCNC)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1OC 29417222 JRDBCZARKZPMCD-QGWGWZPUSA-N 418.490 2.723 0 1 HFAF C[C@@H](CCCN1C(=O)CC2(CCCC2)CC1=O)N1CCN(c2ncc(F)cn2)CC1 29462277 QTYUMFOXZMRCLF-KRWDZBQOSA-N 417.529 2.616 0 1 HFAF OC[C@H]1O[C@@H](n2c(SCc3ccccc3)nc3ccc(Cl)cc32)[C@H](O)[C@@H]1O 32139433 FABMWZVKBWFPMG-BRSBDYLESA-N 406.891 2.594 0 1 HFAF COc1ccc(C2=NN(CCOCCn3ccnc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 45353828 CBRDUSXEWNXAHP-RBUKOAKNSA-N 424.501 2.746 0 1 HFAF CC(=O)NCCn1c(-c2cccnc2)nc2c(NCc3ccc(C)cc3)ncnc21 82179198 DAJGDQSFODAXBH-UHFFFAOYSA-N 401.474 2.945 0 1 HFAF O=C1C(Br)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1 95593634 MDSQYIHALAGRJA-UHFFFAOYSA-N 406.063 2.805 0 1 HFAF Cc1cc(C)n(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1 96285833 YOPJEHCJCZXQQN-UHFFFAOYSA-N 401.474 2.620 0 1 HFAF CC[C@@]1(C)C[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(OC(C)=O)ccc2O1 98084198 YHAACKAOXDIUTP-OALUTQOASA-N 405.476 2.718 0 1 HFAF Cc1nc(C(F)(F)F)cc2nc(S(=O)(=O)Nc3ccc(F)c(F)c3F)nn12 103211132 PEGDJJRVSXWFRV-UHFFFAOYSA-N 411.287 2.670 0 1 HFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(c5ncccn5)CC4)nc3n2)C1)N1CCCC1 221408647 OMMHCNHJGTVANA-MRXNPFEDSA-N 417.517 2.667 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(CO)cc4[nH]3)cccc12 586942565 XFBBBBUHHINBDD-UHFFFAOYSA-N 410.499 2.753 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2ccc(I)cc21 587387248 PAHHTTUREXTEGA-KRWDZBQOSA-N 420.206 2.995 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(N4C[C@@H](C(=O)O)CC4=O)c1)[C@@H](C2)C3=O 587435236 DUVUFKDONMMVIS-DYALPIRYSA-N 407.422 2.796 0 1 HFAF COC(=O)C(=O)C[C@]1(c2ccncc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587778422 NBPPKJLPNQFJMQ-NSPYISDASA-N 421.266 2.893 0 1 HFAF CCOc1cc(C=O)c(OCC)n1-c1nn(-c2ncccn2)cc1Br 587940245 NQNYZTZJUZUPCW-UHFFFAOYSA-N 406.240 2.825 0 1 HFAF COc1cc2c3c4n(c2cc1OC)C(=O)C[C@H]1OCC=C2CN(CC3)C(=O)C[C@H]2[C@H]41 2356404337 KSYYPAKHVKTWTO-WTGRHJARSA-N 408.454 2.516 0 1 HFAF O=C(O)c1ccccc1C(=O)N1C[C@H]2C[C@H]1C(=O)N(CC1CC1)c1ccccc1O2 2356480213 UDOWZJFSHMHKFB-BEFAXECRSA-N 406.438 2.804 0 1 HFAF CCOC(=O)CC1(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CCCCC1 4968997 RCPWXZUENBSZPC-UHFFFAOYSA-N 408.520 2.530 0 1 HFAF C[C@H]1Nc2nc(N(C)C)[nH]c(=O)c2N(C(=O)C2=CN(Cc3ccccc3)CCC2)[C@@H]1C 5127650 HMPXAHGQLWEYCV-HZPDHXFCSA-N 422.533 2.551 0 1 HFAF Nc1nc2c(cnn2CCCc2ccc(C(=O)O)cc2)c2nc(-c3ccco3)nn12 13471743 UDSMQGVVBMEYMA-UHFFFAOYSA-N 403.402 2.647 0 1 HFAF O=C1NC(=O)C(c2cn(CCOCCO)c3ccccc23)=C1c1c[nH]c2ccccc12 25972545 GLZIUXIEDFZJFC-UHFFFAOYSA-N 415.449 2.699 0 1 HFAF COc1cccc(-c2cn(-c3ccc(CCNCCO)cc3)c3ncnc(N)c23)c1 40394290 TYJIKBLDRFHCQM-UHFFFAOYSA-N 403.486 2.803 0 1 HFAF Cc1cccc(C)c1NC(=O)[C@H](C)NCCCNC(=O)[C@@H]1CC(C)(C)NC1(C)C 40466898 YMQMAYUYGYQZIJ-ROUUACIJSA-N 402.583 2.893 0 1 HFAF CCc1ccc(CNc2nc(C(F)(F)F)nc3c2nnn3C[C@H]2CCCO2)nc1 84709737 VJGFKZYGVUNLSX-CYBMUJFWSA-N 407.400 2.989 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95679403 QIEFXUJKVQCKGY-MRUHUIDDSA-N 417.550 2.861 0 1 HFAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1)NCC1CCCCC1 95904248 PDDJBPVTKKVUSN-AQNXPRMDSA-N 421.513 2.942 0 1 HFAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(Cc2ccccn2)CN1C 103209574 OLPXJXWCWSVBFY-UHFFFAOYSA-N 402.886 2.803 0 1 HFAF CCOc1ccc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1 110751724 FWHGXQIEIKGPCW-PMACEKPBSA-N 421.453 2.917 0 1 HFAF COCCCn1cc(Cl)c2ccc([C@@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21 203692568 UHYIJJQHEZOFOU-FOIQADDNSA-N 418.969 2.945 0 1 HFAF C[C@@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205033315 VNLUZPUDRNBAPR-DZZSIBQASA-N 403.446 2.657 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(CCc2ccccc2)no1 221670163 LXDWPRMFMLFXHK-SQWLQELKSA-N 424.461 2.524 0 1 HFAF Cn1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccc(Br)cc21 299857960 PDBIEGSEZMJSOD-UHFFFAOYSA-N 422.242 2.551 0 1 HFAF C[C@@H](O)Cc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586889831 HFOPGZMJGNTLHC-QGZVFWFLSA-N 421.545 2.528 0 1 HFAF Nc1cccc2c1OC(c1nn[nH]n1)=C[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587527765 XARDDSNSIDRZKK-JOCHJYFZSA-N 401.426 2.955 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(OCC(F)F)c2cn1)c1cccc(C)n1 1772614527 KUJSNHKEMSJSEJ-CQSZACIVSA-N 406.393 2.814 0 1 HFAF N=c1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCCC[C@@H]2C3)c[nH]1 1857547717 ROQYXPYWCLAQKK-GFCCVEGCSA-N 420.439 2.722 0 1 HFAF O=C(CCS(=O)(=O)c1ccc2c(c1)SCC(=O)N2)NCCCc1ccccc1 1857597556 BDUUXKXXLXWNKF-UHFFFAOYSA-N 418.540 2.644 0 1 HFAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1CC(=O)[C@H](O)[C@@H](C)O1 2356468449 CFHMTDWOLGJZEJ-DTSCXVHFSA-N 412.394 2.660 0 1 HFAF COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)c(-n2cccc2)cc1OC 5891461 ILPSSJNFDZTGRW-UHFFFAOYSA-N 405.462 2.918 0 1 HFAF CC[C@@H](NC(=O)c1ccccc1NC(=O)C(C)(C)C)C(=O)N1C[C@H](C)O[C@@H](C)C1 12660327 IPHUWOGMOAQEQH-YQQAZPJKSA-N 403.523 2.815 0 1 HFAF Fc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccccn3)C4)CC2)cc1 21039870 OBHXKXUXLBJHBE-UHFFFAOYSA-N 404.493 2.896 0 1 HFAF Cc1nnc(CNC(=O)CN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl 29246015 WUMXPIHYXXKRBU-UHFFFAOYSA-N 418.284 2.688 0 1 HFAF CN(C)c1ccc(CN[C@@H]2CO[C@H]3[C@@H](n4cc(-c5ccccc5)nn4)CO[C@@H]32)cc1 36367608 PGYSSCHDYHKKDZ-ACESQOTJSA-N 405.502 2.508 0 1 HFAF biogenic Cc1cc(-c2nnc(-c3ccccc3)o2)n(-c2cccc(CNC(=O)[C@H](C)N)c2)n1 40395355 SGQZJUXMWVKDSB-HNNXBMFYSA-N 402.458 2.861 0 1 HFAF CO[C@@]12CC[C@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CCF)[C@H]2O5 58622491 XXLQXKSFJACPFR-YXUNAXOOSA-N 417.521 2.947 0 1 HFAF CC(C)c1ccc(NC(=O)c2cccnc2)c(N2CCN(C(=O)CN(C)C)CC2)c1 84604529 XEAUCRHLUFNVAI-UHFFFAOYSA-N 409.534 2.668 0 1 HFAF CCn1c(C)nnc1[C@H](Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1 140245392 PHMZUEFLCBXZSA-KRWDZBQOSA-N 405.911 2.917 0 1 HFAF Nc1nc(N)c(C(=O)N[C@H](CC(=O)O)c2ccc(-c3ccccc3)cc2)nc1Cl 144492722 XAUOTLRDYZNVOO-CQSZACIVSA-N 411.849 2.907 0 1 HFAF CCCCOC(=O)NCC(=O)NC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169327751 AUGWEKNRGQNGAB-OLMDXKKMSA-N 410.511 2.624 0 1 HFAF Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4cc(F)ccc34)CC2)c1Cl 169350020 BIZCWXSDVXJKDF-UHFFFAOYSA-N 403.845 2.771 0 1 HFAF CNc1nc(Nc2cc(C)c(-n3nnnc3COC)cc2OC)ncc1C(F)(F)F 169704365 ZFDWVDRPWVGNOK-UHFFFAOYSA-N 424.387 2.720 0 1 HFAF NC(=O)c1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3CCCO3)nc2=O)cc1 209704822 PJQFOTTYRKPSPG-LJQANCHMSA-N 417.465 2.790 0 1 HFAF C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1 225988884 MPIBZJJDKPYARP-JTQLQIEISA-N 406.343 2.802 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc3cn[nH]c3cc2[nH]1 586945553 IXNKPTHJAGVZIO-CQSZACIVSA-N 411.487 2.872 0 1 HFAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587039648 HINFNPBPXVOJIK-GOSISDBHSA-N 421.486 2.825 0 1 HFAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(F)c(F)cc2[nH]1 587179807 GLUODYSPTQIDQW-UHFFFAOYSA-N 404.114 2.544 0 1 HFAF CCOC(=O)CC[C@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593805 FBUXZLBNVFKVEY-GCJKJVERSA-N 414.410 2.999 0 1 HFAF COC(=O)[C@H](C(F)(F)F)[C@]1(C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634181 MLAJVLYRWLVAPI-FDLBOYPASA-N 415.286 2.751 0 1 HFAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](Cn3c(=O)oc4ccccc43)N12 962647153 UUOSZGIJDIQPBE-FDDCHVKYSA-N 403.438 2.983 0 1 HFAF COc1ccc(F)cc1[C@]1(CCC(=O)O)NCCc2ccc(C(=O)N(C)C)cc21 962929250 HVFRSLIGAGYJLF-JOCHJYFZSA-N 400.450 2.790 0 1 HFAF C[C@@]1(c2ccc(-n3nnc(CO)c3CO)cc2)c2c(F)cccc2C[C@H]2CCCN21 963113747 ZRYBJQNQRBHDBT-WZONZLPQSA-N 408.477 2.675 0 1 HFAF Cc1nc(C)c(C(=O)Nc2csc([C@@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)o1 1772581566 PJMDEFSXAQKKNU-QVPHYQLJSA-N 407.521 2.892 0 1 HFAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3Cc3nccn3C)Oc3ccccc32)cc1 2356291548 XKVSHVAPUQAGOL-PZJWPPBQSA-N 418.497 2.997 0 1 HFAF O=C(Nc1ccccc1)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 2356873214 YFODNBPCLHUVSW-PSBWJHGTSA-N 407.430 2.505 0 1 HFAF O=C(C1CCC(CNc2c(N3CCCC3)c(=O)c2=O)CC1)N1CCc2ccccc21 101272397 KDKMKHKGGXWPNB-UHFFFAOYSA-N 407.514 2.690 0 3 HFAF CC1CCN(C(=O)Cn2c(=O)n(-c3cc(F)ccc3F)c(=O)c3sccc32)CC1 2466686 BUOREHWBPBJNON-UHFFFAOYSA-N 419.453 2.751 0 1 HFAF CC(=O)N[C@@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@@]1(C)CO1)[C@@H](C)c1ccccc1 14415762 HGSOUJPIFSDBKJ-RECXZNFKSA-N 413.470 2.749 0 1 HFAF endogenous,in-man CC[C@H](O)C[C@H]1CC[C@@H]([C@@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H]([C@@H](C)C(=O)O)O2)O1 15214818 JZCRGJSEBZCNAR-SPGBDCRFSA-N 400.512 2.921 0 1 HFAF COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc(OC)c1OC 15271836 WBYUDJUGVNKAPB-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic COc1ccc(N2C(=O)[C@@H](OC(C)=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 26173233 QNGSLMVJMZWFJI-QUCCMNQESA-N 401.415 2.741 0 1 HFAF COc1cc2nc(N3CCN(C(=O)/C(C)=C/c4ccco4)CC3)nc(N)c2cc1OC 27414053 XYPVZHBQAKBXRE-SDNWHVSQSA-N 423.473 2.574 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CCN(C(=O)c2ccccc2)CC1 95796540 AUWZQCQMTQQGSM-HXUWFJFHSA-N 405.498 2.987 0 1 HFAF CCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 169293584 ZJKRNAGZKRBGEB-MTXNFPGFSA-N 424.472 2.636 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@@H]2[C@@H](COc2ccc(F)cn2)C3)n1 226055292 WGJDXEJAXMDTDU-HYVNUMGLSA-N 408.437 2.577 0 1 HFAF CO[C@H]1C[C@]2(CC[C@]3(O2)[C@@H](C)[C@H](O)C(=O)[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)CO1 238786095 AVQQGOZSLGRRGA-XLEBPVGNSA-N 424.534 2.621 0 1 HFAF CO[C@]12CC[C@@]3(CO1)[C@@H](CC[C@@H]1[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]13O)C2 253671064 GFPPTQYNSHRMQH-OELQTSQBSA-N 418.530 2.567 0 1 HFAF COc1ccccc1C(=O)NCCN1CCN2Cc3[nH]c4ccccc4c3C[C@H]2C1 299847765 QBJBVIJIFCOZBE-KRWDZBQOSA-N 404.514 2.649 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@]13CCNC3)O2 587397445 ATGFFPSTQWGERL-FCHUYYIVSA-N 401.507 2.902 0 1 HFAF CS(=O)(=O)C[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608187 PVFPJGKJQAKMFS-WIYYLYMNSA-N 411.435 2.689 0 1 HFAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccn(C)n1 587622903 JIHVQIXIQSDOQH-UHFFFAOYSA-N 402.208 2.558 0 1 HFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCCN1S(C)(=O)=O 587863952 UQALBWBRZZMWKI-CQSZACIVSA-N 417.409 2.642 0 1 HFAF Cc1cc(C(=O)[C@H]2C(=O)N(C)c3ccc(F)cc32)c(C(=O)N2CCCCC2)c(O)n1 1857769702 LEBAIQUVFHNFIC-KRWDZBQOSA-N 411.433 2.804 0 1 HFAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(O)C(C)(C)CC[C@@H](O)[C@@]21C 2356754722 UQNOSWRXLARWGA-RUBLNYGZSA-N 420.502 2.578 0 1 HFAF C[C@@H]1[C@H](O)C[C@H](N2CC=NC2)[C@@H]2C[C@H](CCCCCCC[C@@H](O)CC(=O)O)C=CN21 2356843664 NNZWUOXELHFHPG-YGBDOONVSA-N 421.582 2.623 0 1 HFAF CN(C)c1ccc(C2=NOC[C@]2(C)C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 769671 JTTLUJMCNZWSEU-ZHRRBRCNSA-N 416.522 2.619 0 1 HFAF CCCCNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 8472588 ZVSMLSYMZIIUBD-MCMMXHMISA-N 412.490 2.517 0 1 HFAF biogenic COc1cc([C@@H]2c3cc(O)c(OC)cc3C[C@@]3(COC(C)(C)O3)[C@H]2CO)ccc1O 13429634 QWYGPZXAVNUXNJ-POCHDABASA-N 416.470 2.933 0 1 HFAF biogenic CN1C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 27214833 LPIIMXJXFCNIFF-REWPJTCUSA-N 412.493 2.513 0 1 HFAF Cc1c(-n2cnc3[nH]nc(Nc4ccccc4)c3c2=O)c(=O)n(-c2ccccc2)n1C 40423171 GCCOREXDKYLWDM-UHFFFAOYSA-N 413.441 2.650 0 1 HFAF O=C(NC[C@H]1CN(c2ccc(N3Cc4cccnc4C3)c(F)c2)C(=O)O1)C1CCC1 40567265 XCEJYCPPLABNCT-KRWDZBQOSA-N 410.449 2.982 0 1 HFAF CC(C)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1 40980141 KDYRTIWDDHTJKT-AVHYGJPMSA-N 401.228 2.849 0 1 HFAF CS(=O)(=O)N1CCN([C@H](c2cccnc2)c2ccc(C(F)(F)F)cc2F)CC1 72103433 NKHRCSNSEGJWOV-QGZVFWFLSA-N 417.428 2.906 0 1 HFAF COc1cc2ncnc(NNC(=S)NC(=O)c3ccccc3Cl)c2cc1OC 84704586 BGLPCSIZTVWBEH-UHFFFAOYSA-N 417.878 2.932 0 1 HFAF O=c1n(Cc2nc(-c3cccnc3)cn2CCCCO)c2cnccc2n1C1CC1 95587878 QJJYLRJZINCULT-UHFFFAOYSA-N 404.474 2.612 0 1 HFAF C[C@@H](O)CNc1ncc(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)c(C2CCCC2)n1 101585145 AMSDAXGEMBQOCX-QESUWPPVSA-N 414.550 2.596 0 1 HFAF Cc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCN1CCCC1 199008068 JAYITPBBYSANJT-UHFFFAOYSA-N 406.578 2.662 0 1 HFAF COCCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ncccc21 220208285 MRUKRVMCODNCQQ-OXQOHEQNSA-N 400.523 2.503 0 1 HFAF COc1cc(O)c2c(c1)OC[C@H](c1ccc3c(c1OC)C[C@@H](O)C(C)(C)O3)C2=O 238774336 AHIRTDYBQWDALE-RDTXWAMCSA-N 400.427 2.843 0 1 HFAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCO2)[C@H]1c1cccs1 299872724 UHFWWPXGJLNGRJ-UIAACRFSSA-N 414.527 2.970 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OCC(=O)N3CCC(O)CC3)c1)O2 587393112 GFGADDQDWZWELP-NRFANRHFSA-N 410.470 2.646 0 1 HFAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12NCCc1c2sc(C)c1C 963016979 DHIZQAAPJFRZBF-OXJNMPFZSA-N 404.557 2.989 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)NCCc2cc3cccc(OC)c3nc21 963038976 SRUDAWAYBWRIBN-DEOSSOPVSA-N 420.465 2.774 0 1 HFAF Cc1cc2c(cc1O)[C@H](c1cn(-c3ccc(F)cc3Cl)nn1)N[C@H](C(=O)O)C2 963492057 PONBEMNFHONUBU-KBXCAEBGSA-N 402.813 2.762 0 1 HFAF COc1ccc2c(CN3CCN(C)CC3)cn(S(=O)(=O)c3ccc(F)cc3)c2c1 1772654105 VVGFFFBUTNUJEQ-UHFFFAOYSA-N 417.506 2.773 0 1 HFAF COc1ccc(N(Cc2ccc(=N)[nH]c2)C(=O)NCCCn2cncc2C)cc1OC 1857572882 YNZRLRBAZVDKJX-UHFFFAOYSA-N 424.505 2.823 0 1 HFAF Cc1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2C)N2CCN(C)CC2)cc1 22795164 USMHOIBRKGLWAA-FQEVSTJZSA-N 405.539 2.710 0 3 HFAF O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(C3=CCNCC3)c(F)cc2c1=O 13651584 IUVUYVQDAZXHCH-UHFFFAOYSA-N 401.344 2.878 0 1 HFAF COc1cc2nc(N3CCC(C(=O)N4[C@@H](C)CC[C@H]4C)CC3)nc(N)c2cc1OC 29222545 VFEMSFLKRDXIDD-OKILXGFUSA-N 413.522 2.845 0 1 HFAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@H]23)cc1 95874939 DQONZGXXCUBKLF-ZLNRFVROSA-N 414.571 2.846 0 1 HFAF COCC(=O)N1CCC(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1 140211371 WRZLBMWIUGOIIN-UHFFFAOYSA-N 417.513 2.981 0 1 HFAF O=C(Cc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1)NC1COC1 147485513 CEVUNHOJWJSUGS-UHFFFAOYSA-N 406.467 2.995 0 1 HFAF CCOC(=O)Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1 203849732 PSQPYQSESWLEAM-UHFFFAOYSA-N 402.454 2.784 0 1 HFAF CCCc1c(O)ccc2c1O[C@](C)([C@@H]1C=C(C(=O)OCC)C(=N)N(C)C1=O)CC2=O 587475409 LOPAFHOQURGTBG-QRQCRPRQSA-N 414.458 2.624 0 1 HFAF NC(=O)c1c(O)ncc2c1CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582022 YISOHSIURRUQEL-MBSDFSHPSA-N 418.405 2.785 0 1 HFAF O=C(CN1CCN2CCC[C@H]2C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660475 FHANMQVEPACMFA-SFHVURJKSA-N 406.461 2.623 0 1 HFAF CCOC(=O)[C@]1(c2csc(N)n2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587850241 DCRMPZXNLKHTNU-ZKANADHPSA-N 414.300 2.968 0 1 HFAF C[C@@H]1CCc2cc(F)cc3c(O)c(C(=O)NCc4cccnc4N(C)C)c(=O)n1c23 1857535656 YNKJJGDFHRUXAQ-GFCCVEGCSA-N 410.449 2.744 0 1 HFAF CC(=O)O[C@H]1[C@@H](OCc2ccccc2)[C@@]2(C)CCC[C@@](C)(O)[C@@]23OC(C)(C)[C@@H]1[C@@H]3O 2356708507 RYSYZOACUZFMTN-RALWDEMRSA-N 418.530 2.983 0 1 HFAF COCCNC(=O)c1cc(-c2ccccc2C)nn1C[C@@H]1CC(c2cccnc2)=NO1 61959376 OQJJSGXCGARGCH-SFHVURJKSA-N 419.485 2.823 0 3 HFAF Oc1nc2c(NCc3cc(Br)c(O)c(Br)c3)ncnc2[nH]1 13354528 FXJCPCLEPGZXDK-UHFFFAOYSA-N 415.045 2.901 0 1 HFAF biogenic COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C3CCCCC3)C2)c1 20511509 DEPBCWJCPORYCV-GOSISDBHSA-N 423.579 2.533 0 1 HFAF C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)c2ccc(N)cc2)CC(=O)O1 27305719 VCLOPZLUZIRWJP-JSWPSLFGSA-N 421.559 2.555 0 1 HFAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCCCn1ccnc1)CC2 28020205 PHRTXJLZZXCOIC-UHFFFAOYSA-N 414.550 2.630 0 1 HFAF COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cn1 28823849 IFKWHPAWYJARQJ-DYVFJYSZSA-N 401.392 2.896 0 1 HFAF in-vivo Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N1CCC(O)CC1 29038104 OEGCGEQYCKTJHY-HKUYNNGSSA-N 420.575 2.793 0 1 HFAF CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1 45334848 AUJXYKBGHONAQD-UHFFFAOYSA-N 405.495 2.577 0 1 HFAF O=C([C@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1)N1CCCN(C2CCC2)CC1 49088296 JPKNTAXYGAGENO-RBUKOAKNSA-N 411.468 2.902 0 1 HFAF Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 72126938 BMBUBCPLZFMIBO-UHFFFAOYSA-N 415.400 2.814 0 1 HFAF COC[C@@H](NS(=O)(=O)c1ccc(Br)cc1F)[C@H](O)c1ccccc1 72137921 TVGHBNBGAAIZPH-GDBMZVCRSA-N 418.284 2.615 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@@H](C)O 82220547 GYSOZLOSJOMRSO-HQDBYODNSA-N 416.562 2.933 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95666881 PFMWSTJZTYXRIR-VAMGGRTRSA-N 411.458 2.530 0 1 HFAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95892261 NZAUZBATINCGFL-VDZJLULYSA-N 416.474 2.671 0 1 HFAF COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCF)cc3)nn2)CC1 96286423 LHYAIPJNIYZFAE-UHFFFAOYSA-N 411.481 2.946 0 1 HFAF CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(-c3cc(F)cc(F)c3)no2)CC1 147404473 VKKMHMIHMZHVTK-WGRBQBNCSA-N 400.451 2.925 0 1 HFAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)C(C)C 586932223 CIHVDOBQOGLNJF-IBGZPJMESA-N 408.568 2.812 0 1 HFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C(F)(F)F)ncc4[nH]3)c2N)C1 586955644 QSRUQUNJTLORFC-UHFFFAOYSA-N 411.409 2.544 0 1 HFAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc2N1 587122211 AQVVGYAKWARVTH-MADCSZMMSA-N 401.370 2.981 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C2CN3CCN(C2)CC1(Cc1ccccc1)C3 587396333 ZPAOWTINEFMKHV-GATLKJJBSA-N 403.526 2.771 0 1 HFAF CC1=C[C@@]2(CC(=O)N1CCC(=O)O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582891 OYQOIFDXNLHZKU-KNQAVFIVSA-N 409.394 2.703 0 1 HFAF COC(=O)C(=O)C[C@]1(c2ccncc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587779827 WNLHRADGVITDIS-JEOXALJRSA-N 421.266 2.893 0 1 HFAF COC(=O)[C@@H]1CC2(C[C@H]1C(=O)OC)N[C@H](C)Cc1cc(Br)c(F)cc12 587810194 UBOKEGYCSUWVOC-YUSALJHKSA-N 414.271 2.690 0 1 HFAF CNC[C@]1(c2ccc(O)cc2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963142011 KJPNYIZOIHBTBL-QRWLVFNGSA-N 419.503 2.558 0 1 HFAF COc1cc2c(=O)onc3c2c(c1OC)-c1cccc(OC)c1[C@@H]3SCC(N)=O 1857645265 QJKBEBMIXVPUGJ-IBGZPJMESA-N 414.439 2.502 0 1 HFAF CCOCCOc1ccc(OC[C@@H](O)CNCCc2ccc(OC)c(OC)c2)cc1 3951404 NLOWRHHPLNNIIQ-IBGZPJMESA-N 419.518 2.691 0 1 HFAF COc1ccc2c(c1)C[C@H](NC(=O)CCN1CCN(c3ccccc3OC)CC1)CC2 27555389 MSIBLNXVOGIRSA-OAQYLSRUSA-N 423.557 2.890 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](C)CCN2CCN(c3ccc(F)cc3)CC2)cc1 40429672 DYKKTQJWQWWKPU-KRWDZBQOSA-N 421.538 2.713 0 1 HFAF CCOc1ccc(CCNc2nc(N3CCN(c4ncccn4)CC3)ncc2C)cc1 82204161 HBHYFYROWXBUOX-UHFFFAOYSA-N 419.533 2.955 0 1 HFAF FC(F)(F)c1nc(NC2Cc3ccccc3C2)c2nnn(C[C@H]3CCCO3)c2n1 84690497 LEEHMRJOCVIFPY-CQSZACIVSA-N 404.396 2.998 0 1 HFAF O=C1[C@@H]2[C@@H](C(=O)N1OCCN1CCN(c3cccc4ccccc34)CC1)[C@H]1C=C[C@H]2C1 101422259 XVVQTXOUNBDUSY-ZZTDLJEGSA-N 417.509 2.701 0 1 HFAF O=C(N[C@@H]1COC2(CCNCC2)C1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166406600 TUKKVYPKKLHNCF-NRFANRHFSA-N 420.513 2.875 0 1 HFAF Cc1cccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)c1 208160799 GTNMWFBGQYXSPP-UHFFFAOYSA-N 410.426 2.533 0 1 HFAF Cc1ccc(-n2cccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ncc(F)cn2)C3)n1 473162865 WAKVQEFNAXGXRC-PVAVHDDUSA-N 408.437 2.577 0 1 HFAF O=S(=O)(NCc1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc(F)c(F)c1F 587134313 MKKGHMUHGKVBSA-UHFFFAOYSA-N 410.299 2.873 0 1 HFAF CCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587392768 CZXNEVBZFWYAFO-UTKZUKDTSA-N 404.463 2.854 0 1 HFAF CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587396817 WIRLSUNSBJXHOD-YKSBVNFPSA-N 422.481 2.893 0 1 HFAF O=C([C@H]1CCc2nncn2C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587659221 ZSYVFLVKJIQSGS-ZDUSSCGKSA-N 407.380 2.836 0 1 HFAF COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)cn1 1857540897 YFJVIWBBONGLDW-UHFFFAOYSA-N 414.469 2.907 0 1 HFAF C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)n2cncc2c1=O 1857581632 XPPFSBGSNKYNIQ-NSCUHMNNSA-N 412.877 2.865 0 1 HFAF COc1c(O)cc([C@@H]2Oc3cc4c(c(O)c3C(=O)[C@H]2O)C=CC(C)(C)O4)cc1O 2356550806 UJMAXNZYJVBCFP-MOPGFXCFSA-N 400.383 2.674 0 1 HFAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(O)C(C)(C)CC[C@@H](O)[C@]21C 2356754721 UQNOSWRXLARWGA-CDLLCWJRSA-N 420.502 2.578 0 1 HFAF CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(C)c2c1=O 2477372 IMTVMPHDDQUOBL-ZIAGYGMSSA-N 418.563 2.753 0 1 HFAF CC[C@@H]1CN(CCC(=O)NC[C@H]2CC(=O)N(CC)C2)Cc2ccc(Cl)cc2O1 11971677 FJCUZAKKUVFKAK-CRAIPNDOSA-N 407.942 2.688 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1OC)C[C@H](C(C)(C)O)O2 14658504 XZWZJCDLWJITRK-QGZVFWFLSA-N 414.410 2.963 0 1 HFAF biogenic Cc1ccc(S(=O)(=O)c2c(C(=O)NCCO)[nH]c3ccc(Cl)cc23)c(C)c1 28123213 UBSBGHWGCHMFSE-UHFFFAOYSA-N 406.891 2.993 0 1 HFAF O=C(O)COCCCC[C@@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1F 28229730 VXMGJUCCHATFIM-KBRIMQKVSA-N 405.463 2.740 0 1 HFAF c1cc(-c2cc(-c3cn[nH]c3)cc(N3CCNCC3)n2)cc(NC2CCOCC2)n1 58582305 ZYRFDYUCAPSAAJ-UHFFFAOYSA-N 405.506 2.534 0 1 HFAF COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2cc3ccccc3o2)CC1 66151565 JCJRRQWOAHHCRM-LJQANCHMSA-N 423.513 2.744 0 1 HFAF O=C(Nc1ccccc1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 72106260 XGNKRQWZFQVXOG-WOJBJXKFSA-N 410.474 2.534 0 1 HFAF CCOC(=O)N1CCC(CN2CCC3(CC2)CC(=O)N(C)c2ncccc23)CC1 96913562 IMKSIJGBYUNDJM-UHFFFAOYSA-N 400.523 2.650 0 1 HFAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCN(Cc3ccccc3)CC1)=N2 101803655 LKNZGUXYICNOJG-GDLZYMKVSA-N 414.531 2.979 0 1 HFAF O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2cccc3[nH]ncc23)C1 146859242 ZGGIJMCPNRQCOM-UHFFFAOYSA-N 412.500 2.796 0 1 HFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(CCC(C)C)cc21 205479277 SFRBIHGATTUURB-IEBWSBKVSA-N 402.583 2.603 0 1 HFAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cs1 587014745 YCAMJDQTDZPUIO-UHFFFAOYSA-N 410.477 2.958 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N(C)CC(=O)O)nc2)N1 587741663 OINUEFRLYNACSW-FVMDXXJSSA-N 409.259 2.523 0 1 HFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@@H](O)[C@H](O)C1 1772573396 DOILHXAUWXGMJF-IAGOWNOFSA-N 419.359 2.619 0 1 HFAF O=C(O)c1cc2ccccc2nc1/C=C/c1cn2nccc(N3CCOCC3)c2n1 1772635168 UUKXULSAWQOVJN-AATRIKPKSA-N 401.426 2.983 0 1 HFAF CCC=CC[C@H](O)CC(=O)O[C@@H]1CCN2C[C@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@H]2C1 2356741331 COEBHSNHYKFGAA-XHCJJCCMSA-N 404.551 2.501 0 1 HFAF CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(S(=O)(=O)c2cccnc2)C1 12192007 CZIQXCCZMGDXAN-NRFANRHFSA-N 418.515 2.667 0 3 HFAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CC(=O)c1ccccc1 27622235 WNJHWPYDCCZEFR-NLYUUKGDSA-N 416.514 2.824 0 1 HFAF O=C(N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12)c1cccs1 36368803 YDOMBNFFZSWFJS-CYGHRXIMSA-N 400.504 2.572 0 1 HFAF biogenic Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2C(=O)N2CCCCC2)c1 82146380 AYIKAECYAYSKGF-SFHVURJKSA-N 407.518 2.780 0 1 HFAF COc1cc(-c2cn([C@H]3C[C@H](C(F)(F)F)CNC3=O)nn2)ccc1-n1cnc(C)c1 84616250 YZMAMIUFIAQEJY-BBRMVZONSA-N 420.395 2.687 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)NC[C@H]1C 95679389 LFQBGDDBXZRPNM-SIFCLUCFSA-N 403.523 2.519 0 1 HFAF COC(=O)[C@@H]1C[C@@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1 96174957 TUVUDUBDRIEBRL-RDJZCZTQSA-N 403.442 2.617 0 1 HFAF CC(=O)Nc1cccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)c1 113077614 NAKQANKALBCSRB-HXUWFJFHSA-N 423.448 2.518 0 1 HFAF Cc1cc(C(C)C)nc(N2C[C@@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1 116821855 RJHNCOBPFVAYMW-ROUUACIJSA-N 417.517 2.698 0 1 HFAF O=C(NCc1ccc(F)cc1)c1[nH]c(-c2ccc(Br)cc2)nc(=O)c1O 205694020 YXSUPAQPJMXEAF-UHFFFAOYSA-N 418.222 2.974 0 1 HFAF O=c1c2c(F)ccn2nc([C@@H]2CCCN2c2ncnc3nc[nH]c23)n1-c1ccccc1 208106034 SKZJHAACVHOCGG-HNNXBMFYSA-N 416.420 2.632 0 1 HFAF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OC(=S)c1ccccc1 254143447 IKZDKHCUTFBVAG-UPQMVPBKSA-N 402.468 2.594 0 1 HFAF NS(=O)(=O)Cc1ccc(-c2nc3c(I)cccc3[nH]2)cc1 586930213 NYOVLKWYJNWDMQ-UHFFFAOYSA-N 413.240 2.623 0 1 HFAF O=S(=O)(NCCc1nc2c(Cl)ncnc2[nH]1)c1c(Cl)cccc1Cl 586943090 OHVZBXTWTCQFTK-UHFFFAOYSA-N 406.682 2.834 0 1 HFAF NC(=O)[C@H]1CCC[C@H](NC(=O)c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)C1 1772621222 YHXJCWHBOFFPTH-JSGCOSHPSA-N 402.458 2.880 0 1 HFAF N[C@@H]1C[C@H]1c1ccc(NC(=O)CCCNC(=O)c2ccc(O)c3ncccc23)cc1 1857563446 OMBZNTKMLFHSGX-RBUKOAKNSA-N 404.470 2.904 0 1 HFAF CN1CCN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC1=O 1857589930 NPZBKVRAQCZVDA-UHFFFAOYSA-N 420.366 2.822 0 1 HFAF CO[C@H]1O[C@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]45O)[C@]31C[C@@H]2O 2356440720 NMGALPFPYHFHIG-NTFQBSOVSA-N 418.530 2.566 0 1 HFAF O=C(N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@H](O)[C@@H]1O)c1nc2ccccc2s1 2356510987 UHLOHHMZZJPWKY-SPGJAERMSA-N 423.416 2.718 0 1 HFAF Nc1c(C(=O)c2cccc(OCCN3CCOCC3)c2)cnn1-c1ccc(F)cc1 13683013 AZPXSGWGNRAGOU-UHFFFAOYSA-N 410.449 2.536 0 1 HFAF N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)O 28707135 BMFDMQDESJMJEZ-GFCCVEGCSA-N 413.261 2.700 0 1 HFAF COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 28764247 XUHFWCDSFPXZOX-YVSFHVDLSA-N 419.264 2.985 0 1 HFAF COc1ccc(CCNC(=O)C[C@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1 35272235 KRNSTVMZJJNREA-LJQANCHMSA-N 420.517 2.779 0 1 HFAF C[C@@H](C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1csc(N)n1 49070627 LZAQXTZRXQHMOK-KUHUBIRLSA-N 411.531 2.728 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccccc3)n2)CC1 82133400 FZRAWHCTFPIOPY-UHFFFAOYSA-N 415.497 2.742 0 1 HFAF Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5nccn5C)[nH]c34)CC2)no1 95559576 FHFPRPXKXOAFEL-UHFFFAOYSA-N 412.885 2.630 0 1 HFAF COc1ccccc1-n1c(-c2cccc(Cl)c2)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 95586379 AOYDOGJUCOQVHU-UHFFFAOYSA-N 421.844 2.994 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795760 HLZWKGXVCVSAJO-WPFOTENUSA-N 419.525 2.826 0 1 HFAF COc1ccc(C[C@@H]2CCc3cnnn3COC[C@@H](Cc3ccccc3)NC2=O)cc1 95898429 ZTXIXZGWFUPFTL-LEWJYISDSA-N 420.513 2.793 0 1 HFAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CC1)[C@@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 101747899 LXIGLGUCCYVSKA-XQYFPNHVSA-N 411.542 2.998 0 1 HFAF CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)OC)c2ncccc23)CC1 299840666 YIJJQNGJKWINFX-UHFFFAOYSA-N 416.522 2.870 0 1 HFAF NC(=O)C1CCN(c2c(Cl)cncc2-c2ccc(N3CCOCC3)cc2)CC1 299858620 DXSCXUJTRFRNTF-UHFFFAOYSA-N 400.910 2.940 0 1 HFAF CNS(=O)(=O)N1CCC(c2nc3cc(Br)cc(Cl)c3[nH]2)CC1 586955051 SLEFIPWYROWKDG-UHFFFAOYSA-N 407.721 2.622 0 1 HFAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc2N1 587122210 AQVVGYAKWARVTH-KRTXAFLBSA-N 401.370 2.981 0 1 HFAF CN1CCN(c2ccc(-n3cc(-c4ccncc4OC4CCNCC4)cn3)cc2)CC1 653886987 CWQGVPGTEARVPR-UHFFFAOYSA-N 418.545 2.817 0 1 HFAF O=C(O)Cn1cccc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179391 KLKBNERCYMRCKQ-IUODEOHRSA-N 402.756 2.933 0 1 HFAF COC(=O)C[C@@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963228486 SCLOUHFFIKGCNC-REWPJTCUSA-N 406.438 2.649 0 1 HFAF Cn1c(CN2CCCC2)cc2cc3c(cc21)COCc1c-3nc(O)c(C(=O)O)c1O 1857761654 SEGMYKYDVNMSLM-UHFFFAOYSA-N 409.442 2.976 0 1 HFAF COc1nn(-c2ccccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 1911579797 BLKPAPOAEPCQQA-UHFFFAOYSA-N 404.434 2.763 0 1 HFAF S=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCCC1)Nc1ccc(-n2cccn2)cc1 2356286015 IWDHIAQPCGINPU-WOIUINJBSA-N 424.618 2.965 0 1 HFAF CC(C)(C)CCN1CC2(C1)CN(C(=O)c1ccc(Cl)cc1)C[C@H]1COCCN12 2356288417 DASYVCXAINPDMN-IBGZPJMESA-N 405.970 2.987 0 1 HFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3cccs3)cc2C[C@H]1C 4971589 HQNXCHNQBTVIRG-CQSZACIVSA-N 420.556 2.916 0 3 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)C1 768781 GCKAISIIGFLDQR-LMMKCTJWSA-N 401.850 2.762 0 1 HFAF Cc1cc(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)ccc1Br 4564596 KEKSOTQQNGCXMR-OGRXGRENSA-N 403.276 2.893 0 1 HFAF CC(=O)N1CCc2c(sc3c2c(=O)n(-c2cc(Cl)ccc2C)c(=O)n3C)C1 6805071 GPQZQXGVPXFPIM-UHFFFAOYSA-N 403.891 2.617 0 1 HFAF C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(Br)c1 13489409 YSFQAQOMUCVTNV-LLVKDONJSA-N 418.295 2.732 0 1 HFAF COc1ccccc1N1CCN(c2c(C(C)=O)c(-c3ccccc3)nn(C)c2=O)CC1 13863394 JALWBCWMBMTPNJ-UHFFFAOYSA-N 418.497 2.985 0 1 HFAF Cc1cccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)c1 16042145 YFZBJVTZUSFVJF-KGVIQGDOSA-N 422.529 2.949 0 1 HFAF biogenic CC(C)Oc1ccccc1N1CCN(CC2=NO[C@H](CN3CCCCC3=O)C2)CC1 26402242 JAUBBRVLQJATCN-FQEVSTJZSA-N 414.550 2.753 0 1 HFAF CN1C(C(=O)Nc2nc(C(F)(F)F)cs2)=C(O)c2ccccc2S1(=O)=O 28089141 MOLLGDBAGHXCQZ-UHFFFAOYSA-N 405.379 2.661 0 1 HFAF CN[C@@H]1CCN(c2c(F)cc3c(=O)c4c(O)nsc4n(C4CC4)c3c2OC)C1 34894746 BLXRXCUUZCJCNX-SECBINFHSA-N 404.467 2.598 0 1 HFAF CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1 35795123 ZLCPVRGCDLWJGX-UHFFFAOYSA-N 404.513 2.515 0 1 HFAF C[C@H]1Cc2ccccc2N1C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 58614355 FALYIDUHLHVLSL-HNAYVOBHSA-N 402.498 2.901 0 1 HFAF COc1ccc(-c2cn3nc(-c4ccccc4)cc3c(=O)n2CCOCCO)cc1 72173217 GUVDYUIUSGVSKJ-UHFFFAOYSA-N 405.454 2.848 0 1 HFAF O=C(Cc1ccccn1)N1CCc2nc(-c3cc4cc(F)ccc4[nH]c3=O)[nH]c2C1 84617174 UERWICPZMOCMDN-UHFFFAOYSA-N 403.417 2.580 0 1 HFAF O=P(O)(O)C(Nc1cc(-c2ccc(OC3CCC3)cc2)ccn1)P(=O)(O)O 84653274 KOTCUKJFDSXHNS-UHFFFAOYSA-N 414.291 2.731 0 1 HFAF O=C(O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@H](CO)O1 95901309 BPSRPVVMUNHJKG-CVFBZQACSA-N 416.405 2.939 0 1 HFAF COc1ccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95903969 MKYNMSIXUUXHSG-SLFFLAALSA-N 419.522 2.564 0 1 HFAF CC(=O)N1CCC[C@@H](c2cccnc2OC2CN(C(=O)c3nc4ccccc4[nH]3)C2)C1 96168879 QCXRRTPEWMJYEZ-MRXNPFEDSA-N 419.485 2.587 0 1 HFAF COC(=O)C1=CO[C@@H](C)[C@@H]2CN3[C@H](C(=O)OC)Cc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 149532650 GOIRIOFZEXZEAF-AEMJQIITSA-N 410.470 2.720 0 1 HFAF CNC(=O)c1c(NC(=O)c2nc(C(C)C)ncc2Nc2ccc(F)cc2)cnn1C 169701814 PFPKMSCQCIXQPV-UHFFFAOYSA-N 411.441 2.828 0 1 HFAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261183154 WNRXKNXWFCFUSX-WGSAOQKQSA-N 417.550 2.639 0 1 HFAF CC(=O)Nc1ccc(-n2nnc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)cc1 299858054 PXPIOLGOTQAZEA-HXUWFJFHSA-N 420.473 2.753 0 1 HFAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587201873 CQXFFJHIIWVZKJ-OAHLLOKOSA-N 401.350 2.842 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CN(C(=O)OC(C)(C)C)CCC1(OC)OC)[C@@H](C2)C3=O 587438734 QVFBOSNLBQCCDG-BTYIYWSLSA-N 419.474 2.811 0 1 HFAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1ccn(CC)n1)CC2=O 587476825 RDOPTSKLVJXCKR-OAQYLSRUSA-N 400.431 2.554 0 1 HFAF CCOC(=O)C[C@@]1(c2cncn2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577055 LRFBOZUZNBXDFJ-UGKGYDQZSA-N 408.410 2.936 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CNS(=O)(=O)c3ccsc32)N1 587843626 JJVWQOKODZSDRI-AYVTZFPOSA-N 417.325 2.719 0 1 HFAF CCOC(=O)[C@]1(c2cnc(OC)nc2)c2ccsc2CCN1Cc1cccn1C 962370668 GDTKYNSQGNMXBD-NRFANRHFSA-N 412.515 2.750 0 1 HFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCc2cccc(N(C)C)c2)nc1 1772577090 QGOYGGIIQAFSIW-UHFFFAOYSA-N 414.535 2.911 0 1 HFAF O=c1c2c3c(sc2ncn1Cc1ccccc1)C[C@H](NCc1cncnc1)CC3 1772614085 CMMCOHRPPQMOEI-QGZVFWFLSA-N 403.511 2.943 0 1 HFAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2COCCO2)cc1F 1772628367 FBZQUICLUFAFPQ-VIFPVBQESA-N 407.876 2.564 0 1 HFAF CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1 13657095 IYBFQAXAJFSRCR-KRWDZBQOSA-N 414.506 2.780 0 3 HFAF COc1ccccc1CNC(=O)NCCCN1CCN(c2ccc(F)cc2)CC1 201475305 YLBCBMYCZSQMEV-UHFFFAOYSA-N 400.498 2.846 0 3 HFAF CCC(=O)N1CCc2cc(S(=O)(=O)NCCN(CC)c3ccccc3)ccc21 4903089 HKULXLGAGJUCHJ-UHFFFAOYSA-N 401.532 2.791 0 1 HFAF COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccco2)cc1 26376454 QLRZUNZYBWSPDK-NRFANRHFSA-N 413.518 2.996 0 1 HFAF COc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2 40836456 GDPOKYCFPRUUIL-QFIPXVFZSA-N 412.449 2.586 0 1 HFAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCc3ccccc3)c2cc1OC 82125795 WPLZFWUCUAYPKF-MRXNPFEDSA-N 421.501 2.961 0 1 HFAF NCCC[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 82158448 UMRZDMGZKKABKI-PKTZIBPZSA-N 418.541 2.962 0 1 HFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3ccc(F)cc32)CC1 101441316 SKBGYYCKJZNLPJ-MAEOIBBWSA-N 413.559 2.501 0 1 HFAF Cc1ccc(-n2nc(C3CCC(N)CC3)cc2NC(=O)c2cnn3cccnc23)nc1 145851272 WHZCYCSTYPFOOA-UHFFFAOYSA-N 416.489 2.856 0 1 HFAF C[C@H](O)c1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1 205248559 BFISIHKMPINGSX-AWEZNQCLSA-N 401.474 2.545 0 1 HFAF CC[C@@]1(O)CCc2c(cc3c(O)c4c(cc3c2O)[C@H](O)CCC4=O)[C@H]1C(=O)OC 211268065 JQTIJUKVLLOBCZ-FXCLAUTBSA-N 400.427 2.605 0 1 HFAF CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 261081846 BUNARIUEVNWERA-QAQDUYKDSA-N 422.620 2.916 0 1 HFAF O=C(O)c1cn(C2CC2)c2c(Cl)c(N[C@@H]3CCN(C[C@@H]4CO4)C3)c(F)cc2c1=O 473111488 ZVVJEKAWOMZLKQ-ZYHUDNBSSA-N 421.856 2.712 0 1 HFAF O=S(=O)(c1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1)N1CCOCC1 586889296 MEAMKRQZBJFWAJ-AVRDEDQJSA-N 409.511 2.955 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(=O)N(c3cccc(Cl)c3)N=C1C(=O)O)O2 587379401 UOTZFUMHNCRZBX-HXUWFJFHSA-N 413.817 2.812 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CNS(=O)(=O)c1ccsc12 587614317 RTUFUZRLZVTSNO-KXBFYZLASA-N 415.448 2.603 0 1 HFAF CCn1ncc2c(F)cc(C(=O)Nc3nnc([C@]4(C)CCN(C(C)=O)C4)s3)cc21 653850839 UIGLMPYLQNQNPL-LJQANCHMSA-N 416.482 2.809 0 1 HFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NC3CCCCC3)cc2C[C@H]1C 4971587 NJZXFMAKMJDBBB-OAHLLOKOSA-N 406.548 2.987 0 1 HFAF CC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](NC(=O)Cc4cccs4)CCN3C2=O)cc1 25199438 KKWWUKZZMJDXGK-CRAIPNDOSA-N 411.483 2.609 0 1 HFAF biogenic O=C(c1ccc(-c2ccc(OCCCN3CC[C@H](O)C3)cc2)cc1)N1CCOCC1 28760753 LUAMLCSPVIJGPA-QFIPXVFZSA-N 410.514 2.662 0 1 HFAF NS(=O)(=O)c1ccc(-c2nc(NCc3ccccn3)cc(C(F)(F)F)n2)cc1 29132473 AGSRHQZFLRAERS-UHFFFAOYSA-N 409.393 2.817 0 1 HFAF O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc([C@@H]2C=CS(=O)(=O)CC2)cc1 38460249 UNRQAHRSLQZAPS-OCCSQVGLSA-N 416.471 2.610 0 1 HFAF COc1ccc([C@H]2[C@H]3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1OC 72181900 FDXCBZIOKCKLEP-XOBRGWDASA-N 413.499 2.898 0 1 HFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95728960 AZEFQNZBMHDYOQ-XNAXPPRUSA-N 410.580 2.830 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccc1)CC31CN(C)C1 95795930 CMPQEJXZZZXPLJ-HXUWFJFHSA-N 405.498 2.560 0 1 HFAF Cc1cnc(-c2cc(Oc3cnc(C(=O)N(C)C)nc3)cc(OC(C)C)c2)[nH]c1=O 96273760 RCESBHOQGDBZSX-UHFFFAOYSA-N 409.446 2.817 0 1 HFAF COCCn1cc(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)ccc1=O 209433658 BYFCFAXFZGTSJR-MJGOQNOKSA-N 422.485 2.846 0 1 HFAF CC[C@H](c1nc2ccc(C(=N)N)cc2[nH]1)n1cc(I)c(C)n1 587184276 HQCXFPMPABJQDT-CYBMUJFWSA-N 408.247 2.956 0 1 HFAF CCOC(=O)C(=O)C[C@]1(C(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554607 IZJLPCCCRCQKTJ-YWZLYKJASA-N 406.337 2.880 0 1 HFAF O=C(NCCc1ccccc1)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 618005100 WHNMEBOWQXNHHQ-XBJMDHIQSA-N 422.912 2.981 0 1 HFAF CC(C)(C)c1ccc(-c2cc(N3CCC(CCNS(N)(=O)=O)CC3)ncn2)cc1 1772585270 QIGQAZVDSXNPLU-UHFFFAOYSA-N 417.579 2.841 0 1 HFAF CC[C@H]1CN(CCNC(=O)c2scc3c2OCCO3)Cc2cc(OC)ccc2O1 12077919 UMQRDOHSGYVBDB-HNNXBMFYSA-N 418.515 2.931 0 1 HFAF c1cc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)ccn1 13794058 ZTDYUDNKAHGYSQ-IBGZPJMESA-N 401.518 2.798 0 1 HFAF CN1C(=N)N[C@](c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)C1=O 45318231 ZREWWVASMZJDGY-HSZRJFAPSA-N 400.438 2.760 0 1 HFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1 199947307 GDLJAVVLJIKZOZ-UHFFFAOYSA-N 404.517 2.829 0 1 HFAF C=CC(=O)N1CC[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1 220430426 NFXTTXHMQKNZQL-LLVKDONJSA-N 401.858 2.502 0 1 HFAF COc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(OC)cn3)nn(C)c2=O)cc1 221926031 HSBXMTGRYZNTGY-APWZRJJASA-N 422.485 2.987 0 1 HFAF CC(=O)c1ncccc1NC(=O)[C@H]1CC[C@H](N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)CC1 299815303 OETCLXZXWZTAOY-FSIGGGPRSA-N 409.486 2.813 0 1 HFAF CCOC(=O)[C@H](NC(C)=O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337123 NLIPZYFJEVUUHN-VCOUNFBDSA-N 415.417 2.717 0 1 HFAF COc1ccc2c(c1OC)[C@@](CS(C)(=O)=O)(c1cccc(C)n1)N(C)[C@@H](C)C2 962617951 BCGJXJYDHBFCQZ-YCRPNKLZSA-N 404.532 2.572 0 1 HFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NCc1ccccn1 2356314035 YZJOCMFTVFOFBI-BRSBDYLESA-N 423.391 2.974 0 1 HFAF COc1ccc([C@H](c2cc(OC)c(OC)c(OC)c2)N2C(=O)CC[C@H]2C(=O)O)cc1 1645045 KUFJVCRFANWHDT-OXJNMPFZSA-N 415.442 2.886 0 1 HFAF Cc1cccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1 8607927 RTDREYWWDIMVJK-UHFFFAOYSA-N 414.487 2.595 0 1 HFAF CCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 20150863 ZJKRNAGZKRBGEB-VKDGWMQASA-N 424.472 2.636 0 1 HFAF CON(C)C(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C 45227831 XDFOGKPEALGJKV-QGZVFWFLSA-N 423.510 2.996 0 1 HFAF OCc1cc([C@H](O)CNCCc2ccc(OC[C@@H](O)c3ccccc3)cc2)ccc1O 73240128 VBMYBJFEOATURT-JWQCQUIFSA-N 423.509 2.863 0 1 HFAF O=C(NCc1ccco1)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081177 FRIXALVGBVTEQB-HNNXBMFYSA-N 423.425 2.832 0 1 HFAF CNC[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95849934 NQJCYDIBEOZMBZ-WHSLLNHNSA-N 417.550 2.645 0 1 HFAF C#CCN(Cc1ccc(F)cc1F)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140409255 YYEDVKBYBCMIBM-NRFANRHFSA-N 418.394 2.858 0 1 HFAF COCC(=O)N1CCC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166456062 XMSWSBVCQVRKNT-HXUWFJFHSA-N 410.474 2.646 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@@]3(O)[C@H]1C5 169341304 XNYCDEFYMIFVLX-CVFUMVCUSA-N 417.505 2.530 0 1 HFAF C=CC(=O)N1CCN(C(=O)CNc2cc(C(F)(F)F)c(Cl)cc2OC)CC1 221998127 FOXVCBAURODPCE-UHFFFAOYSA-N 405.804 2.636 0 1 HFAF NS(=O)(=O)c1ccc(-n2nc(-c3ccc4c5c(cccc35)CC4)ccc2=O)cc1 653707691 FROJFHCODSNRJI-UHFFFAOYSA-N 403.463 2.799 0 1 HFAF COc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)ccc1OCC(=O)N1CCOCC1 653884608 GQLPAZSXNURYAX-YVLHZVERSA-N 412.417 2.565 0 1 HFAF O=C1C[C@]2(NC3(CC3)Cc3ccc(Br)cc32)[C@@H](C2CCOCC2)CN1 961747149 GPNWTJGSYVYHKE-YLJYHZDGSA-N 405.336 2.885 0 1 HFAF CCOC(=O)[C@]1([C@H]2CCCCCC2=O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963236962 TVCIZISRNGMVHE-XKDCRVNJSA-N 410.470 2.742 0 1 HFAF Cc1ccccc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21 1772637457 XQKRRUYFPCAHGD-VGSWGCGISA-N 420.513 2.780 0 1 HFAF CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(C(=O)NC)c1OC 1857575350 UBKKKDQKSNBDPK-UHFFFAOYSA-N 424.436 2.831 0 1 HFAF CC[C@@H]1CN2CC[C@]3(Nc4cccc(O)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 1857585782 VJJRSIFBYURWHV-HMOBUCLISA-N 400.475 2.563 0 1 HFAF COC(=O)C1=C(Cn2ccnc2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 1857606943 FNNKXLFKIBVQDU-HXUWFJFHSA-N 411.462 2.871 0 1 HFAF CS(=O)(=O)c1ccc(CNC[C@@H]2Cn3c(-c4ccc(F)cc4)cnc3CO2)cc1 2356316422 ILONFPYPQDGOKO-GOSISDBHSA-N 415.490 2.781 0 1 HFAF O=S(=O)(Cc1ccccc1)NC[C@@H]1Cn2c(-c3ccc(F)cc3)cnc2CO1 2356522341 DUYGGWOVURSYGK-GOSISDBHSA-N 401.463 2.708 0 1 HFAF COc1cc(OC)cc(C(=O)NC[C@H]2CCCN(C(=O)c3csc(C)n3)C2)c1 11953689 VNTDXOHJALGRHI-CQSZACIVSA-N 403.504 2.751 0 3 HFAF CN1CCN(C(=O)C2=C[C@@H](C(C)(C)C)C[C@@H](OCc3ccc(CO)cc3)O2)CC1 13656850 WTOKQBRVQSBYIQ-CTNGQTDRSA-N 402.535 2.762 0 3 HFAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N[C@@H]1c1ccc(F)c(Cl)c1 61958854 PFBGKXOPGZXBFR-MRXNPFEDSA-N 414.842 2.910 0 3 HFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(C)=O)CC(C)(C)O2 760366 JEPIPIUNLLHRON-WSTZPKSXSA-N 418.534 2.817 0 1 HFAF COc1cc(OC)c2c(c1OC)[C@H](O)O[C@@H]1c3cc4c(cc3CCN(C)[C@H]21)OCO4 14887239 OYKXUBNSGAJQOO-KCZVDYSFSA-N 415.442 2.733 0 1 HFAF biogenic COCCn1c(-c2ccnc(N[C@H](C)COC)n2)c(-c2ccc(F)cc2)c(=O)n1C 28523257 MXJJKEOHDMGFMP-CQSZACIVSA-N 415.469 2.543 0 1 HFAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)/C(=C\C=C4\CCCC(C)(C)C4)[C@@H]3[C@@H]2[C@H]1OC(C)=O 33955587 LJWUZALDGBNRAU-RFNGOUFYSA-N 420.458 2.762 0 1 HFAF CS(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72103650 KHFDHNMQJOZVQR-SFHVURJKSA-N 407.923 2.612 0 1 HFAF CN(CCCOc1ccccc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 84726027 UTGCTGKRHMFEBQ-NRFANRHFSA-N 402.445 2.845 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCC1)O2 95701394 UWAPHDQQEUDISK-AXEQNPPNSA-N 415.534 2.593 0 1 HFAF CN(C)CC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874852 XOEXXRKEOJLPAM-CUYJMHBOSA-N 407.558 2.666 0 1 HFAF COC(=O)c1ccc(-c2[nH]c3ccccc3c2C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)cc1 103300868 REQFTFVBWQCGBV-PMACEKPBSA-N 417.465 2.653 0 1 HFAF Cc1onc2c1C[C@]1(CC2)Cc2ccc(Br)cc2[C@@]12N=C(N)N(C)O2 141747000 NONDATZVIXXJBM-ROUUACIJSA-N 403.280 2.821 0 1 HFAF NC(=O)c1ccc(N[C@H]2CNC[C@@H]2c2ccc(OC(F)(F)F)cc2)c2cncnc12 143751452 ZIRLUWNUUJIIGT-PBHICJAKSA-N 417.391 2.795 0 1 HFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1CNc2ccccc21 209411370 RUHSAAUEEQOTBI-ICSRJNTNSA-N 412.921 2.615 0 1 HFAF C[C@H](O)C[C@@H]1C[C@H](O)/C=C/C=C/C=C/C[C@@H](O)C[C@@H](O)C/C=C/C=C/C=C/C(=O)O1 257539598 SEDBAVXIUFCBOQ-VQRMLBBXSA-N 418.530 2.663 0 1 HFAF C=CS(=O)(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)OCc1ccc(F)cc1 299823509 DUGPCZHFWXIYOQ-SNAWJCMRSA-N 421.446 2.973 0 1 HFAF O=[n+]1[nH]c2c(I)cnn2c2cc(NCc3ccco3)ccc21 377845421 YEYRMCKXZNZLDR-UHFFFAOYSA-N 408.179 2.540 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc3c(cc2[nH]1)OCCO3 586965089 JRXSFNZIROXCSC-UHFFFAOYSA-N 411.491 2.791 0 1 HFAF O=C1N[C@@H]2CCCC[C@H]2N[C@H]1c1ccccc1NS(=O)(=O)c1ccc(F)cc1 618014641 OKNAZMDUQZWHRH-QRVBRYPASA-N 403.479 2.698 0 1 HFAF COc1cc2c(c(OC)c1O)[C@H]1c3c(cc(OC)c(O)c3OC)[C@H]3OC[C@H]1[C@H]3CO2 2356594524 BLVHSYRLWIZCKW-DVXDEPIFSA-N 416.426 2.974 0 1 HFAF COc1ccccc1[C@@H]1CN(CCNC(=O)c2cnsn2)Cc2ccccc2O1 12029506 NIUOBTTURAJLJJ-FQEVSTJZSA-N 410.499 2.912 0 1 HFAF CCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12 28758524 QKXCOCQWEKAVGF-KGLIPLIRSA-N 415.881 2.872 0 1 HFAF CO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@@H]3CC[C@@](C)(OC(C)=O)[C@H]4[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H]34 40917656 BFRZTCFDEPTFFN-XJJNDHGASA-N 424.534 2.620 0 1 HFAF CO[C@@H]1CC[C@]2(C)OC[C@H](C)[C@H]3C[C@@H](C)[C@@H](OC(C)=O)[C@H]4[C@H](C[C@@]1(C)O)O[C@H]2[C@@H]34 42889599 SHHCCZSDXWGINH-DLKFXROXSA-N 410.551 2.949 0 1 HFAF CC(C)N1C[C@@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)Oc2c(C(N)=O)cccc2C1=O 95872361 KYHQDMWEGICBBB-PBHICJAKSA-N 419.522 2.900 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Cl)cc3N)ccc2F)(C(F)F)COC1 113659209 VUEPUGVSDIHZRM-KRWDZBQOSA-N 413.787 2.556 0 1 HFAF C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cn2c(=O)c1-c1ccccn1 114789919 GAGFVVAGSUEEKQ-NSHDSACASA-N 402.393 2.735 0 1 HFAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Oc1ccc(Br)cc1 169294015 YXLOWKBVOAIKOB-UGMMYLGUSA-N 416.271 2.798 0 1 HFAF O=C(Nc1cc(C2CNC2)nn1-c1ccc(C2CC2)cc1F)c1cnn2cccnc12 204771759 LIDCOYJXXSBVPZ-UHFFFAOYSA-N 417.448 2.871 0 1 HFAF CCCCCNC(=O)CCNC(=O)[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253770781 GWAHPQKDTMXRNA-GWKLZUPVSA-N 408.539 2.794 0 1 HFAF O=C(O)[C@@]1(c2ccc(Br)cc2)CCc2nc3nc(O)nc(O)c3cc2C1 587365999 JNWJOSBQBJHNCF-SFHVURJKSA-N 416.231 2.710 0 1 HFAF CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587396813 WIRLSUNSBJXHOD-HYBUGGRVSA-N 422.481 2.893 0 1 HFAF COc1cc2c3c(c1)O[C@@](C)(c1c(I)cnn1C)[C@@H](C2)C3=O 587428669 PXHZPRFYSAHSNX-MGPLVRAMSA-N 410.211 2.696 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cc(=O)n(CC(C)C)c(O)n1 587869120 BYXUPEWADMMARS-UHFFFAOYSA-N 409.368 2.880 0 1 HFAF COc1cc2c(cc1OC)[C@]1(C(=O)N(CCC(=O)O)c3ccccc31)N(C)[C@@H](C)C2 962620403 HIKQMWMGFSXKJP-LFVRLGFBSA-N 410.470 2.645 0 1 HFAF COc1cc(CC(N)=O)ccc1N=c1[nH]nc(-c2ccccc2OC)c2c1CCC2 1857583993 CUYYTBDGHMEMIJ-UHFFFAOYSA-N 404.470 2.843 0 1 HFAF COc1cc(C[C@@H]2CO[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H]2CO)cc2c1OCO2 2356455290 NEKCZSOZRUNPLY-SIFCLUCFSA-N 416.426 2.700 0 1 HFAF NC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)NCc2ccc(F)c(F)c2)O3)c1 61903244 UHPRHRQYDUVIFK-IBGZPJMESA-N 409.392 2.746 0 3 HFAF C[C@H]1CCC[C@@H](NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)[C@@H]1C 5785797 QJUCDWALFNFHBW-JJRVBVJISA-N 415.939 2.988 0 1 HFAF Cc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCO)CC(=O)N23)c1 26771849 IJYSYCPWLOFYJF-OFNKIYASSA-N 403.482 2.544 0 1 HFAF biogenic CS(=O)(=O)c1ccc([C@@H](C[C@@H]2CC[C@@H](O)C2)C(=O)Nc2cnccn2)cc1Cl 38653360 VBTKTLBFIDYEIU-BPLDGKMQSA-N 423.922 2.807 0 1 HFAF N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cnc3ncccn23)CC1 40414305 DOHKHSZNXWSFJH-QGZVFWFLSA-N 403.408 2.569 0 1 HFAF CCCC(=O)NCC1CCN(CCOC(=O)c2cc(Cl)c(N)cc2OC)CC1 40936963 HEQQKKKJOLCYQN-UHFFFAOYSA-N 411.930 2.716 0 1 HFAF CN1C(=O)[C@@](c2cccc(-c3cncnc3)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N 72183225 AMYWYRFRJYJRAM-HSZRJFAPSA-N 417.517 2.807 0 1 HFAF CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N 95573687 HTYABFBMEWNERT-UHFFFAOYSA-N 417.878 2.540 0 1 HFAF CN(C[C@H]1CCCCN1C)C(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 168536815 NVXVGZVMLBZGOZ-LJQANCHMSA-N 408.546 2.796 0 1 HFAF Cc1nc(C(C)(C)NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)no1 206694015 YRQNYCZXLLIGQU-UHFFFAOYSA-N 407.421 2.682 0 1 HFAF OC[C@H](O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F 299869661 VAPOMSIOLKMAIW-PXQFTUOKSA-N 415.444 2.868 0 1 HFAF Cc1ccc(-c2csc(N3C[C@@H](O)C[C@H]3C(=O)NC[C@H]3CCCO3)n2)cc1C 299884096 SMPKITOAIPOGJV-SCTDSRPQSA-N 401.532 2.662 0 1 HFAF CN(Cc1nc2c(Cl)c(Br)cnc2[nH]1)S(=O)(=O)c1cccnc1 586929517 XBFBDVZXGOVGKF-UHFFFAOYSA-N 416.688 2.590 0 1 HFAF N=C(N)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1 586945362 DRTFCTUOMYNKJC-UHFFFAOYSA-N 401.473 2.647 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1ccccc1OCC(=O)N1CCC(O)CC1)[C@@H](C2)C3=O 587443690 LZFCENGFJIBWHK-MHECFPHRSA-N 423.465 2.546 0 1 HFAF CCOC(=O)[C@@H]1CN(CC)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587580373 CAPDTDCHYYLPKG-XKDCRVNJSA-N 411.454 2.998 0 1 HFAF Cc1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)nn1 1772611099 CXSYIXPNRMXLGI-UHFFFAOYSA-N 403.446 2.782 0 1 HFAF CCC1(CC)C[C@@H]1C(=O)NCC(=O)N1CCN(Cc2cc(Cl)ccc2N)CC1 1857761931 AZNFEKMBPZVEHH-QGZVFWFLSA-N 406.958 2.509 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@@H](NCc2cccc(Cl)c2)C[C@H]1O 2356289567 XHBGRZXYHRGAIK-MYGLTJDJSA-N 424.932 2.882 0 1 HFAF COc1cc([C@H](c2cc(O)c3c(c2)OCO3)[C@@H]2COC(=O)[C@@H]2C)cc2c1OCO2 2356467698 AGAANQSMHDUWGU-ZEWFUEFWSA-N 400.383 2.799 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(CNc5c4ccc(OC)c5OC)[C@@H]3C[C@H]12 2356652318 WMTJYGDCEAUNSW-FSQCAWMCSA-N 414.502 2.553 0 1 HFAF C[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC3CCCC3)c2c1 2933413 BDSJEPMJXSNWIK-CQSZACIVSA-N 417.531 2.764 0 1 HFAF COc1ccc(CN(C)Cc2csc(C)n2)c(OC[C@H](O)CN2CCCC2)c1 11933922 DDPYRNQNHRXBOZ-LJQANCHMSA-N 405.564 2.928 0 1 HFAF O=C(O)/C=C/C=C/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 28476986 YBROKEKACBSRCY-WREVRMEBSA-N 420.889 2.747 0 1 HFAF O=C1O[C@@H](COc2cnsn2)CN1c1ccc(N2Cc3cccnc3C2)c(F)c1 38396092 ZAWKYFFPDUKCBQ-CQSZACIVSA-N 413.434 2.997 0 1 HFAF CCCCCCNC(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 72106502 QJUUONATYJIXMS-WOJBJXKFSA-N 418.538 2.592 0 1 HFAF Cc1ncc2c(-c3nnc4c(n3)NC(=O)C4(C)C)nn(Cc3cccc(F)c3F)c2n1 207362473 WDJLWIIPYSERLC-UHFFFAOYSA-N 422.399 2.543 0 1 HFAF COc1cccc2c1[nH]c(=N)n1nc(CN3CCN(c4ccccc4F)C[C@H]3C)nc21 473247486 DJELAMXUNKZXCL-CQSZACIVSA-N 421.480 2.548 0 1 HFAF O=C(c1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1)N1CCN(CCO)CC1 586885977 ASCBUAODQCIYLH-ZEMPLXOASA-N 408.546 2.781 0 1 HFAF CCCS(=O)(=O)N1CCC(c2nc3ccc(Br)c(O)c3[nH]2)CC1 586953736 YVDWEFSMOUJQFH-UHFFFAOYSA-N 402.314 2.950 0 1 HFAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)[C@H]1O 587350553 GYBXTWPPZTZXFL-WNOPAQSVSA-N 418.376 2.912 0 1 HFAF COC(=O)[C@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587397465 AUHGOJCEXAQBRF-KXXRBXEXSA-N 416.474 2.852 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2ccncc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587779830 WNLHRADGVITDIS-WYRIXSBYSA-N 421.266 2.893 0 1 HFAF COc1ccc(S(=O)(=O)N2CCC[C@H](Cn3ccnc3)C2)cc1Br 653861701 DCBBRMLZPYQDDR-CYBMUJFWSA-N 414.325 2.755 0 1 HFAF O=C(N1CCN(c2ncnc3ccccc23)CC1)C1(c2ccc(F)cc2)CCNCC1 1857774711 OOKYKUIFKAOZTC-UHFFFAOYSA-N 419.504 2.739 0 1 HFAF CCCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)[C@@H]2[C@@H]1C=NN2C 1911572865 YMPGOMOXSWUINN-ZIEMKYJDSA-N 414.550 2.584 0 1 HFAF O=C(Nc1ccc(F)cc1F)c1ccc(CN2CC(=O)N3CCCC[C@@H]3C2=O)cc1 6877476 QNEIXOTYICXKGY-LJQANCHMSA-N 413.424 2.940 0 1 HFAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2SC5)CC1 13600106 MXQGQZWHSBOIEP-UHFFFAOYSA-N 405.476 2.709 0 1 HFAF COc1cccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)c1 13760158 WSNUQMQZFVEAAU-MRXNPFEDSA-N 403.378 2.780 0 1 HFAF COc1ccc([C@@H](O)[C@@H]2CO[C@@H](c3ccc(OC)c(OC)c3)[C@@H]2CO)cc1OC 14435796 YHXRGUWLQJECEW-AJAKECSLSA-N 404.459 2.751 0 1 HFAF in-vitro CCOC(=O)CN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1 28136834 AFHDVVVJYAJYTO-UHFFFAOYSA-N 405.882 2.885 0 1 HFAF CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)NCCCCO[N+](=O)[O-])O2 28876819 ZNJZBFIWGULDPK-FQEVSTJZSA-N 408.451 2.726 0 1 HFAF Cn1c(OC[C@@H](O[C@H]2CCCCO2)c2ccccc2)nc(-c2ccncn2)cc1=O 146499927 MZKZWPIZMPASPM-CTNGQTDRSA-N 408.458 2.901 0 1 HFAF NC[C@@H](c1ccc(F)cc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219307586 QOAJNEZEOFGNDX-IBGZPJMESA-N 410.472 2.826 0 1 HFAF CCNC(=O)[C@H]1C[C@@H]1c1[nH]nc2cc(NC(=O)N[C@H](COC)c3ccccc3)ncc12 219747121 DWUMRPOKMOAMGR-RLFYNMQTSA-N 422.489 2.707 0 1 HFAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(O)ncnc3[nH]2)CC1 587092684 WUKHLLVXKNTTHZ-UHFFFAOYSA-N 417.388 2.864 0 1 HFAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(S(=O)(=O)Nc2ccccn2)cn1 587655235 XVAMIVUUSYOVHL-UHFFFAOYSA-N 413.846 2.630 0 1 HFAF CNC(=O)c1cccnc1Nc1nc(-c2ccc(OC)c(OC)c2)cc2nccn12 1772623618 KKLNMYLKXXLDNF-UHFFFAOYSA-N 404.430 2.912 0 1 HFAF COc1ccc2c(c1)CCN=C2C[C@H]1CN(S(=O)(=O)C(C)C)CC[C@@H]1CC(=O)O 2356342689 YIRLDMMANJNVHR-WBVHZDCISA-N 422.547 2.582 0 1 HFAF Cc1cccc(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1 5068281 KRBRBZVSKASNMT-INIZCTEOSA-N 416.528 2.816 0 3 HFAF CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)CC1 4238814 FIMWGUVCIGQQOJ-UHFFFAOYSA-N 404.499 2.656 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3=COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 6380853 QRXSRQZHGJSLHG-AABGKKOBSA-N 412.394 2.677 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO[P@@]2(=O)OCc3ccccc3O2)O1 29341670 ASXUEYAMRMNCLY-IYKPIITMSA-N 403.335 2.820 0 1 HFAF CC(C)(C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 45283821 CCCYJYXHEXCZFE-UHFFFAOYSA-N 415.465 2.868 0 1 HFAF O=C(NCc1ccncc1N1CCOCC1)c1cncc(-c2ccc(Cl)cc2)n1 64454284 XODADHNSUQUULV-UHFFFAOYSA-N 409.877 2.959 0 1 HFAF COC(=O)c1ccc(OC)c(OC)c1Oc1c(OC)ccc2c1C(=O)N(C)CC2 85945806 YEEIJXVGAOGBJG-UHFFFAOYSA-N 401.415 2.919 0 1 HFAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCC5)CC(=O)N4[C@H]3CO)cc2)c1 95797514 ZYPUCDRWDCVNHM-GPXNEJASSA-N 420.509 2.660 0 1 HFAF C[C@@H]1CN(Cc2ccc(Cl)o2)C[C@@H]1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1 142639286 ZSTHLCRVPMHGFU-DOMZBBRYSA-N 417.897 2.794 0 1 HFAF COc1nccc2oc(-c3cnc4ccc(OCCC[S@](C)(=N)=O)nn34)cc12 219600495 OWGOKZPGUVVMKC-MUUNZHRXSA-N 401.448 2.992 0 1 HFAF C[C@H](F)[C@H](N)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587125157 RMHWKXYYSYKJJR-BTYIYWSLSA-N 424.524 2.920 0 1 HFAF COC(=O)c1ccc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2c1OC 587194075 ZPDQPIXTCUFANK-UHFFFAOYSA-N 411.458 2.878 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C1)O2 587397475 AUOJCJQLPJAXQB-VGSWGCGISA-N 410.426 2.777 0 1 HFAF CCCc1c(O)ccc2c1O[C@](C)([C@H](C(=O)OCC)[C@@H]1CCS(=O)(=O)C1)CC2=O 587494808 YUEUCNGMUIUYBB-MPKWNAGQSA-N 424.515 2.683 0 1 HFAF CS(=O)(=O)Nc1ccc(-c2csc(/C(=C/c3ccccc3O)C(N)=O)n2)cc1 587923782 OAZARRZIRWHQBX-XNTDXEJSSA-N 415.496 2.913 0 1 HFAF Oc1ncnc2c(-n3cc(CCN4CCC(c5ccncc5)CC4)cn3)nccc12 653737482 JOPSCFKAECJOQR-UHFFFAOYSA-N 401.474 2.733 0 1 HFAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC=C(Cn1ccnc1)[C@H]2CCC1=CCOC1=O 653764342 HGHZNTFTPJUJBK-IXTNQLDESA-N 400.519 2.869 0 1 HFAF CN1CC[C@@]23c4cc(O)ccc4C[C@H]1[C@]21CC[C@H]2[C@H]3[C@@H](CN2C(=O)c2ccccc2)O1 1772625487 SFNHWRUBLKGHQX-QLOWITMTSA-N 416.521 2.962 0 1 HFAF Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc3c(cc12)CCC3 1857584930 ANPWBZXIGGJMRD-UHFFFAOYSA-N 421.570 2.749 0 1 HFAF Cc1ccc(S(=O)(=O)N2C[C@H](F)[C@@H](OCc3nc4ccccc4n3C)C2)cc1 2356321445 NWENTIMDVUFLFI-LPHOPBHVSA-N 403.479 2.810 0 1 HFAF CN(CCCn1ccc(NC(=O)OCc2ccccc2)nc1=O)CCc1ccccn1 61922419 GERPHUCIVOVVCX-UHFFFAOYSA-N 421.501 2.952 0 3 HFAF COc1ccc(-c2noc(-c3c(F)cccc3Cl)c2C(=O)NC[C@H](O)CO)cc1 776921 OMYNKVJPVMUEQT-LBPRGKRZSA-N 420.824 2.893 0 1 HFAF Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CCC(O)CC1 29038100 OEGCGEQYCKTJHY-PKOBYXMFSA-N 420.575 2.793 0 1 HFAF O=C(NCC1(CO)CCCC1)c1nc(CN2CCC(F)(F)CC2)n2ccccc12 71329941 NAIUQZFQDFINIL-UHFFFAOYSA-N 406.477 2.848 0 1 HFAF CSCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82220086 YVHAAYAHCOQCCT-MJGOQNOKSA-N 420.579 2.526 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95703477 AKVWJNLHFWAHRF-UDCIVVNRSA-N 424.545 2.862 0 1 HFAF Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1 101393821 KCRUDDASSAEKRZ-PIPMEXSNSA-N 420.575 2.961 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3C[C@@H]4CC[C@H](C3)O4)cc2OC)ncc1Cl 147718942 QWPJBTLHACIJGU-BETUJISGSA-N 403.870 2.927 0 1 HFAF O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2cncc(C(F)(F)F)n2)n1 150203645 TZFDNBDLBXIBSP-OAHLLOKOSA-N 418.379 2.594 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)C[C@@H](C)O)n3)C2)cc1 169709908 BOQQFVCXDDJGST-LLGFUMIMSA-N 412.534 2.753 0 1 HFAF CCNC(=O)Nc1cc(N2CCN(C)CC2)c(C(=O)Nc2cccc(Cl)c2)cn1 299830135 MZIJVOUGZRTBAC-UHFFFAOYSA-N 416.913 2.881 0 1 HFAF O=[S@](CCCc1nc2c(O)nc(S)nc2[nH]1)c1ccc(Br)cc1 586960587 WEFSVRNOXNMYHX-HSZRJFAPSA-N 413.322 2.850 0 1 HFAF C[C@@]1(COC(=O)c2ccccc2N)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962660446 HLRVCFXPGLZRGQ-RPWUZVMVSA-N 419.481 2.988 0 1 HFAF CCOc1ccc2c(c1)[C@@]1(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)C(=O)N2 962982971 XSYXYLGLSYDGOY-LIRRHRJNSA-N 408.788 2.812 0 1 HFAF COc1cc([C@@H]2OC[C@@H]3[C@@H]2CO[C@@]3(OC)c2cc(OC)c(O)c(OC)c2)ccc1O 2356396821 WZWOURQOSSCHSL-QQVJTJINSA-N 418.442 2.957 0 1 HFAF COc1cc2c(c(OC)c1OC)N[C@@H]1CC[C@]34CCCN5CC[C@]21[C@]53OC(=O)C4 2356529900 VWICKHXMCOAZGP-VUVCYMEASA-N 400.475 2.667 0 1 HFAF COC(=O)[C@@H]1CC[C@H]2[C@@]3([C@@H](O)OC(=O)[C@H]13)[C@@H](OC(C)=O)C[C@H]1C(C)(C)CCC[C@]12C 2356793286 HDLVMDBVLCRDRE-HLYVMKFFSA-N 422.518 2.831 0 1 HFAF COc1ccc(C[C@@H](N)c2csc(Nc3cc(NCCCO)ncn3)n2)cc1 61906263 ZWCBXUQSJSODSU-OAHLLOKOSA-N 400.508 2.722 0 3 HFAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4044157 QMWIJSJTRRMNNJ-RBBKRZOGSA-N 424.501 2.566 0 1 HFAF COc1ccccc1Nc1ncnc2sc(C)c(S(=O)(=O)N3CCOCC3)c12 8766777 NZLZRHGXXQHBQQ-UHFFFAOYSA-N 420.516 2.773 0 1 HFAF O=C1Nc2ccccc2C(c2ccccc2F)=N[C@H]1NC(=O)[C@H](O)c1ccccc1 26375490 GIEFIYDVZICVLM-RTWAWAEBSA-N 403.413 2.791 0 1 HFAF NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(I)cc2)c1 30985411 WMSZKIBSIKBOMZ-UHFFFAOYSA-N 417.228 2.583 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 32017119 LSXMZVQPXHYPJJ-ODNVZBEZSA-N 416.330 2.616 0 1 HFAF O=C(O)CCCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 36330660 NUINOBWBMANBMS-UHFFFAOYSA-N 405.539 2.748 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CC(C)C)CC1 40950772 FWUCJYNFNPHUKZ-UHFFFAOYSA-N 411.930 2.714 0 1 HFAF CC(=O)NCc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1 49053231 JSRNAKDXAPQVRG-UHFFFAOYSA-N 408.487 2.707 0 1 HFAF Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc(F)cc4)nc23)n1 49116335 VZVVPDLBYXFYCO-UHFFFAOYSA-N 401.405 2.998 0 1 HFAF CN1CCC[C@@H]1COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081580 MECQFCSTPKQXSF-HUUCEWRRSA-N 403.504 2.893 0 1 HFAF Cc1ncsc1CCn1c(=O)c(NCC2CCCCC2)c2n(c1=O)[C@H](C)CN2 82211651 LSMWVKCUOOEHQF-CYBMUJFWSA-N 403.552 2.996 0 1 HFAF CC(=O)O[C@H]1[C@@H]2[C@@H](O)[C@]3(OC2(C)C)[C@@](C)(O)CCC[C@@]3(C)[C@H]1OCc1ccccc1 95486000 RYSYZOACUZFMTN-FAESKGDZSA-N 418.530 2.983 0 1 HFAF biogenic,in-vitro CC[C@H](C)C(=O)O[C@@H]1CCC=C2C=C[C@@H](C)[C@@H](COC(=O)C[C@@H](O)CC(=O)O)[C@@H]21 95559747 IBEBWEGAFOWZMK-AQHBZZKSSA-N 408.491 2.872 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(C)C[C@H]1C 95693296 IMTXHMNNEPVREU-VWKPWSFCSA-N 417.550 2.861 0 1 HFAF CN1C[C@H](c2ccc(F)c(F)c2)[C@]2(SC(=O)NC2=O)[C@]12C(=O)Nc1ccccc12 96903542 BOGPHYYLTQFWJY-OITMNORJSA-N 415.421 2.563 0 1 HFAF C#CCN(Cc1ccc(OC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140407659 ITGYMXMCPVDDKM-JOCHJYFZSA-N 412.440 2.588 0 1 HFAF NC(=O)COc1cc(-c2cncnc2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144820369 WAWMLXCIXKQNGE-LJQANCHMSA-N 401.344 2.786 0 1 HFAF Cc1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccccc1 169724678 BGRNDLCMXYLLSS-UHFFFAOYSA-N 412.389 2.995 0 1 HFAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c1 200100916 VVMAPOUODMPFQU-UHFFFAOYSA-N 408.418 2.758 0 1 HFAF C[C@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ccc2[nH]1)n1cc(F)cn1 205304174 MXZDUQBFEKBHFI-HUUCEWRRSA-N 411.485 2.742 0 1 HFAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCCN1S(C)(=O)=O 205474230 DRTYSNLMZHQFMN-JUXOCIIHSA-N 420.575 2.647 0 1 HFAF O=C(O)CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(=O)O)c(C(=O)O)c1 473089627 SJBBCWVNHMNDGW-UHFFFAOYSA-N 409.341 2.771 0 1 HFAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2nc(Br)c[nH]c-2n1 587259856 NNOVGDGXLMSHGR-LBPRGKRZSA-N 419.283 2.773 0 1 HFAF NC(=O)c1c(O)ncc2c1CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582021 YISOHSIURRUQEL-JPYJTQIMSA-N 418.405 2.785 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)c(F)c2)(C(O)O)N1 587724513 IRAIOFWCSXYUNX-QPFGOUBPSA-N 402.210 2.955 0 1 HFAF Cc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857613030 CYCYLAWLBBGIQJ-UHFFFAOYSA-N 424.526 2.759 0 1 HFAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)N2CCOCC2)CC[C@]1(C)O 2356444978 PUORSTHUDOCGHR-UEXGIBASSA-N 423.579 2.619 0 1 HFAF O=C(CN(Cc1cccs1)C(=O)CNC(=O)c1ccco1)NC1CCCCC1 6334085 SZHSASDKWMYXHJ-UHFFFAOYSA-N 403.504 2.549 0 3 HFAF COc1ccc(N2C(=O)c3ccccc3NC(=O)[C@H]2C(=O)NCc2ccco2)cc1 95598983 PGDBVOCRFBYOBB-LJQANCHMSA-N 405.410 2.572 0 3 HFAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758532 ZFWSFHDQWYZUED-UYAOXDASSA-N 416.518 2.789 0 1 HFAF COc1ccc(-c2noc(-c3c(F)cccc3Cl)c2C(=O)NC[C@@H](O)CO)cc1 776922 OMYNKVJPVMUEQT-GFCCVEGCSA-N 420.824 2.893 0 1 HFAF COc1ccc([C@@]2(O)N(C)C(=O)c3ccccc3[C@]2(O)c2ccc(OC)cc2)cc1 1648554 PAGDRAMRAMMAND-RPWUZVMVSA-N 405.450 2.871 0 1 HFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NC2CCCC2)C(=O)[C@@]31C 6824023 WXGATQKMVMUQEW-JCQPUDPBSA-N 424.501 2.659 0 1 HFAF biogenic CC(=O)O[C@H](c1ccc2c(c1)OCO2)[C@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2 14637222 PVDAIAFYZUISNF-VWKPWSFCSA-N 412.394 2.780 0 1 HFAF biogenic CN1CCN(C(=O)c2cnn(-c3ccccc3Cl)c2NC(=O)c2ccco2)CC1 19908680 LHBNRBLAWVUQFN-UHFFFAOYSA-N 413.865 2.759 0 1 HFAF CC1(N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)C1 27423179 UHRNUAOWXYNRRP-UHFFFAOYSA-N 403.360 2.644 0 1 HFAF Cc1cccc(C(=O)N[C@H](CC(=O)O)C(=O)CF)c1NC(=O)OCc1ccccc1 28825306 DNXLRNNPQHYHOW-MRXNPFEDSA-N 416.405 2.855 0 1 HFAF Cc1c(CN2CCOCC2)c(CN2CCOCC2)c(C)n1-c1ccc(Cl)cn1 31871420 UQUYNXIWPFQUTI-UHFFFAOYSA-N 404.942 2.807 0 1 HFAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C[C@@H]1OC[C@@H]([C@H]3OC(=O)C(O)=C3O)O1)O2 38727257 PTIOABLBCSZMQN-AFAMQEBYSA-N 406.431 2.786 0 1 HFAF CC(C)NC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95795340 ZXHLHOGBZBVYND-SIVZBVRDSA-N 419.525 2.946 0 1 HFAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCF)C21CC1 168384512 DDZLHSUYMDZGKZ-RBLKWDMZSA-N 414.300 2.758 0 1 HFAF O=C(CCN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Oc1ccc(Br)cc1 169294017 YXLOWKBVOAIKOB-DFYGGBHCSA-N 416.271 2.798 0 1 HFAF Cn1cnc2cnc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4)c3)nc21 219756757 GGYYYQSZDMZZHY-HXUWFJFHSA-N 415.497 2.828 0 1 HFAF CC(=O)N[C@@H](Cc1nc2cccc(C(N)=O)c2[nH]1)c1ccc(Br)cc1 586986016 UHSYJPULISULAR-HNNXBMFYSA-N 401.264 2.844 0 1 HFAF Cc1nn(CCC(=O)N2CCOCC2)c(C)c1[C@]1(C)NCCc2c1sc(C)c2C 963025995 PGWYCUXTEPCCLS-QFIPXVFZSA-N 416.591 2.836 0 1 HFAF COC(=O)C[C@]1(c2ccc(OC)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963228481 SCLOUHFFIKGCNC-NFBKMPQASA-N 406.438 2.649 0 1 HFAF CN(C)CCNC(=O)COc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1 1772618163 LQKVYSSDIPOIFL-UHFFFAOYSA-N 409.486 2.583 0 1 HFAF Oc1c(Br)cc(Br)c2ccc(CN3CCNCC3)nc12 1857744904 IGTGFTMVGTVTRQ-UHFFFAOYSA-N 401.102 2.871 0 1 HFAF O=C1[C@H]2CCCCN2C(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 13760048 IEUVWSLWXXXJLP-QGZVFWFLSA-N 410.440 2.644 0 1 HFAF CC1=C(C(=O)OCCCO[N+](=O)[O-])[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26576664 KDHUGVTVHLIGFI-HNNXBMFYSA-N 418.362 2.719 0 1 HFAF O=C(NCCO)OC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 28880041 XJLKKOARNFMGDX-MRXNPFEDSA-N 424.906 2.569 0 1 HFAF CCN[C@H]1C[C@@H]2CC[C@H](C1)N2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 101332668 SWPJUBIYMQUQPD-DEZZGGKRSA-N 400.454 2.678 0 1 HFAF O=C(C[C@H]1CNC(=O)c2cc(-c3ccnc(Cl)n3)cn21)NCC1CCCCC1 169332464 YJCCOUKVNAPQTP-HNNXBMFYSA-N 401.898 2.970 0 1 HFAF Cc1ccccc1-c1nnc([C@H](C)Nc2nccc(N3C(=O)OC[C@H]3[C@@H](C)O)n2)o1 218187225 CCYGBRQOYRJHRW-GUTXKFCHSA-N 410.434 2.714 0 1 HFAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3c(O)nc(O)nc3[nH]1)N2 587031549 ONEVQBCZRHJNDS-PUSOHNNWSA-N 404.477 2.891 0 1 HFAF COC(=O)c1ccc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1OC 587193602 CRHUVDFQZGPLQS-AWEZNQCLSA-N 406.483 2.876 0 1 HFAF Cc1c2c(nn1C)[C@@](C)(c1c[nH]c3c(Br)cccc13)N[C@@H](C(=O)O)C2 962720134 ZAVSXFYXXJJLPB-RDTXWAMCSA-N 403.280 2.835 0 1 HFAF O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Cn1ncc(Cl)c(Cl)c1=O 1857643177 DUQAPIYXRKSPKS-HNNXBMFYSA-N 424.284 2.728 0 1 HFAF CCOC(=O)CC1(O)C=C(Br)C(OC)(OCC)C(Br)=C1 2356416956 MAXMLDHTQBMTTK-UHFFFAOYSA-N 414.090 2.621 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3[C@H](C(=O)OC)Cc4c([nH]c5ccccc45)[C@H]3C[C@H]12 2356761070 GOIRIOFZEXZEAF-GMRPCHGWSA-N 410.470 2.720 0 1 HFAF CCOc1cc2nc(=S)n(CCCN3CCN(C)CC3)c(O)c2cc1OCC 253497296 UGXQYBDKZWWWGD-UHFFFAOYSA-N 406.552 2.906 0 3 HFAF O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 593319 UYSFMAROJRGQCA-UHFFFAOYSA-N 404.879 2.937 0 1 HFAF COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)C[C@@H]2O)CC1 13820869 MNMXGKPOXVZOEM-NRFANRHFSA-N 417.550 2.640 0 1 HFAF CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O 26261207 BGNATPVKWHRROW-QLFBSQMISA-N 412.556 2.901 0 1 HFAF CCOC(=O)/C=C/c1ccn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1 28089680 UMLNIWQBJGTETK-PFWMLDTASA-N 415.421 2.654 0 1 HFAF O=C(CCO[N+](=O)[O-])OCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 49070738 VOGZJGHJCDRRIM-UHFFFAOYSA-N 401.327 2.644 0 1 HFAF CC(C)[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)OCCOCCN(C)C 82070244 PPJFMIKOSAEBCQ-SFHVURJKSA-N 419.547 2.686 0 1 HFAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82208412 ROOJTLSASZDNMQ-HSALFYBXSA-N 420.550 2.983 0 1 HFAF COc1ccc(NC(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(=O)C2CC2)cc1 95893286 ATTYWCPBABHBMG-NJYVYQBISA-N 407.470 2.813 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1CC1CCCC1 100142448 GKHQQRXCSHYBEI-OTWWIGBLSA-N 413.562 2.561 0 1 HFAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc21 101010954 NMYATMUOZVNKST-UHFFFAOYSA-N 412.471 2.709 0 1 HFAF COC1(OC)C[C@H]2C=C(S(=O)(=O)c3ccccc3)[C@H]1N(Cc1ccccc1)C2=O 102982881 HZFFRBWEVTWIIQ-YLJYHZDGSA-N 413.495 2.764 0 1 HFAF O=C1NC(=O)[C@@H]2C=C[C@H]([C@H](O)[C@H]3CC=CCC3)N(Nc3ccc(Cl)cc3Cl)[C@H]12 137592712 FECAJPDPYPRTCV-FGEQGPAOSA-N 422.312 2.919 0 1 HFAF C[C@@H]1C[C@H](N)CN(c2ccncc2Nc2nnc3ccc(-c4ncccc4F)nn23)C1 142980283 SUYTXTNWGWYQEV-KGLIPLIRSA-N 419.468 2.638 0 1 HFAF Cc1cnn(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C(F)(F)F)n2)n1 143108648 NHXQCQOMEZDOFV-UHFFFAOYSA-N 414.395 2.875 0 1 HFAF C[C@@H]1COc2c(N3CCC(=C(F)CN)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 143172710 IZSYAANKLSHRFE-SNVBAGLBSA-N 405.401 2.575 0 1 HFAF O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)n1sc2ccccc2c1=O 169311136 VRLYFJXKLYSCAY-UHFFFAOYSA-N 403.485 2.928 0 1 HFAF CN1CCN(c2nccn3c(-c4ccnc(NCc5ccccc5)n4)cnc23)CC1 169701241 ACLGRXGCXCAAIJ-UHFFFAOYSA-N 400.490 2.550 0 1 HFAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)nn4)nc3n(C3CCC3)c2cn1 169706796 AOQGFYCQRQMBKO-UHFFFAOYSA-N 401.478 2.648 0 1 HFAF Cc1ccc([C@H](Nc2c(Nc3cccc([C@@H](C)O)c3O)c(=O)c2=O)C2(C)COC2)o1 207335317 QIVRDQOBLZBYIE-GTJPDFRWSA-N 412.442 2.876 0 1 HFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c1 299875560 DDBZIIMKHMQMRL-VWPQPMDRSA-N 421.497 2.962 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc3cn[nH]c3cc2[nH]1 587129094 RZNHFTQGLPLXNL-UHFFFAOYSA-N 401.352 2.863 0 1 HFAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4nn(C)c(O)c4F)[nH]c3c2)cc1 587155018 IOPXYCPUEOUVCN-UHFFFAOYSA-N 417.422 2.618 0 1 HFAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587393101 GFBIGLBHGHCLLY-LHSJRXKWSA-N 404.463 2.711 0 1 HFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCCN1C(=O)C=CC1=O 587864331 XMQQTIUHEKIQPB-UHFFFAOYSA-N 407.348 2.923 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3C[C@@H]4CC[C@H](C3)O4)c2cn1)c1ccccc1 1772584821 VHFUBNWPEFTVOU-JTDSTZFVSA-N 422.489 2.835 0 1 HFAF Cc1nc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)c(C)o1 1772605014 AZQXJBAPDQNPHK-UUFZHILXSA-N 407.521 2.892 0 1 HFAF CC(C)Cc1ccc([C@H](C)C(=O)NCCOc2ccc(S(N)(=O)=O)cc2)cc1 1857639063 AKUASIWSLQWUSP-INIZCTEOSA-N 404.532 2.831 0 1 HFAF C[C@@H]1[C@@H]2[C@H](C[C@]34[C@H]([C@](C)(O)CO)C[C@H](O)[C@]3(C)[C@H]24)[C@]23CC[C@](C)(O)[C@H]2CC[C@@]13C 2356833674 KIMRNGSVPSLPMD-RPFYYSHGSA-N 404.591 2.966 0 1 HFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(OC)cc3)cc1)N[C@@]2(C)C(=O)OC 95549029 JMWAGBBOQSFEJQ-DBYOASNMSA-N 422.481 2.559 0 3 HFAF COc1cc(C[C@H]2C(=O)OC[C@H]2Cc2cc3c(cc2O)OCO3)cc(OC)c1OC 14437730 LDENFUOBLMHVHK-HUUCEWRRSA-N 416.426 2.721 0 1 HFAF biogenic C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@]12Cc1c(O)cc(C(=O)O)c(C=O)c1O2 26642401 FXPGXEFCMZHWPO-UAQQBMCESA-N 418.486 2.781 0 1 HFAF O[C@@H]1CS[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@@H]1O 28656113 JQUBXCDDRXAMLF-IXPVHAAZSA-N 412.302 2.712 0 1 HFAF O=C1OC2(CCN(C[C@@H](O)[C@@H]3COc4ccccc4O3)CC2)CN1c1ccccc1 28763398 DTZCSVVAHAJVCF-NQIIRXRSSA-N 410.470 2.679 0 1 HFAF O=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)CCCN2CCOCC2)c1 49110596 RPNNFIXBUCMPBH-UHFFFAOYSA-N 403.504 2.827 0 1 HFAF CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82208395 GPIZCMRDDXXRNZ-GTAWCEEGSA-N 420.550 2.983 0 1 HFAF COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3C(=O)NC(C)C)cc1 95894743 ZFSASZLDLYDYGX-PWRODBHTSA-N 409.486 2.602 0 1 HFAF COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccccc1 299830204 LORJNYGLNORQEM-UHFFFAOYSA-N 422.470 2.787 0 1 HFAF CCc1nnc2n1[C@@H]1CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)C[C@H]1CC2 299855270 AVUKFDRIHLBWCS-RVZJWNSFSA-N 421.467 2.554 0 1 HFAF CCCCOc1cc2nc(CCS(=O)(=O)N(C)C)[nH]c2cc1Br 586930684 PEUWFRZJYLIMEQ-UHFFFAOYSA-N 404.330 2.938 0 1 HFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586938992 MIBYLGKCTKCCAS-MRVPVSSYSA-N 405.427 2.948 0 1 HFAF O=S(=O)(NCc1nc2cncc(Br)c2[nH]1)c1ccc(F)c(F)c1F 587134050 JFYQKSGTHVAIHG-UHFFFAOYSA-N 421.198 2.616 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)O2 587395210 LTIOBINNLMCYSO-KSSFIOAISA-N 417.506 2.674 0 1 HFAF CCC12CN3CCN(CC(C3)[C@]13Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1)C2 587588126 JNKNJLFPEPFLDQ-HSWNBLQFSA-N 406.482 2.750 0 1 HFAF NS(=O)(=O)c1ccccc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657697 FEHMJCHZNJLGKW-UHFFFAOYSA-N 413.405 2.978 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2NC(=O)C=C(C(F)(F)F)N2)N1 587716218 CTLPISDEDLBGIQ-WIHAXAPUSA-N 408.193 2.655 0 1 HFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](O)C[C@]12O 1857533561 IBXGFVOYNLQTCB-KKJWZGDRSA-N 418.530 2.756 0 1 HFAF O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc2C1 5066921 ZVVNHGCZSHVFOA-FQEVSTJZSA-N 421.522 2.973 0 3 HFAF aggregator Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ccc4c3)n2)cc1C 61945208 ZXJRKITVCOBQCY-UHFFFAOYSA-N 402.458 2.945 0 3 HFAF COC(=O)/C=C1\C[C@H](O)C[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 13558387 MISVZPQZFWWLNB-HIKJBSSISA-N 410.422 2.692 0 1 HFAF COC(=O)c1c(O)cccc1OCC(=O)Nc1cccc(-c2cc(C(=O)O)no2)c1 14954230 JMKTXHLQNFLHPG-UHFFFAOYSA-N 412.354 2.550 0 1 HFAF CN1CCN(c2ccc3nc(-c4c(N)c5cc(F)c(F)cc5[nH]c4=O)[nH]c3c2)CC1 40424273 RWBSHLPMAISSHT-UHFFFAOYSA-N 410.428 2.684 0 1 HFAF CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 49116275 ZKPZKVITIGSNAY-ADAARDCZSA-N 424.946 2.561 0 1 HFAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)NCc2ccco2)cs1 82074294 PGKGTCMAEJJTTO-QGZVFWFLSA-N 413.499 2.930 0 1 HFAF C/C=C\c1cccc(S(=O)(=O)CC(C)(C)CCCOCn2ccc(=O)[nH]c2=O)c1 96172797 XOMVVNXSBIEDJN-DAXSKMNVSA-N 420.531 2.824 0 1 HFAF CCC(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1 103254970 JNOUNOLKLRCSDV-UHFFFAOYSA-N 417.535 2.745 0 1 HFAF CCc1nn(C)c2c1CN(c1ncnn3c(C)nc(-c4cccc(OC)c4)c13)CC2 169711681 IPXAZSCBODCIAR-UHFFFAOYSA-N 403.490 2.967 0 1 HFAF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]2[C@@]1(C)OC(C)=O 238738648 VLYRSZRHGKABOD-GBWHIZSZSA-N 406.475 2.958 0 1 HFAF COC(=O)c1cccc(S(=O)(=O)Nc2nccnc2Nc2cccc(OC)c2)c1 299819409 CPDKHARAVXPGBG-UHFFFAOYSA-N 414.443 2.816 0 1 HFAF C[C@@H]1C[C@]2(C[C@H](C(=O)O)[C@H]1C(=O)O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587613254 XSKQQUUIGNBEFL-SOVPJWFNSA-N 412.394 2.924 0 1 HFAF O=C(N=c1[nH][nH]c2cc(-c3cccc(CNS(=O)(=O)CC4CC4)c3)ccc12)C1CC1 1857594029 DPCPNRYPXUUJCP-UHFFFAOYSA-N 424.526 2.830 0 1 HFAF O=c1c2cnn(-c3ccc(Cl)cc3)c2ncn1Cc1cn(-c2ccccc2)nn1 1857773897 AJPSBCROZGDFDM-UHFFFAOYSA-N 403.833 2.865 0 1 HFAF COc1cc([C@H](c2cc(O)c3c(c2)OCO3)[C@H]2COC(=O)[C@@H]2C)cc2c1OCO2 2356467696 AGAANQSMHDUWGU-LNSDYSHSSA-N 400.383 2.799 0 1 HFAF O=C1NCCN(C(=O)CCc2nnc(-c3ccsc3)o2)[C@H]1c1ccc(F)cc1 13596602 IOMJKMUTMGTPNH-KRWDZBQOSA-N 400.435 2.570 0 3 HFAF CN(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 2468694 AYYMTBFBSMMOAJ-YADHBBJMSA-N 404.514 2.767 0 1 HFAF COc1cccc2c1CCC[C@@H]2C(=O)NCCCN1CCN(c2ccccn2)CC1 12356343 GECKXGAYBCMYGN-NRFANRHFSA-N 408.546 2.839 0 1 HFAF CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(OCC(F)(F)F)cc1Cl 28470952 QTRDYDSDQAIUNR-UHFFFAOYSA-N 423.823 2.663 0 1 HFAF COc1cccc(C2(O)CCN([C@@H](C)[C@H](O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 28952131 XOZYJPDXACCQDE-HJPURHCSSA-N 410.514 2.985 0 1 HFAF COc1cc(-c2csc(NCC(=O)NC[C@@H]3CCCO3)n2)cc(OC)c1OC 82193674 QQXJPYOOWQBEAZ-ZDUSSCGKSA-N 407.492 2.543 0 1 HFAF CCOC(=O)N1CCC(Nc2nc(N3CCC(N4CCCC4)CC3)ncc2C)CC1 82204363 YVGJCSBIWLOCDZ-UHFFFAOYSA-N 416.570 2.882 0 1 HFAF OC[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95875310 UPXDKMNVCVERLO-SLFFLAALSA-N 417.351 2.664 0 1 HFAF COc1cc(/C=C2/C(=O)OC[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 101664178 OOJSDEWTOLBIRE-YWKRCKIVSA-N 414.410 2.946 0 1 HFAF O=C(Nc1cc2cccnc2cc1N1CCC(CO)CC1)c1cnn2cccnc12 113651628 PSBLEKZDHVNIQM-UHFFFAOYSA-N 402.458 2.739 0 1 HFAF O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cccs1 114600913 QOUKQMLUTNKYNS-UHFFFAOYSA-N 420.560 2.770 0 1 HFAF O=C1CC[C@@H](CO)N1CCOc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144854986 LDSBVRBLWIEJQK-RNODOKPDSA-N 407.388 2.827 0 1 HFAF Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2[nH]c(=O)c3ccccc3c21 169352935 DTICZQLWUDDZCJ-UHFFFAOYSA-N 400.482 2.978 0 1 HFAF Cc1cc(NC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)ccc1Br 195393816 KEKSOTQQNGCXMR-SKNMWMDOSA-N 403.276 2.893 0 1 HFAF CNS(=O)(=O)c1ccc(OC)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1 204185939 UTFRQXYALXRKMH-UHFFFAOYSA-N 420.882 2.929 0 1 HFAF Cc1cnn(-c2ccncc2N2CCC(C(=O)N3CC(F)(F)C[C@@H]3C#N)CC2)c1 207129937 VUBFVTWUGYGHFW-MRXNPFEDSA-N 400.433 2.552 0 1 HFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(c5cccnn5)CC4)nc3n2)C1)N1CCCC1 221409496 FJLVTCZMSPFWJU-MRXNPFEDSA-N 417.517 2.667 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C)c(Cl)cc3[nH]2)[C@@H](C)O)cc1 586939291 SUSYYJIDWKLUNF-PIGZYNQJSA-N 409.895 2.934 0 1 HFAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4ncncc4[nH]3)cc2)cc1 586944039 FUKDNGRLKGCDBF-UHFFFAOYSA-N 407.455 2.701 0 1 HFAF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1 621431401 BVEIJXRDFCKTCU-RTWAWAEBSA-N 406.486 2.538 0 1 HFAF COc1cc2c(cc1OC)[C@]1([C@@H]3[C@H]4C[C@@H]5[C@@H]3C3(OCCO3)[C@@H]3[C@H]5[C@@H]4[C@H]31)N(C)[C@H](C)C2 962561638 DMJWTENERSJPLE-QEMQLLLFSA-N 409.526 2.906 0 1 HFAF Cn1cc(CN[C@@H]2[C@H](c3ccc(C(F)(F)F)nc3)C[C@H](O)[C@@H]2O)c2ccccc21 2356756766 JTPYGZDVXQLFBY-UUXHPUJUSA-N 405.420 2.960 0 1 HFAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)[C@@H]1c1cccc(OC)c1 61958784 IHDXENPRNHTEBL-LJQANCHMSA-N 420.487 2.859 0 3 HFAF CCOC(=O)[C@@]1(C)c2[nH]c3ccccc3c2CCN1C(=O)N[C@H](C(=O)OC)C(C)C 2104105 NWEDVUIFUWYRJU-HTAPYJJXSA-N 415.490 2.712 0 1 HFAF biogenic Cn1c(=O)cc(SCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21 20234206 QNDZXWGJCRQVKX-UHFFFAOYSA-N 407.539 2.975 0 1 HFAF c1ccc(-n2cnnn2)c(Cc2nc3c(NCC[C@@H]4CCCCN4)nccc3o2)c1 28526015 NEEBGCAKJPDPFV-INIZCTEOSA-N 404.478 2.733 0 1 HFAF COc1cccc(N2c3cc(Cl)ccc3S(=O)(=O)c3c(N)nc(N)nc32)c1 40423222 ZDXFRMVJPBMBQY-UHFFFAOYSA-N 403.851 2.919 0 1 HFAF O=C1CSc2ccccc2N1C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 45388651 LDCDDUBGXSRZMK-IBGZPJMESA-N 402.426 2.583 0 1 HFAF O=C1NCC2(CCOCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21 71332844 BEQQCXJEJOWVOU-UHFFFAOYSA-N 404.426 2.659 0 1 HFAF CCc1nc(C(=O)N[C@@H](C(=O)NCc2cccc(OC)c2OC)C(C)C)cs1 82070023 VNRSOFHUNLAKAX-QGZVFWFLSA-N 405.520 2.794 0 1 HFAF CCOc1cc(CCNc2nc(N3CC[C@@H](NC(C)=O)C3)ncc2C)ccc1OC 82204297 HPEAUGGCMTVAAA-GOSISDBHSA-N 413.522 2.562 0 1 HFAF CC(C)c1ccc(NC(=O)[C@@H]2CCCNC2)c(N2CCN(c3cnccn3)CC2)c1 84633899 BRLMKVDKQUYUNN-LJQANCHMSA-N 408.550 2.865 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@@]12O 118922318 WPPUBSWJDJKYDK-MFJZPLOCSA-N 418.530 2.756 0 1 HFAF Cc1cccc([C@@H](CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1 169701514 VPQNTXFFSYPIID-OAQYLSRUSA-N 406.486 2.786 0 1 HFAF CCN(CC)c1ccc(-c2nn(C(=O)C(=O)NC3CC3)c(=O)c3ccccc23)c(O)c1 587667362 KEGJCIBYTAFPSL-UHFFFAOYSA-N 420.469 2.534 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2ccncc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587779829 WNLHRADGVITDIS-WLRWDXFRSA-N 421.266 2.893 0 1 HFAF Cc1cc(C)c(S(=O)(=O)NC(=O)CSc2nc(O)c3ccccc3n2)c(C)c1 1857577520 WHHAUQAZAKUBNI-UHFFFAOYSA-N 417.512 2.858 0 1 HFAF CCOC(=O)Cn1nnnc1/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1 1911586180 YOJAQWATUAZRKN-ATVHPVEESA-N 411.849 2.818 0 1 HFAF CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccccn4)c3C2=O)CC1 4920229 MMNHOCVCSUIZKM-UHFFFAOYSA-N 422.485 2.588 0 3 HFAF COc1ccc(CN2CCN(c3ncc(C(=O)NCc4ccncc4)s3)C2=O)cc1 205219242 YXIGYCODKOIJNY-UHFFFAOYSA-N 423.498 2.919 0 3 HFAF COc1cc2ncnc(N3CCN(C(=S)NCc4ccccc4)CC3)c2cc1OC 13491509 GMGARXSMYFVUCD-UHFFFAOYSA-N 423.542 2.844 0 1 HFAF COc1cc(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)c(OC)cc1O 14616652 XSIZSVOKMQLXNP-UHFFFAOYSA-N 420.370 2.620 0 1 HFAF biogenic O=C1NC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N=C1c1ccc(Cl)cc1 20556478 ZJJWTSMCCJGORW-UHFFFAOYSA-N 411.845 2.620 0 1 HFAF CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc1 36369330 DBJREFWYXGXAGP-NPDDRXJXSA-N 421.501 2.539 0 1 HFAF biogenic N=C(NCCCc1c[nH]cn1)NC(=O)C[C@@H](c1ccc(F)c(F)c1)c1nccs1 40901340 QUIMJSLKSHDXOA-AWEZNQCLSA-N 418.473 2.940 0 1 HFAF NC(=O)c1cnc(Nc2ccc(N3CCC(O)CC3)cc2)nc1NCc1ccccc1 53194111 ZNGBJFKIAYXGNA-UHFFFAOYSA-N 418.501 2.892 0 1 HFAF C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cccnc1 71296856 ZFNZOKGWSPCWFR-NSHDSACASA-N 413.377 2.732 0 1 HFAF O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2cc3ccccc3o2)cs1 82194945 XTPSZYRKHKIVJT-ZOBUZTSGSA-N 413.499 2.791 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)NC[C@H]1C 95679208 KEOHYABIBOQBRE-VWKPWSFCSA-N 417.550 2.909 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)CC31CN(C(C)=O)C1 95864899 QHBJBFMUMNVMEY-NRFANRHFSA-N 405.498 2.826 0 1 HFAF C[C@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)NOCC(=O)O 103198165 KHGMCUUOLBTTGP-JTQLQIEISA-N 400.309 2.792 0 1 HFAF Cc1nn(CCNCCCN(C)C)c2nc3ccccc3c(NCCCN(C)C)c12 169329748 DPTQJCVLTIKNNB-UHFFFAOYSA-N 411.598 2.798 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1 195127618 ZWMSFNHMNBRVKZ-YKCBXCCJSA-N 415.921 2.591 0 1 HFAF O=C1COc2cc3[nH]c(-c4cc(S(=O)(=O)N5CCC5)ccc4Cl)nc3cc2N1 586955701 SJVDDCAJRKSMBV-UHFFFAOYSA-N 418.862 2.609 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587039816 FZDWTSCYQWFRAB-RDJZCZTQSA-N 402.545 2.760 0 1 HFAF Nc1ncc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c(-c2ccccc2Cl)n1 587061293 UQMWRTOENJESEQ-UHFFFAOYSA-N 401.835 3.169 0 1 HFAF COc1cc(-c2nnc(SCC(=O)c3ccccc3F)n2N)cc(OC)c1OC 653857482 CLRMHJXPFDOIMW-UHFFFAOYSA-N 418.450 2.799 0 1 HFAF COC(=O)c1cc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c[nH]1 963154409 XLUPCPCAGNFKMZ-QWHCGFSZSA-N 407.448 2.594 0 1 HFAF Cc1cc2c(cc1O)[C@H](c1cccc(Br)c1C(=O)O)N[C@H](C(=O)O)C2 963551474 NTOHYBNCEMBUKO-BBRMVZONSA-N 406.232 2.850 0 1 HFAF CCOC(=O)C1(C(=O)OCC)CC[C@]2(C1)N[C@H](C)Cc1c(OC)ccc(OC)c12 963641834 XVFLUJKHTZPJBY-JLCFBVMHSA-N 405.491 2.730 0 1 HFAF Cc1cc(CC(=O)Nc2ccc(N3CCNCC3)cn2)cnc1-c1ccnc(F)c1 1857602264 RZFIFFDIEZXHLN-UHFFFAOYSA-N 406.465 2.577 0 1 HFAF COCCN1c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2N(C)C(=O)[C@H]1C 1857633785 ALNCMNYCKNFOOK-OAHLLOKOSA-N 403.504 2.614 0 1 HFAF O=C(O)[C@H]1CC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 1857633849 QCLJHGYTJHTVPV-HSALFYBXSA-N 418.449 2.519 0 1 HFAF Cc1cc(=O)n2nc(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)sc2n1 5148879 WGBAZVAMTVRKPM-UHFFFAOYSA-N 417.922 2.646 0 3 HFAF O=C(NCc1cc(Cl)cc(Cl)c1)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1 61895575 OKRCOVIDRRTFOQ-MELADBBJSA-N 403.287 2.563 0 3 HFAF CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3ccco3)C2)cc1 4884567 YSIUWJZMRIHHCZ-INIZCTEOSA-N 419.459 2.584 0 1 HFAF COc1ccc(OC)c(C[C@]2(NC(=O)c3ccccc3)N=C3C=CC=CN3C2=O)c1 6806634 VIVBJBYVJPFOOH-HSZRJFAPSA-N 403.438 2.697 0 1 HFAF COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCOC(C)=O)C(C)(C)C=C2C 29566037 QVXMBHQTROHUNM-UHFFFAOYSA-N 411.506 2.805 0 1 HFAF CC(C)(C)OC(=O)N[C@H]1CCCN(c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)C1 38448514 XTYGUXGWXHXXJW-ZDUSSCGKSA-N 410.478 2.704 0 1 HFAF CN1CCC(C(=O)N2Cc3c(NC(=O)c4cc(F)cc(F)c4)n[nH]c3C2(C)C)CC1 45386946 RSCVJZXCKTYHOT-UHFFFAOYSA-N 417.460 2.859 0 1 HFAF COc1cc(-c2cnc(N)c(N3CC[C@H](C(=O)O)[C@H](C)[C@@H]3C)n2)cc(OC)c1OC 64447629 YPKLAWUGDWZBMV-DYEKYZERSA-N 416.478 2.687 0 1 HFAF Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1c(F)cccc1F)CC3 82196242 ADMZFSVKVZQIFM-UHFFFAOYSA-N 410.380 2.998 0 1 HFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866126 JYVWDYFMTQIIBZ-WMTXJRDZSA-N 413.477 2.560 0 1 HFAF COc1ccc(C[C@H]2CCc3cnnn3COC[C@@H](Cc3ccccc3)NC2=O)cc1 95898427 ZTXIXZGWFUPFTL-NHCUHLMSSA-N 420.513 2.793 0 1 HFAF CN([C@@H]1CCC2=C(C1)[C@H]1C=CC=C[C@@H]1N2CC(=O)O)S(=O)(=O)c1ccc(F)cc1 101276501 DQHOYVVIVFHEBF-SUMDDJOVSA-N 418.490 2.764 0 1 HFAF C[C@@H](O)c1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1 205248577 BFISIHKMPINGSX-CQSZACIVSA-N 401.474 2.545 0 1 HFAF COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1Cc2c(cc3c(c2OC)OCO3)CN1C 238760700 PLPRGLOFPNJOTN-KBXCAEBGSA-N 413.426 2.709 0 1 HFAF Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1 299863301 KVJGMFFMXAMGOU-UHFFFAOYSA-N 408.439 2.689 0 1 HFAF O=[n+]1[nH]c2c(I)cnn2c2cc(OCc3ccccc3)ccc21 377815873 SYOUPUURRGPNJW-UHFFFAOYSA-N 419.202 2.914 0 1 HFAF O=C(O)c1cc(F)cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc12 586945756 AXLITJLUZHSOBS-ZDUSSCGKSA-N 419.434 2.525 0 1 HFAF O=C1CC=C(c2nc3ccc(CN4CCOCC4)cc3[nH]2)NN1Cc1ccc(F)cc1 587164316 PXSJDXQNTOUMBA-UHFFFAOYSA-N 421.476 2.812 0 1 HFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(I)cnc3[nH]1)C2 587246313 GIABROGLVHYCRQ-KRWDZBQOSA-N 420.254 2.914 0 1 HFAF O=C(NCc1ccco1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655512 KUIAAKZJGWWOJY-UHFFFAOYSA-N 409.348 2.891 0 1 HFAF N=C(NCc1ccccc1-c1ccccc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653841649 KWQGUZFKTOSKCE-NRFANRHFSA-N 416.481 2.762 0 1 HFAF O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1)NCc1ccco1 13501553 OZZBZRKKXODVBL-UHFFFAOYSA-N 424.432 2.882 0 3 HFAF O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)OCc1ccc2c(c1)OCO2)c1ccccc1 1618133 VDFKJYXTXADUGL-FCHUYYIVSA-N 419.433 2.991 0 1 HFAF CC[C@@H]1CN(CCNC(=O)c2scc3c2OCCO3)Cc2cc(OC)ccc2O1 12077917 UMQRDOHSGYVBDB-OAHLLOKOSA-N 418.515 2.931 0 1 HFAF CC(=O)N1CCN(Cc2cccc3c2-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 49053085 RTWSXNULYHCUKB-UHFFFAOYSA-N 413.481 2.601 0 1 HFAF O=C(C[C@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccccc1 95676052 FRHMAPNXHVZDAK-HHXXYDBFSA-N 417.412 2.800 0 1 HFAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21 95892259 NZAUZBATINCGFL-SZVBFZGTSA-N 416.474 2.671 0 1 HFAF O=C(N1CCCN(C2CCC2)CC1)N1CC[C@]2(CCCN(C3CCOCC3)C2)C1 103243051 KXFALARAHWUZMG-QHCPKHFHSA-N 404.599 2.634 0 1 HFAF Cc1ccc(-c2csc(NC(=O)Cc3cccc4c3c(=O)n(C)c(=O)n4C)n2)cc1 117161136 NNNQVSUPWVEWSZ-UHFFFAOYSA-N 420.494 2.850 0 1 HFAF Cc1cccc(Nc2cc(NCC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205038351 ASNOYSFAJMROFK-PXNMLYILSA-N 403.446 2.784 0 1 HFAF Nc1nc(O)c2nc(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)[nH]c2n1 587021518 OPCXAUMEKJGFJZ-UHFFFAOYSA-N 402.443 2.992 0 1 HFAF COc1cc(N)c(I)cc1-c1nc2c(Cl)ncnc2[nH]1 587180848 QHOKVXNSICANSY-UHFFFAOYSA-N 401.595 2.869 0 1 HFAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587196271 RWFJRHCQRJEZBL-KRWDZBQOSA-N 421.545 2.531 0 1 HFAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587392999 FEPLDDJNJVNMKF-FQEVSTJZSA-N 406.479 2.911 0 1 HFAF COC(=O)[C@@]1(C)C[C@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587436218 OFBQLZGYKYDJDF-KHIBUBOWSA-N 417.458 2.754 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CNS(=O)(=O)c3ccsc32)N1 587845659 RNTNURDJRQQZTH-AYVTZFPOSA-N 417.325 2.719 0 1 HFAF COC(=O)[C@H](C(F)(F)F)[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962634195 MLAJVLYRWLVAPI-PSEJXSGSSA-N 415.286 2.751 0 1 HFAF CC(C)(C)c1nccc(C[C@@H]2[C@H](NCc3ccc(F)c(F)c3)C[C@@H](O)[C@H]2CO)n1 2356322476 JMLWQPYHUFXZIA-XAMWDVODSA-N 405.489 2.743 0 1 HFAF Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CCCC(=O)O)n1 2356850442 PPXUSQLRWKIKLZ-ULQDDVLXSA-N 412.490 2.594 0 1 HFAF Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)no1 2925508 UBVDFADFPAVRET-UHFFFAOYSA-N 422.488 2.740 0 3 HFAF COc1ccccc1N1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1 4033658 NHUNEEVFTIQJFL-UHFFFAOYSA-N 412.877 2.514 0 3 HFAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N[C@@H]1CCc1ccccc1 61958884 ZAOIHSBGXSQCIY-HXUWFJFHSA-N 418.490 2.924 0 3 HFAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4204602 IDBFGBFDCKGSEX-KPFFTGBYSA-N 411.458 2.555 0 1 HFAF CCCCO[C@H]1C[C@H](C(=O)NCCOc2ccccc2)N(C(=O)c2ccco2)C1 4547297 SKDOMLFPFVMSJC-RBUKOAKNSA-N 400.475 2.875 0 1 HFAF Cc1cc(C(=O)NC[C@H]2CCC3(CCN(Cc4cccc(F)c4F)CC3)O2)n(C)n1 11995723 KVLYRDOAAQTKIW-QGZVFWFLSA-N 418.488 2.950 0 1 HFAF COc1ccc2c(c1)c1c(n2C)C(O)=C(C(=O)Nc2ccccc2)N(C)S1(=O)=O 13605485 KXIAFFVEAWEFKN-UHFFFAOYSA-N 413.455 2.686 0 1 HFAF COc1c(OC)c(OC)c(-c2cc(=O)c3c(O)cc(O)cc3o2)c(OC)c1OC 15271464 AWJLBZCAQJYFDM-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic,in-vitro O=C1Nc2ccccc2C(c2ccccc2F)=N[C@@H]1NC(=O)[C@@H](O)c1ccccc1 26375496 GIEFIYDVZICVLM-LEWJYISDSA-N 403.413 2.791 0 1 HFAF O=S(=O)(c1ccccc1F)N1CC2(CCC2)Oc2c(N3CCNCC3)cccc21 28948485 FHFMCPGNOKGJIJ-UHFFFAOYSA-N 417.506 2.746 0 1 HFAF O=C(C[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)NC1CCCCC1 29323017 QXOYHCFPIFMDCM-CQSZACIVSA-N 420.307 2.779 0 1 HFAF COc1c(N2CC[C@@H](C3(N)CCC3)C2)ccc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 45350519 MRHZAAQSVPOEGJ-ISTRZQFTSA-N 415.465 2.699 0 1 HFAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(Cc4ccc(C(=O)OC)cc4)C[C@@H]23)cc1 95871380 OIICJFUHGYYGBQ-JNOFDCLSSA-N 420.509 2.677 0 1 HFAF COCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)[C@@H]2C1 95874005 DBAXGKQCDLOEIZ-ARNLJNQMSA-N 424.541 2.760 0 1 HFAF O=C(c1ccncc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1F 95893550 LBYMSRAZOZSLIF-VSKRKVRLSA-N 417.440 2.850 0 1 HFAF COCC1=Nc2ncnn2[C@@H](c2cc(Br)ccc2OC)/C1=C(/O)OC 103538661 HHNLIMXJJYCQNC-RHIYTYFCSA-N 409.240 2.787 0 1 HFAF O=C1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)[C@]1(O)Cc1ccccc1 169340708 KPCYYPWKTNAIDM-RUZDIDTESA-N 410.429 2.912 0 1 HFAF CCCCC(=O)NCCC(=O)NC[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253898310 SBQOWEBUOKBKCH-AJBZPWHZSA-N 408.539 2.794 0 1 HFAF COc1ccc(-c2ccc3nc(NC(=O)NCCN4CCOCC4)sc3c2)cn1 473111461 BERLCZAODRNRRR-UHFFFAOYSA-N 413.503 2.821 0 1 HFAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587193764 GWYJCZQMCCIWSX-GOSISDBHSA-N 417.554 2.913 0 1 HFAF O=C(N[C@@H](Cc1nc2cncc(Br)c2[nH]1)C(=O)O)OCc1ccccc1 587202817 LPHGJKWJMMBHAS-LBPRGKRZSA-N 419.235 2.643 0 1 HFAF O=C1NC(=O)C2(CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)N1 587350631 RXBKLNDTCPFQEC-PPNDLDFTSA-N 410.401 2.781 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C[C@H]2[C@H](C(=O)O)[C@@H]3C(=O)O)N1 587829519 XPGVNMSNAZQHFM-VJQICHQYSA-N 412.255 2.759 0 1 HFAF COc1ccc(C[C@@]2(C(=O)O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962659087 FLGZSUCIXYMSON-RPWUZVMVSA-N 420.465 2.865 0 1 HFAF CCOC(=O)[C@]1(CC(=O)C2CCCCC2)NCCc2ccc(C(=O)N(C)C)cc21 962931548 OACKTZHWXJKJPJ-HSZRJFAPSA-N 400.519 2.832 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@@H]4c5cc(OC)c(OC)cc5N[C@@H]4[C@@H]3C[C@H]12 2356461097 VQMBBGRNTJZIFV-MDLKRRNFSA-N 414.502 2.768 0 1 HFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CCc2cccs2)c1 61895454 WRAPJRGLYFUPSD-IBGZPJMESA-N 424.519 2.624 0 3 HFAF COCCCCCCCOc1c(OC)cc(C[C@@H]2CN=C(N)N=C2N)cc1OC 13757860 FBLCVHLUKKJQGL-MRXNPFEDSA-N 406.527 2.524 0 1 HFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)cc3c1c2CCC3 26392541 LZZFOOWEVJJOFC-QHCPKHFHSA-N 406.413 2.707 0 1 HFAF CC1(C)S[C@H]2[C@H](NC(=O)N/C=C/c3cccc4ccccc34)C(=O)N2[C@H]1C(=O)O 28250540 QQSAOHSLINKFKJ-AAAIWVRRSA-N 411.483 2.625 0 1 HFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)c1ccccc1 43527292 IYHOXNCOAQTCLD-GIFXNVAJSA-N 418.585 2.949 0 1 HFAF biogenic COc1ccc(C[C@H]2CCc3cnnn3COC[C@H](Cc3ccccc3)NC2=O)cc1 95898428 ZTXIXZGWFUPFTL-RTWAWAEBSA-N 420.513 2.793 0 1 HFAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H](C)CN3C(=O)CNC3=O)cc12 114711092 OUVNZZJYHVYFKS-LLVKDONJSA-N 403.508 2.582 0 1 HFAF Cn1cnc2cnc(-c3cccc(OC[C@@H](O)CN4CCc5ccccc5C4)c3)nc21 219756828 GGYYYQSZDMZZHY-FQEVSTJZSA-N 415.497 2.828 0 1 HFAF O=C1NCC[C@@]12CCN(c1c(Cl)cncc1-c1ccc(N3CCOCC3)cc1)C2 299871604 YUSIPEXCXXFJCV-QFIPXVFZSA-N 412.921 2.955 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)c(F)cc3[nH]2)[C@H](C)O)cc1 586937105 KNPVRZYNGATHKC-XXFAHNHDSA-N 413.858 2.764 0 1 HFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586961692 LBWCRBXRIWIWBQ-LURJTMIESA-N 419.410 2.788 0 1 HFAF CCc1cc(O)nc(SCc2nc3cc(I)cnc3[nH]2)n1 586966788 NFXPMQKWCHLLMK-UHFFFAOYSA-N 413.244 2.913 0 1 HFAF CNc1cc(Cl)ccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587066529 LXSUCDXDWPXUIG-UHFFFAOYSA-N 406.895 2.946 0 1 HFAF Cc1cc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126346 YHFVDDYBLTYNFX-UHFFFAOYSA-N 423.380 2.776 0 1 HFAF O=C(N[C@H](Cc1nc2cc3c(cc2[nH]1)OCCCO3)C(=O)O)OCc1ccccc1 587203122 NYOCQUUENZPBCE-MRXNPFEDSA-N 411.414 2.646 0 1 HFAF C=C1NNC(=O)C(c2nc(-c3ccc(N(CC)S(C)(=O)=O)cc3)cs2)=C1C 587923520 UWONXTTYCICBPT-UHFFFAOYSA-N 404.517 2.518 0 1 HFAF COc1cc2nc(N3CCOCC3)nc(NC3CCN(C4CC4)CC3)c2cc1OC 1772581854 AFFYALXSRBVAPQ-UHFFFAOYSA-N 413.522 2.522 0 1 HFAF O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccc(Br)cc2)c1 1857595683 DIPWFQCDPUSMCR-UHFFFAOYSA-N 408.279 2.938 0 1 HFAF COc1cc(=O)oc(C=CC=CC=C[C@](C)(O)[C@@H]2O[C@@]3(C)[C@H](C)O[C@@]2(C)[C@H]3O)c1C 2356564504 RCRXLARTQDULRN-XVNXDBTMSA-N 418.486 2.529 0 1 HFAF COc1ccc(-n2nnnc2[C@](C)(CCCCC(=O)O)NCC(F)(F)F)cc1 205857614 SITCEPRCXKOCBJ-INIZCTEOSA-N 401.389 2.683 0 3 HFAF CN(C)C(=O)Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O 3949098 LECMSGCIFVVUCD-UHFFFAOYSA-N 409.373 2.936 0 1 HFAF CN[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 28523158 CUUMKKLQAZHRPL-KVEBSAGWSA-N 403.475 2.656 0 1 HFAF CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(CCCO[N+](=O)[O-])cc1 43076489 KLTNPKBUEDPBBV-UHFFFAOYSA-N 417.370 2.724 0 1 HFAF COn1cc([C@@H]2CCN=C(N)N2)c2cc(Br)c(Br)cc21 45256000 TVCJVNOONREIKD-NSHDSACASA-N 402.090 2.574 0 1 HFAF biogenic CC(=O)NCCn1c(-c2cccc(O)c2)nc2c(NCc3ccccc3)ncnc21 82178268 UPUUBMCLORRMSG-UHFFFAOYSA-N 402.458 2.947 0 1 HFAF COc1cc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)ccc1C(=O)O 95581386 ZRFWDNFGRKUGTK-UHFFFAOYSA-N 404.382 2.947 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(CC2CC2)C[C@H]1C 95679871 MGHCISXFIZHWHF-VVBPWWLESA-N 417.550 2.861 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCC1)O2 95701396 UWAPHDQQEUDISK-MJYNFFFUSA-N 415.534 2.593 0 1 HFAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]2CO)cc1 95903973 MKYNMSIXUUXHSG-XUVXKRRUSA-N 419.522 2.564 0 1 HFAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H](CCC(F)(F)F)C21COC1 149320553 SIJQFJDBAGZTQE-APWZRJJASA-N 420.391 2.804 0 1 HFAF C[C@@H](O)C[C@@H]1C/C=C\C=C\C=C/[C@@H](O)C[C@@H](O)C[C@@H](O)C/C=C\C=C/C=C\C(=O)O1 169293452 FYXXVPQBBFJUET-IDYFIDATSA-N 418.530 2.663 0 1 HFAF Cc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)cc1C 208103307 QQUZNYYNOTYQQP-UHFFFAOYSA-N 424.453 2.841 0 1 HFAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C/C(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@@H]12 238776468 HXLYBWISMCTBNI-QSNFROPUSA-N 419.562 2.984 0 1 HFAF CC(=O)Nc1cccc(-n2nnc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 299856142 ICDBXMYJZFBRKT-HXUWFJFHSA-N 420.473 2.753 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C)c(Cl)cc3[nH]2)[C@H](C)O)cc1 586939288 SUSYYJIDWKLUNF-APPDUMDISA-N 409.895 2.934 0 1 HFAF CC(=O)N[C@@H](Cc1nc2ccc(C(N)=O)cc2[nH]1)c1ccc(Br)cc1 586986010 UFHXRXAGQLNXAW-HNNXBMFYSA-N 401.264 2.844 0 1 HFAF COC(=O)[C@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)OC(C)(C)C 587402376 ZQZHVPSYILSYKK-VFNWGFHPSA-N 404.463 2.854 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586901 LNRSSZDIYPKIOE-AUSIDOKSSA-N 419.389 2.777 0 1 HFAF O=C(c1nnc(N[C@H]2CCNC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1 1772653217 NMJRSDJQJIMXHO-AWEZNQCLSA-N 405.439 2.878 0 1 HFAF O=C1CN(c2cnnc(O)c2Cl)CCN1Cc1ccccc1OC(F)(F)F 1857574372 TWTOUKFJYMYLBR-UHFFFAOYSA-N 402.760 2.583 0 1 HFAF COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1[C@@H]1CC(=O)[C@H](O)[C@H](C)O1 2356468451 CFHMTDWOLGJZEJ-ZESOFULTSA-N 412.394 2.660 0 1 HFAF C[C@]1(O)CCN(C(=O)C2CCOCC2)[C@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 2356523428 RBEKYDNIEUAPRN-DPLHUUCSSA-N 414.546 2.813 0 1 HFAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@@H](c2ccccc2)[C@H]1NC(=O)C1CC1 2356634642 JJPDXIYXPLHZMD-ZDXQCDESSA-N 408.498 2.685 0 1 HFAF CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)Nc3nc(C)cs3)ccc21 4077737 BWCILPUTTMTMDQ-UHFFFAOYSA-N 407.517 2.553 0 3 HFAF COCCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F 4964935 GONXTWCHQKNIGC-GOSISDBHSA-N 420.510 2.956 0 3 HFAF COC(=O)N1C[C@@H]2Oc3nccnc3O[C@@H]2C[C@@H]1c1ccccc1Br 199735267 PXFMHKWECQMCEC-MCIONIFRSA-N 406.236 2.961 0 3 HFAF COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H](C)[C@H]3C)nc(N)c2cc1OC 13826098 SIFKQOWGMIEMLH-CHWSQXEVSA-N 411.462 2.562 0 1 HFAF CC(=O)N[C@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@@]1(C)CO1)[C@H](C)c1ccccc1 14415763 HGSOUJPIFSDBKJ-QDFKAZCXSA-N 413.470 2.749 0 1 HFAF endogenous,in-man COc1ccc(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)cc1OC 15271783 WQBRHVZCPYMWIG-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic,in-vitro O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CN(S(=O)(=O)C2CC2)CC12CCCCC2 65259614 NEFODUBIDBQZIL-INIZCTEOSA-N 406.504 2.728 0 1 HFAF O=C(NCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)[C@@H]1C[C@H]1c1ccccc1 72136248 RAIGVSKXRNPXFV-VQTJNVASSA-N 402.498 2.796 0 1 HFAF CCCCOCCOC(=O)[C@@H](C)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82083759 OIUGLLGQOSWFTN-CYBMUJFWSA-N 404.419 2.549 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccccc3F)n2)CC1 82152565 URMGBAQUAGKTON-UHFFFAOYSA-N 411.481 2.577 0 1 HFAF CC[C@@H]1Cn2c(c(NC(=O)C3CC3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82208116 KMYFRJUCOSGSSV-QGZVFWFLSA-N 404.470 2.764 0 1 HFAF O=C(O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1 95901312 BPSRPVVMUNHJKG-UNMZDINZSA-N 416.405 2.939 0 1 HFAF CNC(=O)c1ccccc1Nc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)n1 96273894 UQGQBHYGCQYHMP-UHFFFAOYSA-N 410.434 2.744 0 1 HFAF in-vitro C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@@]12O 118932478 IBXGFVOYNLQTCB-MFJZPLOCSA-N 418.530 2.756 0 1 HFAF COc1ccc(F)cc1-c1ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc1 165910411 WDRVLNOLZXXIIS-MRXNPFEDSA-N 403.406 2.868 0 1 HFAF CNc1nc(Nc2cc(OC)c(C(=O)N(C)CCO)cc2Cl)ncc1Cl 169705101 NGLDYZWCVZJFMH-UHFFFAOYSA-N 400.266 2.642 0 1 HFAF Cc1ccccc1C(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5 198567877 BLLVTWFGVITJQV-MYDTUXCISA-N 405.450 2.922 0 1 HFAF Cc1nc(NC(=O)N[C@@H](c2ccccc2)C(C)(C)O)cc2[nH]nc(N3CCOCC3)c12 210820881 HPKHAZCAPBNWLW-IBGZPJMESA-N 424.505 2.737 0 1 HFAF O=C(Nc1nccs1)[C@H](OC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 220910059 BSRQEAFPJLXYDF-QGZVFWFLSA-N 422.528 2.955 0 1 HFAF CC(=O)O[C@H]1O[C@@H](c2ccoc2)C[C@@]12[C@@H](C)[C@@H](O)C[C@]13COC(=O)C1=CCC[C@H]32 238749916 FMGXBYVJKKDPHM-GOHSAPCRSA-N 402.443 2.897 0 1 HFAF CC[C@H]1CN2CC[C@]3(O)C(=Nc4cccc(OC)c43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC 238757648 RYENLSMHLCNXJT-KPWJTKAOSA-N 414.502 2.793 0 1 HFAF O=C(O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(Br)cc2)C1=O 473152733 VUWMEVLUXGYDMI-HOTGVXAUSA-N 417.259 2.608 0 1 HFAF O=C(O)c1nn(Cc2nc3cc(Cl)c(F)cc3[nH]2)cc1I 587184544 BHUVHYUKZHNWGW-UHFFFAOYSA-N 420.569 2.903 0 1 HFAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1 587393297 FNOWZDNOCZPQCT-KSFYIVLOSA-N 402.491 2.881 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443117 ORTAXIVEEWDUKZ-HXOBKFHXSA-N 410.422 2.869 0 1 HFAF Cc1nn(C)c(N2CCOCC2)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578571 AQIZUJYDFFHTGL-SIKLNZKXSA-N 421.453 2.974 0 1 HFAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccc(Cl)cc3)(C3(F)CC3)N2C(=O)[C@@H]2CCCN12 963215601 BNAUVCAOLQGPLC-QYWGDWMGSA-N 414.868 2.567 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)ncc12 1772592941 JGZJUTDICBFUNU-OAHLLOKOSA-N 424.461 2.889 0 1 HFAF CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2csc(CN)n2)c1 1857596406 YRNHZYVCKQWWIV-UHFFFAOYSA-N 408.526 2.505 0 1 HFAF CO[C@@H]1O[C@@H]2C[C@@]13[C@@H](CC[C@@H]1[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]13O)C[C@H]2O 2356508764 PSDNXUAVCZUOAL-HBLNELJOSA-N 418.530 2.566 0 1 HFAF COc1ccccc1CN1CCC[C@@H]1c1nc(C2=CN[C](N3CCOCC3)C=C2)no1 2356875815 TURKGAKNSNSHHM-LJQANCHMSA-N 422.509 2.737 0 1 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)C1 4208472 UZVDRFJFMMHXJD-AOIWGVFYSA-N 401.850 2.762 0 1 HFAF CC(C)(C)NC(=O)c1ccccc1CC[C@H](O)CN1CCC[C@H]1C(=O)NC(C)(C)C 5885553 OYUBDSMYTODQPW-ICSRJNTNSA-N 417.594 2.888 0 1 HFAF COc1ccc(Cl)cc1NC(=O)Cn1ccn(Cc2ccc(C)cc2)c(=O)c1=O 8588254 ZQLKRGXADIIFBC-UHFFFAOYSA-N 413.861 2.667 0 1 HFAF CC(C)(C)C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 13444826 LYZKHJXQSGMRGZ-OAQYLSRUSA-N 415.578 2.956 0 1 HFAF CC(C)(C)C(=O)Nc1c(OC(=O)C(C)(C)C)ccc2nc(S(N)(=O)=O)sc12 26497849 NBSJXXKTURQJRX-UHFFFAOYSA-N 413.521 2.880 0 1 HFAF COc1ccc(CN2CCO[C@@H](CNC(=O)c3cc(Cl)c(N)cc3OC)C2)cc1 27656624 LHEPDAYBEPTNDU-INIZCTEOSA-N 419.909 2.570 0 1 HFAF COc1ccc([C@H](C(=O)NC2CCCC2)N2CCN(C(=O)c3ccco3)CC2)cc1 34860287 RWOXGVYYKAKXNP-OAQYLSRUSA-N 411.502 2.846 0 1 HFAF COc1c(N2CC[C@H](CN)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 34894647 KNDXGEBFIJOZPT-SECBINFHSA-N 404.467 2.584 0 1 HFAF Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(Cl)cc2Cl)c1 64448853 JOYQAGLZWMOZGT-KXBFYZLASA-N 408.377 2.789 0 1 HFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)O2 95661228 BWDSVHDNGPVMCM-FZKQIMNGSA-N 405.495 2.981 0 1 HFAF O=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95677554 ABKGFAHRWOKBSI-LSTHTHJFSA-N 421.513 2.942 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@@H](C)CO2 95689703 PRQHOYZGRSXLAM-GUXCAODWSA-N 420.554 2.654 0 1 HFAF COc1cc(OC)c2c(c1)OC(=O)C1C2C2C(=O)Oc3cc(OC)cc(OC)c3C12 95912860 YXHSZEJSDPGOHL-UHFFFAOYSA-N 412.394 2.672 0 1 HFAF biogenic,in-vitro O=C(NCCCN1CCCC1)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1 96284350 SPLUBTFHLUTBEU-UHFFFAOYSA-N 412.578 2.603 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cccc(OCCO[N+](=O)[O-])c1 100049372 KBRHBMIGHCGCJC-PQMNFKMDSA-N 406.391 2.695 0 1 HFAF C[C@H](F)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1 101176617 GAXCFOGLVNGOBY-IINYFYTJSA-N 401.394 2.538 0 1 HFAF CCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nc2c3ccccc3nc-2c1O 102338593 ZANKOWUMMZJNGR-CHWSQXEVSA-N 400.504 2.990 0 1 HFAF Cn1c(=O)[nH]c2ccc(-c3nccnc3C3CN(c4ncc5ccccc5n4)C3)cc21 145180073 CRMSSXRCUWZLFR-UHFFFAOYSA-N 409.453 2.871 0 1 HFAF Cc1ccc(-c2nnc([C@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)o2)cc1 218235533 FXPWKPAUTKSPOQ-GUTXKFCHSA-N 410.434 2.714 0 1 HFAF Cn1cnc2nc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4)c3)ncc21 219727059 OHNNWIOHPPQCLH-HXUWFJFHSA-N 415.497 2.828 0 1 HFAF O=C(c1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1)N1CCN(CCO)CC1 586891162 SYWXGMKXIHQFDS-CPJSRVTESA-N 416.525 2.685 0 1 HFAF O=C(Cc1ccccc1)NCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587229034 ZCLJTKZGYSYTPG-UHFFFAOYSA-N 411.405 2.758 0 1 HFAF CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1ccccc1Br 587365642 FZQMPISHZAPCJF-UHFFFAOYSA-N 404.220 2.971 0 1 HFAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587396727 VXQWLRMYASIEBN-QKKBWIMNSA-N 404.463 2.711 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C[C@H]2[C@@H](C(=O)O)[C@H]3C(=O)O)N1 587829518 XPGVNMSNAZQHFM-SNQUFNSISA-N 412.255 2.759 0 1 HFAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H]5[C@H](C(=O)O)[C@@H]5C(=O)O)[nH]c4c3)o2)cc1 587971240 XCOXPFCVLGLYDO-MUJYYYPQSA-N 420.381 2.787 0 1 HFAF C=CC(=O)N1CCN(c2ncnc(NC(C)C)c2C(=O)c2ccc(OCC)cc2)CC1 653831392 NWIVJCQCJFCREB-UHFFFAOYSA-N 423.517 2.761 0 1 HFAF O=C(O)c1cnc2n(c1=O)C=CC[C@@]21NC2(CC2)Cc2ccc(Br)cc21 961613051 GEXDWDGHEMJXEP-IBGZPJMESA-N 414.259 2.500 0 1 HFAF CNC(=O)COc1ccc([C@@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1OC 962631021 IXWVLOGGILMUFV-RCDICMHDSA-N 414.502 2.803 0 1 HFAF CC1(C)C[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccc(OCC(=O)O)cc2O1 962910389 MYFGQEYBSUZQJT-JTSKRJEESA-N 415.417 2.693 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nnc(-c2ccccc2F)o1 1772593504 OTBFEAOWNAZLKM-GYSYKLTISA-N 414.397 2.545 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O 2356297215 QAVBEMXBQJJXGA-QQXKLLMISA-N 414.849 2.537 0 1 HFAF COc1cc(OC)c2c(c1)OC(=O)[C@@H]1[C@@H]3C(=O)Oc4cc(OC)cc(OC)c4[C@@H]3[C@@H]21 2356637658 AJGYEZXSFZCVBW-WTGUMLROSA-N 412.394 2.672 0 1 HFAF CCC[C@@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1 87613008 IVLKYRYBWTUHAS-AZUAARDMSA-N 423.517 2.816 0 1 HFAF CCC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95703264 DIIVGMLIUBILTK-GQIGUUNPSA-N 415.534 2.737 0 1 HFAF Cc1cccc(-n2c(CNS(=O)(=O)c3ccc(N)cc3)nc3ccccc3c2=O)c1 103193296 UXKNAYBJZIUJAP-UHFFFAOYSA-N 420.494 2.755 0 1 HFAF C[C@]1(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)COCC(N)=N1 113660356 AWWAZUFXKKZKCD-QGZVFWFLSA-N 407.243 2.838 0 1 HFAF Cc1ccc(CN2C[C@@H](C)[C@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)s1 205453245 UDGAOQCWPFCSNL-CXAGYDPISA-N 413.547 2.917 0 1 HFAF CCS(=O)(=O)c1ccc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1 587193666 DGTNQJNESRFNNZ-HNNXBMFYSA-N 410.540 2.874 0 1 HFAF COCCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNS(=O)(=O)c2ccccc2)C=C1C 2356314496 PFBHYNOJPSEPNY-QKNQBKEWSA-N 422.591 2.972 0 1 HFAF CCc1cc(Nc2cc(=O)n(CCCCN3CCSCC3)c(=O)[nH]2)ccc1C 13522419 QYDLVKYCSYSGQC-UHFFFAOYSA-N 402.564 2.980 0 1 HFAF CCc1cccc(C(=O)N[C@H](CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1 27216654 SQXFHXNTBVZDLU-LJQANCHMSA-N 415.534 2.900 0 1 HFAF COc1ccc(-c2cn(C(C)=O)c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1N 29131372 BVZBYILJWKOUKB-UHFFFAOYSA-N 413.430 2.583 0 1 HFAF N[C@@H](CC(=O)N1CCCN(C(=O)c2ccccc2)CC1)Cc1cc(F)c(F)cc1F 40935584 RWQXFJMCNDHFGL-QGZVFWFLSA-N 419.447 2.739 0 1 HFAF CCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(OC)cc12 49785733 NXAYACFFVRPRNK-UHFFFAOYSA-N 411.487 2.965 0 1 HFAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc([N+](=O)[O-])c3)cc2N1 59203429 IHHUCXRAMDFEAC-QFIPXVFZSA-N 417.377 2.780 0 1 HFAF CC[C@H](Cn1cc(Cl)cn1)n1cnc2cc3c(cc2c1=O)O[C@@H]1CCCN1C3=O 72128507 VBIWGZQYZLTTCS-FZKQIMNGSA-N 413.865 2.852 0 1 HFAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(Cc4ccc(C(=O)OC)cc4)C[C@H]23)cc1 95871384 OIICJFUHGYYGBQ-LGRGJUFPSA-N 420.509 2.677 0 1 HFAF Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccccc5)cc4[C@@H]32)c1 95877720 OYEHFIBBEDJBPJ-PIPMEXSNSA-N 424.526 2.625 0 1 HFAF O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95893921 YIGCTOXZHGFAEQ-FSSWDIPSSA-N 417.440 2.850 0 1 HFAF O=C(Nc1ccccc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO 95904849 WGZOZTWGDONNAT-NSISKUIASA-N 415.465 2.676 0 1 HFAF COc1ccc([C@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1 110685121 YNTFAISGINVKIV-OALUTQOASA-N 423.494 2.995 0 1 HFAF CN1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(N(C)C)nc5)nc4c32)CC1 118551856 SZMGPYRCPCBJTK-UHFFFAOYSA-N 417.517 2.678 0 1 HFAF CCn1c(C)nnc1[C@@H](Cc1cccnc1)NS(=O)(=O)c1ccc(Cl)cc1 140245241 PHMZUEFLCBXZSA-QGZVFWFLSA-N 405.911 2.917 0 1 HFAF COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)cc(OC)c1OC 141878290 WDWSNLBHZHEKLL-CYBMUJFWSA-N 409.442 2.838 0 1 HFAF COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C(F)(F)F)cc32)c1C 169351318 LBOQUYVGQPMAHM-UHFFFAOYSA-N 411.359 2.910 0 1 HFAF CNC(=O)c1c(C)cccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701845 SCLNQXLTPAFQNR-UHFFFAOYSA-N 403.446 2.808 0 1 HFAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1 586931203 YMFVQLNSJGIDBZ-UHFFFAOYSA-N 407.517 2.664 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cnc4ccccc4c3[nH]2)[C@@H](C)O)cc1 586934277 FFESRGIKHZVHAB-KZULUSFZSA-N 412.471 2.520 0 1 HFAF O=C(c1n[nH]cc1Br)c1c(CO)oc2cc(Br)cnc12 587273575 LXXGGSVFALMQSR-UHFFFAOYSA-N 401.014 2.799 0 1 HFAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587396405 RNAHFVISDDOBBN-LRTDBIEQSA-N 404.463 2.711 0 1 HFAF Nc1c(O)cccc1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@H](N)C(=O)O 587622925 JYLPHETXSIDYBL-AWEZNQCLSA-N 416.235 2.846 0 1 HFAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](Cn3c(=O)oc4ccccc43)N12 962647154 UUOSZGIJDIQPBE-JPYJTQIMSA-N 403.438 2.983 0 1 HFAF CCOC(=O)C[C@H](C(C)=O)[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983822 ZXFPKWOTWALRFY-AJAPIDPKSA-N 403.809 2.591 0 1 HFAF COc1ccc(-c2cc(Cl)c3c(N)ncnn23)cc1N1CCOC(C)(C)C1=O 1772596835 OLTXFXRZUHWJRR-UHFFFAOYSA-N 401.854 2.782 0 1 HFAF O=C1C[C@H]2CCN(C(=O)c3cccnc3)C[C@@H]2CCN1Cc1ccc2c(c1)OCO2 2356577997 ZXGUWOGJXMKZMN-MJGOQNOKSA-N 407.470 2.711 0 1 HFAF CC=C1CN2[C@H](OC)C[C@@]34C(=Nc5cc(OC)c(OC)cc53)[C@H]2C[C@H]1[C@H]4C(=O)OC 2356588659 ZQAAOVXXPGHCTN-DZFUMYFSSA-N 412.486 2.844 0 1 HFAF COC(=O)[C@@]12CCCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCc1cccs1 203468952 SSCBUONWTOOKMT-IIBYNOLFSA-N 402.516 2.994 0 3 HFAF COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nccn3C)cc2)cc1OC 26014616 KSCDHELJWUZESV-LJQANCHMSA-N 411.502 2.676 0 1 HFAF O=C1[C@@H]2CCCN2C(=O)N1CCCCNCCOc1ccccc1Br 34642015 WAQOYHDJWQYBIV-HNNXBMFYSA-N 410.312 2.624 0 1 HFAF O=C(NC[C@H]1CN(c2ccc(N3CCNC=N3)cc2)C(=O)O1)c1ccc(Cl)s1 68197404 ZFDKSINSDZTWFU-AWEZNQCLSA-N 419.894 2.510 0 1 HFAF Nc1ncc(/C=C/C(=O)NCCCCC2CCN(C(=O)c3ccccc3)CC2)cn1 71296867 GQUGDOSZIJJXEZ-MDZDMXLPSA-N 407.518 2.911 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95795453 SWSDLRUKDZMMNR-URVUXULASA-N 411.477 2.583 0 1 HFAF COc1ccc(C[C@@H]2CCn3cc(nn3)COC[C@@H](c3ccccc3)NC2=O)cc1 95898348 ULAPSIWOROLXDY-UGKGYDQZSA-N 406.486 2.923 0 1 HFAF CCCCOc1nc(N)c2c(n1)N(Cc1ccc3c(c1)CCN(C(C)C)C3)CC(=O)N2 96934202 GIDIWBWOPRDTGE-UHFFFAOYSA-N 424.549 2.963 0 1 HFAF CC[C@@H](NC(=O)c1cc(C(=O)NCc2ccno2)n2c1COCC2)c1ccccc1 143923412 XNWAKELHHSKEAK-GOSISDBHSA-N 408.458 2.817 0 1 HFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)c3nccc(N)n3)cc2F)cn1 224815157 OTGYDXBHAXOVKT-UHFFFAOYSA-N 422.445 2.737 0 1 HFAF N[C@H](C(=O)N1CC[C@@H](F)C1)[C@H]1CC[C@H](NC(=O)c2ccccc2C(F)(F)F)CC1 253636446 QLZXPKYWMKTROZ-WBOJAVRRSA-N 415.431 2.892 0 1 HFAF Cc1cc2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc2c(C)n1 586942937 RPMJRRAMYMFKMT-UHFFFAOYSA-N 401.311 2.877 0 1 HFAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(O)nccc3[nH]2)cc1 586944118 KZFRGNIBJGOWJS-UHFFFAOYSA-N 400.485 2.913 0 1 HFAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c[nH]c(=N)[nH]c-2n1 587141277 NQAXFWDHYVVNOQ-GFCCVEGCSA-N 412.878 2.575 0 1 HFAF CN(Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)S(=O)(=O)c1ccc(F)cc1 587171414 ZGIUOWDPUCPQIJ-UHFFFAOYSA-N 423.779 2.937 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](C)(Cc1ccc(OC)c(S(N)(=O)=O)c1)CC2=O 587484824 HPAYTTUBIXFANE-NRFANRHFSA-N 419.499 2.967 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2c(F)cnc(Br)c2[nH]1 587569183 PIXJUMOZSDHCKJ-UHFFFAOYSA-N 418.263 2.779 0 1 HFAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1nccc(N2CCOCC2)n1 587658781 UIWINOOYINWCDM-UHFFFAOYSA-N 421.407 2.958 0 1 HFAF COC[C@@]1(c2ccc(O)cc2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963151170 RQSDAECTQJDMTH-MGPUTAFESA-N 420.487 2.985 0 1 HFAF O=C1CN(c2cnnc(O)c2Cl)CCN1Cc1ccc(F)cc1C(F)(F)F 1857550795 PPGTXNCAMZXQKT-UHFFFAOYSA-N 404.751 2.842 0 1 HFAF COC1=C(C)C(=O)OC1=C1O[C@@H]2CCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@H]3[C@@H]2[C@@H]1C 2356390715 JDGNFRYDHRYXNL-LSFQHAEBSA-N 417.502 2.905 0 1 HFAF O=c1nc(CSc2nc(=O)c3ccccc3[nH]2)nc2n(-c3ccccc3)[nH]cc1-2 103854830 XXPVOJZZNBMYCU-UHFFFAOYSA-N 402.439 2.589 0 3 HFAF COc1cc(CCNC(=O)[C@@]2(C)CON=C2c2ccc(N(C)C)cc2)cc(OC)c1 769883 XMWUGRRZZDBLDB-QHCPKHFHSA-N 411.502 2.869 0 1 HFAF CCCc1c(C)c(=O)n(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 26169561 GKAOVUZSXLQJGS-UHFFFAOYSA-N 416.485 2.703 0 1 HFAF COC(=O)/N=c1\[nH]c2ccc([C@H]3C(C(=O)OC)=C(C)N=C(C)/C3=C(/O)OC)cc2[nH]1 26390333 ORYJDZFXHRONHA-WECAROLCSA-N 414.418 2.584 0 1 HFAF N[C@H]1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 27525813 LPXDHGJGGVFHTC-ZETCQYMHSA-N 417.334 2.869 0 1 HFAF Cc1cccc(S(=O)(=O)NCCNC(=N)N2CCC(c3ccccc3)CC2)c1 42966761 GICQKQBMZRXJLR-UHFFFAOYSA-N 400.548 2.677 0 1 HFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCCCC1)c1ccc(Cl)cc1 43527060 GNIAYAYIFPSXGD-ZIFCJYIRSA-N 411.999 2.815 0 1 HFAF biogenic Nc1ncnc2c1c(-c1ccccc1)nn2Cc1cn(CC(=O)c2cccs2)nn1 66079424 VGOMOEROCUZNDA-UHFFFAOYSA-N 416.470 2.660 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2 95690144 IKJJLFFXKGXEKB-FTRWYGJKSA-N 405.539 2.861 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95795455 SWSDLRUKDZMMNR-KCZVDYSFSA-N 411.477 2.583 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(C)cc4)cc3)[C@@H]2C1 95866026 HKFCWGCWKVJALL-QNWVGRARSA-N 407.514 2.753 0 1 HFAF CCOC(=O)[C@@H]1CS[C@]2(N1)C(=O)N(C(=O)c1ccc(Cl)cc1)c1ccccc12 96909001 KCIKEJJOPZOWNA-YWZLYKJASA-N 416.886 2.948 0 1 HFAF COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCOCC1 96913695 PQACKXRGXFUJNA-UHFFFAOYSA-N 411.437 2.765 0 1 HFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)CC1 104187640 PRKWFGXRZPIXMO-CTNGQTDRSA-N 412.559 2.594 0 1 HFAF CNc1nc(Nc2cc3c(cc2OC)C(=O)N(C2COC2)C3)ncc1C(F)(F)F 169704580 RJXHWRXNDSJOBR-UHFFFAOYSA-N 409.368 2.644 0 1 HFAF Nc1ncnc(N2CCN([C@H](CN3CCCC3)c3ccc(F)cc3)CC2)c1Cl 219041326 XYGVBNSZNUONQR-QGZVFWFLSA-N 404.921 2.810 0 1 HFAF O=S(=O)(NCc1nc2cc(Cl)cnc2[nH]1)c1ccc(Br)s1 586942498 LRTQOVKBGHWLRW-UHFFFAOYSA-N 407.702 2.914 0 1 HFAF O=C(c1ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c2c1)N1CCN(CCO)CC1 587151174 QLAIEWCTDHOWPZ-ZZXKWVIFSA-N 412.440 2.762 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)c(F)c2)(C(O)O)N1 587724514 IRAIOFWCSXYUNX-RBHXEPJQSA-N 402.210 2.955 0 1 HFAF COC(=O)C[C@]1(C2CC(F)(F)C2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962638965 NZYJMYNCJJTOHK-CXAGYDPISA-N 423.334 2.988 0 1 HFAF CC1=C[C@]2(C=C(C(=O)O)N1C)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963177333 NLPPRIRHYGFDCE-SUMWQHHRSA-N 416.783 2.971 0 1 HFAF CCOC(=O)[C@]1(c2c(C)[nH]c3ccccc23)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963493017 USBAWSZVROAKQF-MBSDFSHPSA-N 408.454 2.896 0 1 HFAF CC=C1CN2CO[C@@]3(c4ccnc5cc(OC)c(OC)cc45)[C@@H](C(=O)OC)[C@H]1C[C@@H]23 2356559000 TUICENXFLOTBCM-JFFTYCRQSA-N 410.470 2.875 0 1 HFAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@H]([C@@](C)(O)CCCCO)O3 2356579416 BOXWJDJXOPFDHF-GCJKJVERSA-N 404.459 2.765 0 1 HFAF O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc21 5066914 COWAPCOOPGSRHY-LJQANCHMSA-N 407.495 2.977 0 3 HFAF CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](C)[C@H]1CCCO 13634616 BKNHSZQFROXTBW-JXHRLWIKSA-N 402.535 2.632 0 3 HFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)Cc1cccc2ccccc12 61930822 QWWBWPRKIFQNDM-HSZRJFAPSA-N 422.506 2.878 0 3 HFAF CCOc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)n(C)c2n1 3824019 BHNIQYLHLZTUAN-HNNXBMFYSA-N 412.471 2.840 0 1 HFAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCN2CCOCC2)cc1 4049090 WUBPSEMCKHGRQZ-FYYLOGMGSA-N 423.513 2.626 0 1 HFAF Cc1c(C(=O)NCCN2CCOCC2)sc2ncnc(N(C)c3ccccc3)c12 20758260 YFOOPKOXXCHTMW-UHFFFAOYSA-N 411.531 2.830 0 1 HFAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)NCCF)[C@@H](c1ccc(I)cc1)C2 28383075 TYMDLSGAYXMOMK-JJXSEGSLSA-N 416.278 2.943 0 1 HFAF CCN(Cc1cc(-n2ccnc2)cc2[nH]c(-c3ccc[nH]c3=O)nc12)c1ncc[nH]1 28893603 UBJXIKFQDFZFGD-UHFFFAOYSA-N 400.446 2.854 0 1 HFAF COc1ccc(Br)cc1S(=O)(=O)n1cc(C(N)=O)c2ccccc21 64672501 ILUZRESFJBTKQI-UHFFFAOYSA-N 409.261 2.748 0 1 HFAF O=C(O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1)[C@@H]23 72184018 ZUAUNOHZZBEXHL-KRQVXIAISA-N 406.548 2.805 0 1 HFAF Cc1ccc(NS(=O)(=O)c2cc(N[C@@H](C)CO)cc3c2NC(=O)CC3)cc1C 73157162 WEKHKGZZEWCAEO-AWEZNQCLSA-N 403.504 2.782 0 1 HFAF COc1ccc(C(=O)n2c(C)c(CC(=O)NCCN(C)C)c3cc(OC)ccc32)cc1 84740271 CRSCSOAKZLDYOH-UHFFFAOYSA-N 423.513 2.876 0 1 HFAF O=C(c1cccc(F)c1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCC1 95798445 KMDIIFLOZBHZRC-RTWAWAEBSA-N 408.473 2.807 0 1 HFAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@@]3(O)[C@@H]1C5 100797319 XNYCDEFYMIFVLX-DAZBKPSJSA-N 417.505 2.530 0 1 HFAF CCCc1c(Cn2ccnc2-c2cccc(C#N)n2)ncn2nc(COCC)nc12 138285716 JSESSIYRQBVOJR-UHFFFAOYSA-N 402.462 2.792 0 1 HFAF O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)C1CCCC1 169303290 WZIVGYHWFQNZND-UHFFFAOYSA-N 421.544 2.960 0 1 HFAF O=C(c1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1)N1CCN(CCO)CC1 586891163 SYWXGMKXIHQFDS-NBGIEHNGSA-N 416.525 2.685 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C[C@@H](N)C(=O)O)(c2ccccc2N)N1 587746351 MSTOJNYEQZKIAT-APTWFODQSA-N 422.298 2.750 0 1 HFAF CCOC(=O)[C@]1(c2csc(N)n2)NC2(CC2)Cc2ccc(Br)cc21 961329327 YQBFYSMFZAVWTQ-KRWDZBQOSA-N 408.321 2.973 0 1 HFAF COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNS(=O)(=O)c2ccccc2)C=C1C 2356314497 PFBHYNOJPSEPNY-ZVDOUQERSA-N 422.591 2.972 0 1 HFAF COc1cc([C@@H]2Oc3c(cc(C=CC(=O)O)c(O)c3C)C[C@H]2O)cc(OC)c1OC 2356515714 WYFGKJLNVXNNMM-VFNWGFHPSA-N 416.426 2.861 0 1 HFAF C[C@@H]1CC[C@H](O)C=CC=C[C@H](O)C[C@H](O)CC=CC=C[C@H](O)CC=CC=CC(=O)O1 2356716128 CVFXTHLJDCCOQN-KCSJKLDESA-N 418.530 2.663 0 1 HFAF COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCc2ccccc21 8581708 FTAFIIATYFKINX-NRFANRHFSA-N 416.485 2.622 0 3 HFAF O=S(=O)(Cc1ccccc1)NC[C@H]1CCCN(Cc2ccc3nonc3c2)C1 13545307 IQQWWCFVOYIZOQ-GOSISDBHSA-N 400.504 2.554 0 3 HFAF CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)nc1C 3988533 PKGVFKBMLOJVIY-UHFFFAOYSA-N 416.528 2.627 0 1 HFAF CC(=O)OC[C@]12C(=O)C[C@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H]1CCC[C@@]21CO1 13455252 IWEPQKLANYKTAS-BSMVHGSFSA-N 402.443 2.982 0 1 HFAF biogenic O=C1[C@H]2CCCN2C(=O)CN1CCCCN1CCN(c2cccc3ccccc23)CC1 13642258 MVBMPBOFZZZYGQ-HSZRJFAPSA-N 420.557 2.575 0 1 HFAF CCCCCNC(=O)CCNC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26490333 GWAHPQKDTMXRNA-SDDBHSMSSA-N 408.539 2.794 0 1 HFAF Nc1cc(C(=O)N2CCSCC2)cc2nc(-c3ccc(Br)o3)nn12 26997298 RDPMRMYENXQAQU-UHFFFAOYSA-N 408.281 2.523 0 1 HFAF COc1cc2nccc(Oc3ccc(NC(=O)N4CCNCC4)nc3)c2cc1OC 40873062 VRXHQWAJCSWOBJ-UHFFFAOYSA-N 409.446 2.876 0 1 HFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1 72178913 SURIKHDRCNENPW-UHFFFAOYSA-N 407.427 2.510 0 1 HFAF COc1cc(CNc2nc(N3CCCN(C)CC3)ncc2C)cc(OC)c1OC 82202855 DNKMSMWJVCWZKF-UHFFFAOYSA-N 401.511 2.565 0 1 HFAF Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC(C)(C)C4CCNCC4)n3)c2)cn1 84633820 KYDHJYXFVRVALV-UHFFFAOYSA-N 419.533 2.634 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(C)c4)cc3)[C@@H]2C1 95871640 GNKFVCUZJCYHKV-XJUOHMSHSA-N 407.514 2.753 0 1 HFAF COc1ccc(NC(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)C2CC2)cc1 95893287 ATTYWCPBABHBMG-PCCBWWKXSA-N 407.470 2.813 0 1 HFAF CN1CCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)C1 96931981 KCBDGLHXVPEXLY-IERDGZPVSA-N 405.502 2.571 0 1 HFAF Cn1c2c(c3ccc(N4CCN(CCc5ccccn5)CC4=O)cc31)CNCCC2 115010897 RAQKCXGJMKJCJF-UHFFFAOYSA-N 403.530 2.500 0 1 HFAF O=C(Cc1cccnc1)N1CC[C@@H]2N=Cc3c([nH]n(-c4ccc(Cl)cc4)c3=O)[C@@H]2C1 140083533 JXUDSFIVAUVTDY-MOPGFXCFSA-N 421.888 2.574 0 1 HFAF Cc1ccc2c(ccc3nc(CNS(=O)(=O)c4ccc5c(c4)OCCO5)[nH]c32)n1 586941216 GMPSJJRKVPPBOI-UHFFFAOYSA-N 410.455 2.669 0 1 HFAF CN(C)C(=O)c1ccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2c1 586956187 YVAHRSPRKAITHM-UHFFFAOYSA-N 418.906 2.980 0 1 HFAF COc1cc(Br)c([C@H](N)c2nc3ccc(CCO)cc3[nH]2)cc1OC 586974704 GGAGOANELQBOKF-KRWDZBQOSA-N 406.280 2.926 0 1 HFAF CCOC(=O)C[C@]1(c2cnccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586731 JISNRZCZLAOCOP-DENIHFKCSA-N 406.394 2.993 0 1 HFAF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(OC)c2)c(OC)c1 1772638779 GZJOVJJBOYWVKH-VOTSOKGWSA-N 409.460 2.710 0 1 HFAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC(C)(C)N)c(=NC(C)(C)C)[nH]c34)[nH]c21 1857547139 OZWQMYWGAMLKRZ-GFCCVEGCSA-N 422.533 2.566 0 1 HFAF CC(=O)O[C@@]12CCC(C(=O)O)=CC[C@@]13CC[C@H]2[C@@](C)(C=CC=C(C)C(=O)O)OC3=O 2356698515 ZPSQWDVEMDWXPJ-HAFPXEGZSA-N 418.442 2.782 0 1 HFAF COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3ccc4oc(C(C)=O)cc4c3O[C@H]1CO2 13434433 FWTDRWPXOUFZKQ-UGKGYDQZSA-N 410.378 2.877 0 1 HFAF biogenic CCNC[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(CC)c3c2Cl)C1 13649657 QHHVDDDNMGRBHV-JTQLQIEISA-N 410.877 2.530 0 1 HFAF CC[C@@H](C(N)=O)N1C[C@H](c2cc(Br)cc(Br)c2)CC1=O 34294943 MGULPUMVXJDSMK-SKDRFNHKSA-N 404.102 2.791 0 1 HFAF CNC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC(=O)[C@H]1CO[C@H](c3ccoc3)C[C@]21C 40567174 ATCVFCAYHXMHAD-VKQFKNDASA-N 417.502 2.699 0 1 HFAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3C[C@@H]4CC[C@H](C3)O4)ns2)n1 64527484 GTVYEMJXACMSGJ-IYBDPMFKSA-N 422.518 2.991 0 1 HFAF O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)C1=CCOC=C1 64559591 OQJBASWEXANAEV-UHFFFAOYSA-N 423.494 2.619 0 1 HFAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)OCCN)co2)cc1 82073842 QXRFZPRKYHADMC-UHFFFAOYSA-N 403.479 2.875 0 1 HFAF CCCNC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 95894469 JWYYYKBCBIPHLZ-NNMXDRDESA-N 409.486 2.684 0 1 HFAF CC(=O)N1CCCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1 139372070 SSFJQKQOPBHLBS-UHFFFAOYSA-N 402.502 2.687 0 1 HFAF O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1 144145196 NUUMHCOQIZLUHS-UHFFFAOYSA-N 409.515 2.715 0 1 HFAF O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc2nc3n(c2c1)CCCNC3=O 147126872 NOLQEYVCYRCPPK-UHFFFAOYSA-N 400.442 2.667 0 1 HFAF Cc1c(Cl)cc(OC(F)F)c2nc(CCc3nc(N4CCCC4)nn3C)nn12 218682800 MNFUXWSTNGALPY-UHFFFAOYSA-N 411.844 2.806 0 1 HFAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(S(C)(=O)=O)cc4[nH]3)cc12 587036972 BXDCZAHJPVXBBU-SNVBAGLBSA-N 417.516 2.714 0 1 HFAF O=S(=O)(c1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1)N1CCOCC1 587090423 QEZRHCPOJSJREE-GFCCVEGCSA-N 401.769 2.507 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c2c1 587245847 ZQNYPCVRSHTVDG-UHFFFAOYSA-N 401.492 2.860 0 1 HFAF O=C1Cc2c3c(n(Cc4nc5ccccc5n4Cc4cccc(F)c4)c2O1)OC(=O)C3 587946767 XBYMHLRJTKLOCH-UHFFFAOYSA-N 417.396 2.997 0 1 HFAF O=C(O)Cc1ccc2c(c1)[C@@]1(NCCc3nc4ccccn4c31)c1ccccc1C2=O 962979935 BDRSQAZHRVJMCU-VWLOTQADSA-N 409.445 2.943 0 1 HFAF COc1ccc2c(c1OC)[C@@H](c1nccnc1OC)N(C(=O)c1ccccc1N)CC2 963158986 ONBTYWDRIRUUJS-FQEVSTJZSA-N 420.469 2.873 0 1 HFAF COC[C@]1(c2ccnn2C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963192023 XVJIUBNBNUCEAK-BBRMVZONSA-N 403.788 2.581 0 1 HFAF CN(CCCOc1ccc(F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857564583 QXVRYBARTCWASF-NRFANRHFSA-N 420.435 2.984 0 1 HFAF CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](OC(C)=O)[C@]3(C)CC[C@H]21 2356558129 MYEVPMCNZMWCHL-SLTWFWGKSA-N 406.475 2.609 0 1 HFAF CN1CCN(S(=O)(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CC1 987871 RWOSIYUMNTXPSI-UHFFFAOYSA-N 400.426 2.780 0 1 HFAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4044151 QMWIJSJTRRMNNJ-IFMALSPDSA-N 424.501 2.566 0 1 HFAF CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccccc2CN(C)C)c1=O 25411624 FGKPAZLEMJWMIF-AEFFLSMTSA-N 411.571 2.886 0 1 HFAF biogenic CCCCOCCOC(=O)[C@H](C)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82083762 OIUGLLGQOSWFTN-ZDUSSCGKSA-N 404.419 2.549 0 1 HFAF COC(=O)c1ccc(CNc2c3n(c(=O)n(C(C)C)c2=O)[C@@H]2CCCC[C@H]2N3)cc1 82205882 ZERIOCWUICEBTL-IAGOWNOFSA-N 412.490 2.899 0 1 HFAF O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1 95894748 JXUIDYBNAPLZHZ-MSYCTHLASA-N 420.465 2.531 0 1 HFAF CCOC(=O)C[C@@H]([C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)n1ccnc1 96903835 IYSYKNHQGOPMET-MYGYKHERSA-N 416.474 2.839 0 1 HFAF CCOc1ccc(-c2nn(-c3ccccc3)cc2C2=NO[C@@H]3C(=O)N(C)C(=O)[C@H]23)cc1 101851075 OJHXMTTXBGABCH-NQIIRXRSSA-N 416.437 2.656 0 1 HFAF C[C@@H](Oc1cccc2cccnc12)C(=O)NC[C@H](O)CN1CCc2ccccc2C1 220095585 YPSQMJYWDJFOKN-UTKZUKDTSA-N 405.498 2.538 0 1 HFAF CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 221035179 DRWWBYIFRZZNGD-RHSMWYFYSA-N 401.486 2.579 0 1 HFAF CCN(C)c1nccc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)N(C)C)cc3)C2)n1 261175796 UUUKKBHZSWMGST-LPHOPBHVSA-N 412.538 2.923 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3c[nH]c(=N)[nH]c-3n1)C(=O)OC2 586914862 CSDFNBPSUFUCEV-WMZJFQQLSA-N 409.446 2.532 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c12 587174237 HSXIUCJDSQQJJZ-AWEZNQCLSA-N 401.467 2.676 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(c1cccc(N4C[C@@H](C(=O)O)CC4=O)c1)[C@@H](C2)C3=O 587435242 DUVUFKDONMMVIS-SJZFEPBNSA-N 407.422 2.796 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)C1(C)CN3CCN(C1)CC2(C)C3 587792066 OEZGCUDTPGHHOZ-PWWNIICYSA-N 408.359 2.975 0 1 HFAF O=C(NCCc1ccccc1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3 618005099 WHNMEBOWQXNHHQ-WHLIWEHUSA-N 422.912 2.981 0 1 HFAF CCOC(=O)c1scnc1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962976667 NSQCCXAECBELCW-CABZTGNLSA-N 402.806 2.940 0 1 HFAF CNC[C@@]1(c2ccc(O)cc2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963142006 KJPNYIZOIHBTBL-FOIQADDNSA-N 419.503 2.558 0 1 HFAF CCn1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)cn1 1772589161 LLDQISFZVVPSKH-ZMNCSTGQSA-N 406.537 2.503 0 1 HFAF COc1ccc(CN=c2[nH]cnc3ccc(S(=O)(=O)N4CCCCC4)cc23)cc1 1857555665 GBLLIRGYSNVIBY-UHFFFAOYSA-N 412.515 2.847 0 1 HFAF C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@H]1c1cccc(O)c1 1857614372 HJEPXWAYRWYSJS-RBDMOPTHSA-N 410.514 2.877 0 1 HFAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)NC(C)C)C=C2C)CC1 2356318047 NCDKDJXZCCDCHU-PWRODBHTSA-N 420.598 2.629 0 1 HFAF COC(=O)[C@@H]1CC[C@H]2[C@]3([C@@H](OC(C)=O)C[C@H]4C(C)(C)CCC[C@]42C)[C@H](O)OC(=O)[C@H]13 2356793284 HDLVMDBVLCRDRE-AMMJXWSZSA-N 422.518 2.831 0 1 HFAF Cc1nn([C@H](C)C(=O)NCCCN2CCCCCC2)c(=O)c2cc3sccc3n12 5108691 BPMDXJSDYOSFER-OAHLLOKOSA-N 415.563 2.962 0 3 HFAF COc1ccc(OC)c(CN2C(=O)CSC[C@@]2(C)C(=O)NCc2ccccc2)c1 95604638 JQCRUYZIZUNIDC-QFIPXVFZSA-N 414.527 2.854 0 3 HFAF COCCNC(=O)[C@@H]1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1 6876839 WNUFGHFDEXOYCW-CQSZACIVSA-N 403.483 2.576 0 1 HFAF CCN1CCN(c2nnc(-n3cccc3C(=O)Nc3cccc(OC)c3)s2)CC1 7006087 UFCKBSFSMSVLQT-UHFFFAOYSA-N 412.519 2.732 0 1 HFAF Cc1c(F)c(N2CC[C@@H](N)C2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 13649754 WQMWSGCVHUOHRW-GFCCVEGCSA-N 417.387 2.952 0 1 HFAF CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1ccc2c(c1)OCO2 27555931 JFSKMFUZQHKBNN-INIZCTEOSA-N 403.475 2.887 0 1 HFAF Cc1cc(Nc2nn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)n[nH]1 35932954 LFCPSKGFPCUNRQ-UHFFFAOYSA-N 409.471 2.623 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C)[C@H](C)CO2 95690150 IKJJLFFXKGXEKB-QINHECLXSA-N 405.539 2.861 0 1 HFAF O=C(O)c1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)O)cc(c34)C2=O)cc1 103254264 DRVDJBCUWUFMNM-UHFFFAOYSA-N 411.391 2.581 0 1 HFAF O=C1C2=C(SCCS2)C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1 103282981 BPSVYDJOFXAHIW-UHFFFAOYSA-N 421.563 2.788 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ncc(OC[C@H]4CC4(F)F)cn3)C2)cc1 142232961 AGRDSLPTERAZDC-XJKSGUPXSA-N 418.444 2.975 0 1 HFAF COCCCn1nc(C)c2c(C)cc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 203696024 ATIYWRISKBUSRA-DYESRHJHSA-N 414.550 2.730 0 1 HFAF Cc1ccc(-c2noc(C3(C(N)=O)CC3)n2)cc1NC(=O)c1cnc2ccc(F)cn12 206128802 GANVJQGJEYQSGI-UHFFFAOYSA-N 420.404 2.601 0 1 HFAF CCOc1ccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 299830872 YPDDNAPKGVNLIA-UHFFFAOYSA-N 413.434 2.717 0 1 HFAF O=c1c(NS(=O)(=O)c2ccccc2)c(N2CCC(Cc3ccccc3)CC2)c1=O 299851781 JRFQUUAPJXFFMB-UHFFFAOYSA-N 410.495 2.543 0 1 HFAF O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2 474610033 ZIZJUBKMLJLWKX-LBPRGKRZSA-N 412.471 2.715 0 1 HFAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(OCCN(C)C)cc3[nH]2)cc1 586941194 QSUMUPCZJJGPDF-JLHYYAGUSA-N 414.531 2.902 0 1 HFAF O=S(=O)(NCc1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc2c(c1)OCCO2 586941615 LIYUFCVMCVTATL-UHFFFAOYSA-N 415.258 2.514 0 1 HFAF CNS(=O)(=O)c1ccc(CCc2nc3c(F)cnc(Br)c3[nH]2)cc1 586946027 FVOHZEZEYGCDSJ-UHFFFAOYSA-N 413.272 2.553 0 1 HFAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2c(S)nc(S)nc2[nH]1 587259444 HISLMXQVZUJCNW-NSHDSACASA-N 404.521 2.637 0 1 HFAF COC(=O)[C@@H]1N2CCC(CC2)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344480 GVYKVHXYYXGBIC-RRPUWOKSSA-N 411.429 2.896 0 1 HFAF CS(=O)(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587370510 XNJOMVQFHXCZBE-SFHVURJKSA-N 405.447 2.684 0 1 HFAF CCOC(=O)[C@H]1CN(Cc2cccs2)C(=O)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587414692 UYJREOALBZMCAC-QVKFZJNVSA-N 414.483 2.564 0 1 HFAF CC(=O)N[C@H](O)[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587755786 PACLPFNFPPNSPS-ZKWAXGPOSA-N 407.283 2.821 0 1 HFAF CCOC(=O)c1cn(C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nn1 587759069 JZZKKVGARMSVOV-DYZYQPBXSA-N 411.275 2.806 0 1 HFAF COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1 1772578480 RQHNBYGWOOLLIS-UHFFFAOYSA-N 410.426 2.701 0 1 HFAF O=C(NCCCCNCCCNC(=O)c1cccc(Cl)n1)c1cccc(Cl)n1 1857635568 DPXFSDZLNQCVMP-UHFFFAOYSA-N 424.332 2.703 0 1 HFAF COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CNC4CCOCC4)O3)no2)cc1 2356288107 WNLNDFCTNMNCHE-ONTIZHBOSA-N 402.491 2.570 0 1 HFAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 5070247 VTWJFGDOCPBMRG-DOTOQJQBSA-N 405.564 2.976 0 1 HFAF CN(C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1 8623288 PQSHWCBUKBDETE-HFSMHLIXSA-N 407.514 2.992 0 1 HFAF biogenic CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)c(F)cc3nc2-1 13556281 QKEGMFKKVJSQTO-QFIPXVFZSA-N 410.401 2.617 0 1 HFAF COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 14437762 LSSNBHGWOAHIQS-LSDHHAIUSA-N 416.426 2.721 0 1 HFAF biogenic,in-vivo COc1cc(OC)c2c(c1OC)[C@H](O)O[C@@H]1c3cc4c(cc3CCN(C)[C@@H]21)OCO4 14887242 OYKXUBNSGAJQOO-TUNNFDKTSA-N 415.442 2.733 0 1 HFAF biogenic COc1cc(Nc2ncc3ccc(=O)n(-c4ccccn4)c3n2)cc(OC)c1OC 40763446 ZASOBYDRAPUIHK-UHFFFAOYSA-N 405.414 2.945 0 1 HFAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H]3C(=O)NCCCN3CCCC3)co2)cc1 82073061 DFUWPNBYWFCRCM-FQEVSTJZSA-N 410.518 2.857 0 1 HFAF CC(C)CN(C)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccccc1F 82151058 MQMDRCMIIYYJDU-OAHLLOKOSA-N 413.497 2.712 0 1 HFAF CNCCN[C@@H]1[C@@H]2C=C[C@@]34[C@H](O)C[C@]5(C)CCC[C@@](O)(C5)[C@]3(C2)C[C@]42CCC[C@@H]12 85547452 PXJDZVSXEYQEIE-BFKSZZARSA-N 400.607 2.993 0 1 HFAF biogenic,in-vitro O=C(C[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1)NCC1CCCCC1 95904250 PDDJBPVTKKVUSN-UFYCRDLUSA-N 421.513 2.942 0 1 HFAF Cn1cnc2cc(-c3ccc([C@@H](O)C(F)(F)F)cc3)nc(N[C@@H]3CCOC3)c2c1=O 115625427 TVXZOFVFLQWKOS-CXAGYDPISA-N 420.391 2.792 0 1 HFAF CNC(=O)[C@H]1CCCN1C(=O)c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144737293 UIGCYXNKBITBHJ-XLIONFOSSA-N 404.388 2.816 0 1 HFAF CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2nc[nH]c3nccc2-3)c1 146189671 FTOVZBXUAWUJQH-UHFFFAOYSA-N 401.370 2.502 0 1 HFAF CC[C@@H]1O[C@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2O 169320332 ZPRKRBDMVCYLBR-UGFMSUFFSA-N 418.486 2.529 0 1 HFAF CC(C)[C@H](CO)NCc1ccnc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1 204412166 BFGCIZPMCJNIKR-HNNXBMFYSA-N 403.426 2.544 0 1 HFAF COc1cc(C2=NCC(=O)N(C)c3c2ccc(OC)c3OC)cc(OC)c1OC 299862501 JTLZTTAWOCXVIH-UHFFFAOYSA-N 400.431 2.543 0 1 HFAF CCCOC(=O)[C@@H](Cn1ccnc1)NC(=O)c1c(C)nn(-c2ccccc2)c1Cl 473085523 XICINSYJQBPHLD-MRXNPFEDSA-N 415.881 2.782 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CCNC(=O)c4[nH]c(Br)cc41)[C@@H](C2)C3=O 587418220 SSYGZYHYNDULOJ-BBATYDOGSA-N 403.232 2.562 0 1 HFAF O=S(=O)(/C=C/c1ncccc1F)c1cccc(OCCCN2CCOCC2)c1 1857593377 HKXGTJAVLQOQMS-VIZOYTHASA-N 406.479 2.766 0 1 HFAF CC1=C[C@H](CNC(=O)Cn2cnnn2)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C 2356308429 RMJAYODUFNBZSM-OTWHNJEPSA-N 421.549 2.773 0 1 HFAF O=C(O)C[C@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1Cc1nc2cnccc2[nH]1 2356704946 NZQHMYOJEKGTTG-CVEARBPZSA-N 408.458 2.519 0 1 HFAF CC=CC=CC=CC(=O)O[C@@H]1C=C2[C@H](O)OC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356711337 SZNYTCZAXYAIIP-XIQGKOAISA-N 402.487 2.966 0 1 HFAF CCc1c(C)nc2ncnn2c1N1CCC(C(=O)NCc2cccc(OC)c2)CC1 4898112 YFQOYOGQJVZRLF-UHFFFAOYSA-N 408.506 2.537 0 3 HFAF OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1 61896700 KOJFKDYYESEJTD-RBUKOAKNSA-N 408.506 2.573 0 3 HFAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 771761 IDBFGBFDCKGSEX-POAQFYNOSA-N 411.458 2.555 0 1 HFAF COCCCNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC(C)(C)O2 2488137 ZWFHHNNQNNDSIU-IBGZPJMESA-N 417.550 2.657 0 1 HFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4051160 FEIIVMGZLGSCFM-HARLFGEKSA-N 421.497 2.914 0 1 HFAF CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)n1ncn2c(cc3occc32)c1=O 8965094 KLPKWNKYSRORNL-UKRRQHHQSA-N 422.441 2.842 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H](C(=O)NCc3cccnc3)[C@@H]3C=C[C@H]2C3)c1 12566047 LQBSLWBPQPYPCZ-ALGWMNEGSA-N 407.470 2.792 0 1 HFAF O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(Br)cc1F 13612286 IMIKAOZDVAIJRB-UHFFFAOYSA-N 418.178 2.739 0 1 HFAF C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N21 26771983 MUODXDWXMZYTEY-FZKQIMNGSA-N 403.438 2.753 0 1 HFAF biogenic Cc1c(C(=O)N2CCCC[C@H]2C)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12 34861408 DBRJKTIPLVZTOF-CQSZACIVSA-N 416.547 2.794 0 1 HFAF CC(=O)N1CCN(C(=O)c2cnc(N3C[C@@H](C)C[C@H](C)C3)nc2-c2ccccc2)CC1 82133282 UIDOIHRNJQLIAO-ROUUACIJSA-N 421.545 2.930 0 1 HFAF CC(=O)N1CCN(C(=O)c2cnc(N3CCCCC3)nc2-c2ccccc2F)CC1 82152255 WKNUDIGOFREHAL-UHFFFAOYSA-N 411.481 2.577 0 1 HFAF COCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F 82153225 YMWPKRPKZYYIHR-UHFFFAOYSA-N 424.432 3.000 0 1 HFAF COc1nc2ccccc2cc1CN(Cc1ccccc1)C[C@@H](O)CN1CCOCC1 96939082 OVBKDEGTOHEFPU-QHCPKHFHSA-N 421.541 2.939 0 1 HFAF Cc1cn(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C(F)(F)F)n2)nn1 143109067 WILDGFBADLMDSK-UHFFFAOYSA-N 414.395 2.875 0 1 HFAF CN1CCN(C(=O)N2Cc3ccc(Nc4nccc(-c5ccccn5)n4)cc3C2)CC1 144250386 MJKIQSFDWZPKEV-UHFFFAOYSA-N 415.501 2.965 0 1 HFAF CNc1nc(Nc2cc(OC)c(C(=O)N3CCNCC3)cc2Cl)ncc1Cl 169705092 YXUJHGAJPDHVIW-UHFFFAOYSA-N 411.293 2.623 0 1 HFAF Cn1cnc2ccc(N3CCC[C@H](OC[C@H](O)CN4CCc5ccccc5C4)C3)cc21 219746402 GPPPCBKYZYPRDR-PKTZIBPZSA-N 420.557 2.978 0 1 HFAF C[C@H]1CC[C@@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc(CO)c(C=O)c1O2 238750282 NZIVCAVTGFEAJT-SKAZEGMZSA-N 404.503 2.575 0 1 HFAF CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@]34[C@H]2CC[C@@H](C)[C@H]3CC[C@@]2(C)O[C@H]24)C1 299877571 HNMQTGVMXJWIEX-RFRMNXSISA-N 405.535 2.787 0 1 HFAF CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(Cl)c[nH]c3=N)CC2)C1=O 473096863 CBRVHIQSIPPPDF-UHFFFAOYSA-N 407.946 2.812 0 1 HFAF Nc1cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cn1 587108455 MYPKMAVFYSCPIC-ZDUSSCGKSA-N 411.409 3.085 0 1 HFAF COC(=O)c1ccnc2[nH]c(-c3cc(I)c(N)cc3OC)nc12 587178718 JNNCPXYJUQHDRU-UHFFFAOYSA-N 424.198 2.607 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3c2cnc(O)c3C(N)=O)N1 587751899 ZWGWFKHGKNUITH-AYLIAGHASA-N 420.282 2.902 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587774058 LDHVEOSFZAMPAH-JEOXALJRSA-N 421.266 2.893 0 1 HFAF O=C(O)[C@H]1C(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)[C@@H]1C(=O)O 587970942 PCPWOQXFCLDPKC-IUCAKERBSA-N 409.114 2.723 0 1 HFAF CCOc1cccc(N=c2[nH]n(C)c3c2Cc2cc(OCC)c(OCC(N)=O)cc2-3)c1 1857565568 HTBMLVARNJVCPD-UHFFFAOYSA-N 422.485 2.818 0 1 HFAF CCC(CC)CN(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)C(=O)CO 1857567867 VTPKDSOSROLKKH-KOUNCHBCSA-N 415.578 2.753 0 1 HFAF CCOC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1857647063 YJAMYIMDDMCOHO-PCLFDXGNSA-N 410.470 2.760 0 1 HFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CC2CCCCC2)c1 61908289 QYUIQWRBXRHUOB-FQEVSTJZSA-N 410.511 2.900 0 3 HFAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCOCC2)[C@H]1c1cn(C)c2ccccc12 4793146 ALEGFYGIVIGZTN-FGZHOGPDSA-N 403.482 2.948 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@H](n3cnc4c(N)ncnc43)O1)OC2 26717367 SLENKANPYVXVAP-SIJNZQJQSA-N 415.346 2.904 0 1 HFAF CN1CCN(c2ccc3[nH]c(-c4c(N)c5c(F)cc(F)cc5[nH]c4=O)nc3c2)CC1 40973649 GGBRKXPKWAKIAS-UHFFFAOYSA-N 410.428 2.684 0 1 HFAF O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)Nc1ccccc1 95676056 FRHMAPNXHVZDAK-SZVBFZGTSA-N 417.412 2.800 0 1 HFAF O=C(C1CCCCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccn1 95894724 BPUUUXSWLRTDPM-GPXNEJASSA-N 419.525 2.907 0 1 HFAF Cn1ncc(NC(=O)c2cncc(-c3ccccc3F)n2)c1N1CCC[C@H](N)CC1 144781819 YVTVCGFWYNABGD-AWEZNQCLSA-N 409.469 2.586 0 1 HFAF Cn1nnc([C@@H](NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)C(C)(C)C)n1 146448054 BVXONPWYFNTFEV-CQSZACIVSA-N 412.416 2.941 0 1 HFAF CN1CCN([C@H]2C[C@@H](c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn43)C2)CC1 299813582 XZXKWOPCADADEH-CALCHBBNSA-N 401.518 2.953 0 1 HFAF O=C1c2ccccc2[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)c2cc(CO)ccc21 962905409 DTBVVURAOMICQT-GBXCKJPGSA-N 403.409 2.753 0 1 HFAF CCN1C[C@@H](C(=O)O)[C@]2(NCCc3cc4cccc(OC)c4nc32)c2ccc(C)nc21 963055636 KDOCQLKHUDOWCN-MHECFPHRSA-N 418.497 2.877 0 1 HFAF Cc1c(O)ccc2c1[C@@](C)(CC(=O)NCc1ccc(Cl)cc1)N[C@H](C(=O)O)C2 963522755 GVDPPODUCFAWAT-HRAATJIYSA-N 402.878 2.875 0 1 HFAF Cc1ccc(NC(=O)c2cnn(C)c2O)c(N2CCN(Cc3ccc(F)cc3)CC2)n1 1857548782 VZSVYNXXSRKAEI-UHFFFAOYSA-N 424.480 2.543 0 1 HFAF COc1cc(OC)c(-c2cn3ccc(N4CCN(CCN)CC4)cc3n2)cc1Cl 1857612296 LKLJUWQOBVCXOD-UHFFFAOYSA-N 415.925 2.753 0 1 HFAF COC(=O)Cc1ccc(OC[C@H](O)CN2CCN(c3cc(C)ccc3C)CC2)cc1 1857639255 OANREMIQEOYENB-OAQYLSRUSA-N 412.530 2.581 0 1 HFAF Cn1nccc1NC(=O)[C@@H]1CCc2[nH]c3cc(Br)ccc3c(=N)c2C1 1857646580 MQTZXCFUXXTUJW-SNVBAGLBSA-N 400.280 2.887 0 1 HFAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@H](CC(C)=O)C=C[C@]([C@H](C)O)(C1)[C@H]23 2356414548 YWUGGBANBSKBFA-UJBQXCJOSA-N 408.498 2.540 0 1 HFAF COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)C1=O 6380186 DNRCBIJRBVKDQJ-NFBKMPQASA-N 419.481 2.508 0 1 HFAF biogenic O=C(NCCCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1 26492626 FUJSCJDKCCXQSU-UHFFFAOYSA-N 413.493 2.929 0 1 HFAF COc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 95579868 YEHAWYCEGPOXCV-HRAATJIYSA-N 419.522 2.912 0 1 HFAF C[C@@H](NC(=O)[C@H]1N[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]2[C@@H]1CO)c1ccccc1 95884607 DEERBQNZFWMEPS-GKOPTACNSA-N 419.525 2.544 0 1 HFAF COc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccncc3)cc2)cc1 100107717 FLNKSEOXHUSNTR-NUNAXRQHSA-N 421.522 2.886 0 1 HFAF CNC(=O)c1cnc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)s1 103241483 YYJUXAKSVQHVLO-UHFFFAOYSA-N 403.483 2.701 0 1 HFAF Cc1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)n[nH]1 114345494 FVCBPYDMVVHXSV-UHFFFAOYSA-N 401.430 2.625 0 1 HFAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3ccncc3F)C[C@@H]3C[C@H]32)c2ccccc21 205054074 SMQNLVRDBORYBS-PDSMFRHLSA-N 422.420 2.736 0 1 HFAF O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ncc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 209511863 HNGFRHNWGJXIEH-CYBMUJFWSA-N 423.307 2.987 0 1 HFAF O=C(Nc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1)c1cccnn1 219738132 LUWACMKNDCXSOW-FQEVSTJZSA-N 404.470 2.527 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cnccc3C)c(=O)n(C)n2)nc1 221918165 ZXBKZEMZNSSIPZ-QAPCUYQASA-N 407.474 2.682 0 1 HFAF C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)CC=C(CO)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12 299806772 RIXONVTVUDLKIW-CLGPUYCTSA-N 406.475 2.633 0 1 HFAF CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@]34[C@H]2CC[C@H](C)[C@H]3CC[C@@]2(C)O[C@H]24)C1 299877570 HNMQTGVMXJWIEX-JCASKURISA-N 405.535 2.787 0 1 HFAF O=S(=O)(NCCc1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccc(Cl)nc1 586942864 QZVRVTBQRUDJGZ-UHFFFAOYSA-N 406.682 2.834 0 1 HFAF CCCc1nc(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)nn1-c1ccccc1F 587154681 GREAOXLPCSWCRW-UHFFFAOYSA-N 400.439 2.550 0 1 HFAF CN(C)C(=O)c1ccc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1 587203758 SYIKLUFVOXAELJ-QGZVFWFLSA-N 410.430 2.707 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@]13N[C@@H](C)Cc1ccc(F)c(Br)c13)N2C 587777158 ZJPIUYDJUVPPCQ-JBMZDJGCSA-N 411.315 2.973 0 1 HFAF Cc1cccc2c1cc(CN1C(=O)C3(CC3)c3ccncc31)n2CCS(C)(=O)=O 1857551850 OJYHNKMCDQULDL-UHFFFAOYSA-N 409.511 2.968 0 1 HFAF O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857619962 NWXFZWSKOGLWKB-UHFFFAOYSA-N 410.478 2.816 0 1 HFAF COc1c(O)cc([C@H]2Oc3cc4c(c(O)c3C(=O)[C@H]2O)C=CC(C)(C)O4)cc1O 2356550813 UJMAXNZYJVBCFP-RTBURBONSA-N 400.383 2.674 0 1 HFAF Cc1cc(C)c2nc(N3CCC[C@@H](C(=O)NCCN4CCOCC4)C3)sc2c1 20383861 HYNZMLUVHAFBHG-QGZVFWFLSA-N 402.564 2.578 0 3 HFAF CCOc1ccc2ccccc2c1NC(=O)[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O 9212391 PLIGJUHHTJAZTH-ALKREAHSSA-N 414.483 2.940 0 1 HFAF biogenic S=C(NCc1ccccc1)N1CCN(c2ncnc3cc4c(cc23)OCCO4)CC1 13528784 RLKTVDWYLRYIFQ-UHFFFAOYSA-N 421.526 2.598 0 1 HFAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(=O)CC3)cc2)cc1 29571308 KLFOAKCPAGOTNG-HXUWFJFHSA-N 417.483 2.853 0 1 HFAF O=C(O)c1ccc(OCCn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc1 43062361 DAZDBBMTKXPHQP-UHFFFAOYSA-N 416.433 2.989 0 1 HFAF CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2cccs2)c1=O 45355214 DMAYTDCOEDIJLM-UHFFFAOYSA-N 416.453 2.895 0 1 HFAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C[C@H](O)CO 64526400 FVZYMTVLNBTFBC-INIZCTEOSA-N 416.478 2.785 0 1 HFAF Cc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1 66258888 KSPSGHSDAXXKGA-USOCVCPWSA-N 420.600 3.000 0 1 HFAF O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccn1)C3 68266867 XCEHGPJYDIOHTC-UHFFFAOYSA-N 421.888 2.935 0 1 HFAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1coc2ccc(Br)cc2c1=O 71333863 WMEFWELWPGJMRA-AWEZNQCLSA-N 423.288 2.911 0 1 HFAF Cc1noc([C@@H]2C[C@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1 72123034 ROCXIAVBNAMBLQ-BTJLNZGRSA-N 419.894 2.989 0 1 HFAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)Cc1ccccc1 72175367 YPPRYNKLQIYNAL-HXUWFJFHSA-N 401.507 2.639 0 1 HFAF CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)cc1 95588350 SPXIECZWBOXZNH-UHFFFAOYSA-N 423.494 2.769 0 1 HFAF N[C@H](Cc1ccccc1)C(=O)OCCCN1N=C2c3ccccc3CC[C@H]2CC1=O 103297165 KSNXUDGDOYUXFI-PZJWPPBQSA-N 405.498 2.689 0 1 HFAF Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N[C@H](Cn1ccnc1)C(=O)OC(C)C 473081702 CVZOIBZVGKOLJA-MRXNPFEDSA-N 415.881 2.781 0 1 HFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1 587228597 PBBNLLKAHFWADB-UHFFFAOYSA-N 409.446 2.763 0 1 HFAF CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442976 SCJJFXDKKSMGEM-NIJIEXERSA-N 410.422 2.990 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(c2cccc(OC)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443375 PVRHPMJQCKPFLU-HXOBKFHXSA-N 410.422 2.869 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1F 1772596297 SLFNPIHGWZOXNC-UHFFFAOYSA-N 412.400 2.521 0 1 HFAF Nc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O 1772616174 ZMTDQRZPVMUUOS-UHFFFAOYSA-N 405.506 2.642 0 1 HFAF COc1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1 1772624524 VPAFNRCTRYYOEH-FHWLQOOXSA-N 401.536 2.603 0 1 HFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc21)c1ccc2c(c1)OCO2 2356866417 WPFHDMDNPPUIIT-GIVPXCGWSA-N 419.525 2.918 0 1 HFAF COC(=O)/C=C/c1ccccc1CN1[C@@H](CC(=O)OC)c2ccccc2S1(=O)=O 36388017 PMCWIWABBXAEAF-DXRVJIQQSA-N 415.467 2.682 0 3 HFAF CC(=O)Nc1ccc(NC(=O)C2=COC3=NC(=O)N(Cc4ccccc4)CCN23)cc1 205224870 XPYNOUZVVYKFFM-UHFFFAOYSA-N 419.441 2.749 0 3 HFAF Cc1c(C(=O)N2CCCC2)sc2ncn(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)c(=O)c12 2926672 WEEOBLMPCTWXSC-OKILXGFUSA-N 416.547 2.507 0 1 HFAF O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Nc1ccccc1 6739111 SOFPBSYIJKPHBD-SJORKVTESA-N 401.513 2.548 0 1 HFAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccnn3c2)CC1 13491630 YZQXLVIDXVUDPY-UHFFFAOYSA-N 407.518 2.675 0 1 HFAF CC(=O)OCCN1C(=O)[C@H](OC(C)=O)N=C(c2ccccc2)c2cc(Cl)ccc21 26161848 LBRXUEZTVFUISJ-FQEVSTJZSA-N 414.845 2.976 0 1 HFAF Nc1c(Cl)cc([C@@H](O)CN2CCN(c3cnnc(O)c3Cl)CC2)cc1Cl 26655881 TYSHOYGHURXUHA-ZDUSSCGKSA-N 418.712 2.580 0 1 HFAF COc1cc2nc(N(C)CCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC 27628030 HPNZNSKBJCRNER-UHFFFAOYSA-N 413.478 2.811 0 1 HFAF CCn1c(=O)/c(=C2\SC3=C(CCCC3)N2C)s/c1=C/c1scc[n+]1CC 38146367 DSTLBZBWXWVPJF-HTXNQAPBSA-N 406.622 2.657 0 1 HFAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@]2(O)CCc3c(cc(O)c(C=O)c3C)[C@@]12C 38359492 ZHPKGQYOROKIGK-DWQJTFDBSA-N 418.486 2.741 0 1 HFAF biogenic NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccccc1 40492217 IDOVYCQHBMRMGX-YOEHRIQHSA-N 422.460 2.747 0 1 HFAF CCSc1c(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(OC)c2n1C1CC1 72175184 MDWGLOSEAYWKGU-UHFFFAOYSA-N 421.494 2.704 0 1 HFAF COC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82086121 SGSKIQHXCFURQX-KRWDZBQOSA-N 424.409 2.559 0 1 HFAF CC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)O2 95661562 WKHPIKXTWVSMOS-AUUYWEPGSA-N 419.522 2.910 0 1 HFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95903996 WRAKJSABWJIGSR-RCCFBDPRSA-N 409.914 2.676 0 1 HFAF CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O 96258723 APXWBCMMYGRMJI-SFHVURJKSA-N 409.414 2.616 0 1 HFAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(OCc3cccnc3)c2c1=O 115625227 MWOYSMHJLAODPE-UHFFFAOYSA-N 403.442 2.592 0 1 HFAF CN(C)Cc1n[nH]c(-c2ccc3[nH]nc(-c4cccc(C(=O)NC5CC5)c4)c3c2)n1 167075332 MYWKYEVSJZCXDS-UHFFFAOYSA-N 401.474 2.969 0 1 HFAF CN(C)C(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701676 JUNZHJXKKCZELA-UHFFFAOYSA-N 403.446 2.842 0 1 HFAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)C(C)C 586932225 CIHVDOBQOGLNJF-LJQANCHMSA-N 408.568 2.812 0 1 HFAF CCOC(=O)C[C@]1(c2nccn2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574488 BFMPGLLTKYRGFH-AVRDEDQJSA-N 408.410 2.936 0 1 HFAF CCOC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@@H](OC)C1 587584179 XACXUPJATJTWDX-SPEDKVCISA-N 413.426 2.970 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12[C@H]1[C@H]3C[C@@H]4[C@H]1[C@@]1(C(=O)O)[C@@H]2[C@H]3[C@@H]41 587609271 OAFYHQMUOVERDW-UAKUWYKBSA-N 402.402 2.935 0 1 HFAF CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)ccc1C 1772636033 FVBQXFHYWJGAND-UHFFFAOYSA-N 408.437 2.690 0 1 HFAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc(C(N)=O)c1)[C@@H]23 1772638223 HAPQUDIQXLEEOC-KCLUMXDGSA-N 419.591 2.839 0 1 HFAF [C-]#[N+]c1ccc(N2C[C@@H]3CC[C@H](C2)N3C[C@H](O)c2ccc3c(c2C)COC3=O)nc1 1772639250 VGTZOSCEZLUZMC-FVJLSDCUSA-N 404.470 2.998 0 1 HFAF O=C(CSC(=S)N1CCOCC1)Nc1cccc(NC(=O)c2ccccn2)c1 1857567103 XZAYYGBZJUORFH-UHFFFAOYSA-N 416.528 2.623 0 1 HFAF COc1ccc(COc2ccc(-c3ncc(C(=O)O)c(O)n3)cc2-n2ccnn2)cc1 1857602038 KRVGRPYKJZBJCK-UHFFFAOYSA-N 419.397 2.716 0 1 HFAF CC[C@]1(O)CCc2c(cc3c(O)c4c(cc3c2O)[C@H](O)CCC4=O)[C@H]1C(=O)OC 2356775248 JQTIJUKVLLOBCZ-QRFQSNJMSA-N 400.427 2.605 0 1 HFAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC(O)(O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356803174 WUKQFRXLEVCBFW-VJUAWLMGSA-N 422.562 2.977 0 1 HFAF CCNC[C@@H]1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27524811 ITHQPOFCHYUMGN-JTQLQIEISA-N 409.408 2.888 0 1 HFAF COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C)c[nH]3)cc2)cc1OC 28098758 IUFUTNJTGYHQHZ-IBGZPJMESA-N 411.502 2.974 0 1 HFAF COc1ccc(-c2nc3sc(S(N)(=O)=O)nn3c2-c2ccc(OC)cc2)cc1 28975690 XJIQRUOCBDZICF-UHFFFAOYSA-N 416.484 2.789 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](C)CCN2CCN(c3ccccc3)CC2)cc1 40955019 VNZGWPVLIRALKO-GOSISDBHSA-N 403.548 2.574 0 1 HFAF CCC[C@H]1CCC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C1 49035325 QERFVSMMOJIQCG-LBPRGKRZSA-N 400.435 2.825 0 1 HFAF NC(=O)c1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 71329994 YYTFXJCOIXEZTE-UHFFFAOYSA-N 409.877 2.791 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(C)cc4)cc3)[C@@H]2C1 95866101 HKFCWGCWKVJALL-QZNHQXDQSA-N 407.514 2.753 0 1 HFAF COC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1 95869461 PYUVZHCQJVWTRQ-VXSCBNMQSA-N 412.530 2.742 0 1 HFAF COc1ccc(NC(=O)N[C@H]2CC[C@H](CC(=O)NC3CCCCC3)O[C@H]2CO)cc1 95903972 MKYNMSIXUUXHSG-AABGKKOBSA-N 419.522 2.564 0 1 HFAF COc1c2c(cc(CO)c1-c1c(C[C@H](C)[C@H](C)O)cc3c(c1OC)OCO3)OCO2 207634223 ABLNOANORIMBSF-RYUDHWBXSA-N 418.442 2.880 0 1 HFAF Cc1ncc([C@H](CNC(=O)[C@@H]2CCc3ncsc32)N2CCC(F)(F)CC2)cn1 223942692 OLOYSGAAYHMWMM-ZBFHGGJFSA-N 407.490 2.860 0 1 HFAF CC[C@H]1CN2CC[C@@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 238778020 GOOQGTUGASFJCR-CDLFDAGZSA-N 414.502 2.709 0 1 HFAF COC(=O)c1cc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2cn1 587000076 LJXJCNIRIDGEJY-UHFFFAOYSA-N 416.187 2.986 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c12 587118760 OMSVZCLSBZYGHA-UHFFFAOYSA-N 413.425 2.954 0 1 HFAF COc1cc2c3c(c1)O[C@]1(C[C@H]4COC[C@@H](C1)N4C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587445781 YDAMEEBIZVVWFQ-NAYXTTFHSA-N 401.459 2.980 0 1 HFAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c(Cl)cc1OCC(=O)O 962899925 OWVNYUOFFXZSLD-KBXCAEBGSA-N 409.797 2.639 0 1 HFAF CCOC(=O)c1cc([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)[nH]n1 963171765 KCHHRAITCDNNBR-OCCSQVGLSA-N 417.771 2.947 0 1 HFAF C[C@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N(C)S(C)(=O)=O)cc1 1857547726 VANORUOCOZTLIL-HNNXBMFYSA-N 412.515 2.974 0 1 HFAF CSc1nc(Br)c[nH]c1=NS(=O)(=O)c1ccc(Cl)s1 1857629529 OQEHCPBRUSXBPF-UHFFFAOYSA-N 400.732 2.899 0 1 HFAF CCO[C@@]12C[C@H]3[C@@H](CC[C@H]4[C@]5(C(=O)OC)CCC[C@@]34[C@H](O)OC5)[C@@H](C)C1=CC(=O)O2 1857743416 YYHHIADJWFSLJF-OPLCPCTQSA-N 420.502 2.563 0 1 HFAF COc1cc(C=CCOC(=O)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 2356689811 ZPJUGZJBVBQASU-UHFFFAOYSA-N 400.383 2.960 0 1 HFAF CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)[C@@H](C)C(=O)Nc1ccc(C)cc1 2615956 AOSNIZWWQDOIOF-INIZCTEOSA-N 417.531 2.735 0 3 HFAF COc1cccc(Nc2c(C(N)=O)cnc3ccc(C(=O)N4CCOCC4)cc23)c1 13981032 CBOPJZCXVJDLEN-UHFFFAOYSA-N 406.442 2.558 0 1 HFAF COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C=O)c2O)c(C)c1O 14651152 TZUKIKOHNDDFPS-UHFFFAOYSA-N 416.382 2.668 0 1 HFAF biogenic C[C@@H](CNS(C)(=O)=O)c1ccc(-c2ccc([C@@H](C)CNS(C)(=O)=O)cc2)cc1 24962151 ZESUARCHWPARIF-HOTGVXAUSA-N 424.588 2.659 0 1 HFAF in-vivo Cc1cccc(C(=O)N[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1 40895951 DODDTHJKIFEUFE-IBGZPJMESA-N 406.530 2.542 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(N2CCCC2)cc1 43024485 OHACLZLYNQQBPW-GOSISDBHSA-N 405.498 2.843 0 1 HFAF O=C(Nc1ccccc1)N1CC[C@@]2(OCCN2S(=O)(=O)c2ccccc2)[C@@H](F)C1 73385895 JSJWQXSSQJPVPR-AZUAARDMSA-N 419.478 2.680 0 1 HFAF COC1=C(c2ccc(F)cc2)C(=O)O[C@H]1[C@H](O)c1ccc(N2CCOCC2)c(F)c1 95594951 KSBTYSDCRRYFJU-CTNGQTDRSA-N 417.408 2.818 0 1 HFAF COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3C)c(=O)[nH]2)cc1 95921160 VHGPQZWYIWLLDA-AWEZNQCLSA-N 418.457 2.865 0 1 HFAF in-vitro CCCCN1C(=O)C[S@@](=O)[C@H]1c1ccc(OCCN(C)c2ccccn2)cc1 96906208 SESCKDDVRGQGAD-KMRXNPHXSA-N 401.532 2.986 0 1 HFAF CN1[C@@H]2CC[C@@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)CC2 100953118 LMNGIIWVVVHYNX-DGCLKSJQSA-N 403.429 2.986 0 1 HFAF Cc1nc(C(=O)Nc2cc(Br)cc([C@]3(C)COCC(N)=N3)c2)c(C)o1 113658708 DRANMFPDZPCGCI-KRWDZBQOSA-N 407.268 2.909 0 1 HFAF Cc1cc(C(=O)N2CC(C(=O)N(C)C)C2)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 116909362 XJVWAJQBJWALFZ-NRFANRHFSA-N 418.415 2.934 0 1 HFAF Cc1cc(COc2ccc(C(=O)NCc3[nH]c(=O)[nH]c3O)cc2)c2ccccc2n1 169719801 IVZMSBSDNWQIPA-UHFFFAOYSA-N 404.426 2.774 0 1 HFAF Cn1cnc2ccc(-c3cncc(NC[C@H](O)CN4CCc5ccccc5C4)n3)cc21 218392684 HKUKFLSQEZKUEL-FQEVSTJZSA-N 414.513 2.861 0 1 HFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)c3cc(N)ncn3)cc2F)cn1 224801856 LVSNHISDCIXHOW-UHFFFAOYSA-N 422.445 2.737 0 1 HFAF Cc1ccc(OC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2nccn2)nc1 473162668 HDQFUKBINSUMPG-YQVWRLOYSA-N 404.474 2.746 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(OC(F)(F)F)cc2[nH]1 586930514 QYLNNYCOGUDIIM-UHFFFAOYSA-N 401.366 2.996 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(CCO)cc2[nH]1 586947200 YLRBRXWBYHTGIF-MRXNPFEDSA-N 415.515 2.530 0 1 HFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 586958368 JDMFHURITFQMBC-OAHLLOKOSA-N 401.366 2.930 0 1 HFAF O=S(=O)(c1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1)N1CCOCC1 587085762 GKFSQRRFGVQZHD-UHFFFAOYSA-N 418.906 2.712 0 1 HFAF COC(=O)c1cc2[nH]c(CCN(CCC(=O)O)Cc3ccccc3)nc2cc1OC 587193799 QYCWPGJJONJMIW-UHFFFAOYSA-N 411.458 2.878 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2c(Br)cc(C(=O)O)cc21 587372676 QPBDAMYROGXPCX-SFHVURJKSA-N 417.215 2.851 0 1 HFAF COc1cc2c3c(c1)OC1(CC4(CN(S(=O)(=O)c5ccccc5)C4)C1)[C@@H](C2)C3=O 587451405 XWTWLGFCBCBCBV-KRWDZBQOSA-N 411.479 2.666 0 1 HFAF CCCCN(C(=O)/C=C/c1ccc(C)cc1C)[C@@H]1C(=O)NC(=O)N(CCC)[C@@H]1N 618015847 DJZFKVLAHYNNRF-FWEDTRJPSA-N 400.523 2.561 0 1 HFAF O=C(O)CN1CCC(CNC(=O)c2n[nH]c3ccc(-c4ccccc4F)cc23)CC1 653754340 SRODKRPXWAFBEP-UHFFFAOYSA-N 410.449 2.895 0 1 HFAF Nc1ncc([C@H]2CCOC2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1 1772571414 NNJVQVNAIFZJPS-AZUAARDMSA-N 404.470 2.693 0 1 HFAF CNC(=O)c1ccc(Nc2cc(Nc3ccc(F)cn3)ncc2C(=O)NC)c(OC)c1 1857590607 JIWRQUFLHUPUNO-UHFFFAOYSA-N 424.436 2.831 0 1 HFAF C[C@@H]1O[C@H](OCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@H]1O 2356344635 CQOIGQHIJMHXGX-RFBJODPTSA-N 404.544 2.986 0 1 HFAF CC=CC=CC(=O)O[C@@H]1CCC=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](CCC)OC1=O 2356723096 YIEDBQBSGKLDQQ-HUUJSLGLSA-N 422.474 2.956 0 1 HFAF Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NC[C@@H]4CCCO4)c(=O)n(C)c32)cc1 15936566 BJJKIOQCAPVCHK-IBGZPJMESA-N 422.529 2.877 0 3 HFAF COc1cccc(N2CCN([C@@H](c3ccccn3)c3nnnn3C(C)(C)C)CC2)c1 26438893 HNRVQTZYOMPWTG-FQEVSTJZSA-N 407.522 2.743 0 3 HFAF CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCc1ccc(C)o1 203472656 KHXLYTDHNXVSOE-VGOFRKELSA-N 400.475 2.834 0 3 HFAF CCC(C)(C)C(=O)C(=O)N1CCC[C@@H]1C(=O)OCCCc1ccc2c(c1)OCO2 27555929 JFSKMFUZQHKBNN-MRXNPFEDSA-N 403.475 2.887 0 1 HFAF CC(C)n1c(=O)n(Cc2nc3ccccc3n2CCc2nnn[nH]2)c2ccccc21 28570560 AZLAPGYWIDCGTI-UHFFFAOYSA-N 402.462 2.538 0 1 HFAF O=S1(=O)CCC[C@H]2Nc3ccnn3[C@@H](c3ccc(F)c(Br)c3)[C@H]21 29309786 LDODHLJYKDEZAM-SNPRPXQTSA-N 400.273 2.745 0 1 HFAF COc1ccc2c(c1OP(=O)(O)O)COCc1cc(OC)c(OC)c(OC)c1-2 43197151 RNRSBXPQKSZDGU-UHFFFAOYSA-N 412.331 2.890 0 1 HFAF CC(=O)NCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccccc2)n1 82133551 FBNNSZPNBVJCPN-UHFFFAOYSA-N 421.476 2.803 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95797670 AOKGSURHFATOCD-LNLFQRSKSA-N 421.335 2.527 0 1 HFAF COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1 95899355 FJDNYMFDFWHZHG-ICSUOEFDSA-N 418.490 2.698 0 1 HFAF O=C(c1ccccc1-c1nnc[nH]1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@H]2C1 116827891 NUQBMXJKPBZEMD-HOTGVXAUSA-N 411.469 2.623 0 1 HFAF C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C=C(CF)OC(N)=N1 147603578 RIZAKNLPEQHQEV-SFHVURJKSA-N 407.352 2.587 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Cl)c(C)c3[nH]2)[C@@H](C)O)cc1 586936763 KFJQOSLQZNFTCJ-DIFFPNOSSA-N 409.895 2.934 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587041642 OKOCLKMRJQEUGY-QZTJIDSGSA-N 402.545 2.760 0 1 HFAF O=C(O)c1ccc2c(c1)NC(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596765 RTWMXCIFVSWXIZ-JTSKRJEESA-N 403.346 2.900 0 1 HFAF Cc1[nH]c2c(C)cc(Cl)cc2c1CCCN1C(=O)[C@H]2[C@@H](N=CN2C)N(C)C1=O 587626798 IBBFCSPVFMQNGA-MSOLQXFVSA-N 401.898 2.933 0 1 HFAF O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1336820 RPHGYWWGMMFYIZ-UHFFFAOYSA-N 405.447 2.881 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)C1CCCCC1 61930734 QPBROETVCXLLET-INIZCTEOSA-N 404.941 2.778 0 3 HFAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 95569372 VYJSTDUEMULSPV-RMXWXBJUSA-N 407.470 2.728 0 3 HFAF CC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 765337 GZIHXUJPVPVEIG-LJQANCHMSA-N 415.534 2.852 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCOCCO 4206646 MLPJSTCUXSHLLD-ICSRJNTNSA-N 418.877 2.566 0 1 HFAF COc1ccc(CCNC(=O)c2cccn3c(=O)c4sccc4nc23)cc1OC 4877597 UFTJZTAYPJYOJZ-UHFFFAOYSA-N 409.467 2.899 0 1 HFAF COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@H]3COC[C@@H]23)OCO4)cc(OC)c1OC 17288554 FWDFUPDYYVFPPF-UFNANVBGSA-N 400.427 2.883 0 1 HFAF COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCCCC1 28014286 ROOWHSFOTDLUHP-UHFFFAOYSA-N 401.511 2.504 0 1 HFAF COc1cc2nc(N3CCc4ncccc4C3)nc(N)c2c(-c2ncccn2)c1OC 29042337 UTOWYSASYDVMCN-UHFFFAOYSA-N 415.457 2.644 0 1 HFAF CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OC(=S)c2ccccc2)[C@@H]1O 31905984 LSOPCVDIXDXVAS-SIRBJWHBSA-N 402.468 2.594 0 1 HFAF COC(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C 40423032 UNCFZSKBUGYPEQ-QMMMGPOBSA-N 400.865 2.724 0 1 HFAF Cn1cc(Br)c(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)n1 58568488 PXRJQDMVHMRAGC-UHFFFAOYSA-N 411.731 2.837 0 1 HFAF COc1cccc(CNC(=O)CN(C)C(=O)c2coc(-c3cccs3)n2)c1OC 82085658 HWUQAZYYKRQWMH-UHFFFAOYSA-N 415.471 2.809 0 1 HFAF C[C@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)OCC1(F)F 95604776 ZGKZXHJOPQGOHJ-OAHLLOKOSA-N 403.311 2.865 0 1 HFAF COc1cnc2c(C(=O)Nc3cc(Cl)ccc3N3CCC(CO)CC3)cnn2c1 113650738 UQOHPUUHINBJHK-UHFFFAOYSA-N 415.881 2.852 0 1 HFAF Cc1onc2c1C[C@@]1(CC2)Cc2ccc(-c3cccnc3)cc2[C@]12N=C(N)N(C)C2=O 201242653 MLXKOVMODIDRIB-DNQXCXABSA-N 413.481 2.758 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnc(OC)nc3)c2cn1)c1ccccc1 261082584 BYOIZYOYFJKKDU-QGZVFWFLSA-N 419.445 2.933 0 1 HFAF CN1CCC[C@@H]1COC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 299880365 MECQFCSTPKQXSF-LSDHHAIUSA-N 403.504 2.893 0 1 HFAF O=C(c1ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c2c1)N1CCN(CCO)CC1 587151141 QLAIEWCTDHOWPZ-UTCJRWHESA-N 412.440 2.762 0 1 HFAF COC(=O)c1cc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2cn1 587185867 OPKYHXLWULQNHD-NSHDSACASA-N 422.226 2.592 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCc2nnc(C)n2C1 587869679 MQTYLXNMTOHTNT-GFCCVEGCSA-N 406.368 2.775 0 1 HFAF Cc1cc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)nc(N2CCNCC2)n1 653912092 BCOKULDLKWTUGL-UHFFFAOYSA-N 423.952 2.723 0 1 HFAF CN1C(=O)C[C@@H]2CN[C@](C)([C@H]3C(=O)c4cccc5c4N(CCC5)C3=O)c3cccc1c32 963015468 BHSWUVZHUFYQFQ-WJGUHTKASA-N 415.493 2.747 0 1 HFAF O=C(Nc1cc2[nH]nc(OCC(F)F)c2cn1)N[C@@H](c1ccccc1)C1(O)CC1 1772642597 IPLXFAMLZKIWRP-INIZCTEOSA-N 403.389 2.990 0 1 HFAF O=C(O)c1cn(C2CC2)c2c(cc(F)c3nn(CN4CCCCC4)c(=S)n32)c1=O 1857562785 DIOYAUQOAARSTD-UHFFFAOYSA-N 417.466 2.796 0 1 HFAF CCOC(=O)C1=CN(C(=O)c2cnccn2)C=C(C(=O)OCC)C1c1ccccc1 1857581627 VMSMCKQSUZIPQE-UHFFFAOYSA-N 407.426 2.610 0 1 HFAF Cc1c(C(=O)N2C[C@H]3CC[C@H]2c2ccccc23)cnn1-c1nc(=O)c2cccn2[nH]1 1857606539 OBHYBXXNOJTESD-KDOFPFPSSA-N 400.442 2.591 0 1 HFAF Nc1c(O)nc(=O)n(-c2ccccc2)c1C(=O)N[C@H]1CC[C@@H](c2ccccc2)CC1 1857616413 OZJCVDROTRKHCV-CALCHBBNSA-N 404.470 2.977 0 1 HFAF CC=C(C)C(=O)O[C@]1(C)C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](OC(C)=O)[C@@]3(C)CC[C@H]21 2356558126 MYEVPMCNZMWCHL-CPCXEEMTSA-N 406.475 2.609 0 1 HFAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@@H](c1cccs1)N(C)C2=O 4079315 VMBDWBDYZDWTQT-RTBURBONSA-N 416.499 2.535 0 3 HFAF OC[C@@H]1CN(Cc2cccs2)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1 61908694 QWKJURDKLQWWSB-DOTOQJQBSA-N 414.535 2.634 0 3 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3CCC(=O)N23)OCO4)cc(OC)c1OC 6005633 JMFYERZFZOBXHV-XMDBHEJHSA-N 413.426 2.569 0 1 HFAF Cc1noc(C)c1CCC(=O)N1CCC[C@H](CNS(=O)(=O)c2cccs2)C1 12299204 FYWCLVCMYOYVOW-OAHLLOKOSA-N 411.549 2.503 0 1 HFAF O=C(Cn1ccnc1)Nc1ccc(Cc2ccc(NC(=O)Cn3ccnc3)cc2)cc1 66079417 PTGFWQRQQNZKIC-UHFFFAOYSA-N 414.469 2.948 0 1 HFAF CC1(C)Oc2cc(O)ccc2[C@H]2C1=CCn1c(=O)n(-c3ccccc3Cl)c(=O)n12 72108141 NRIWNEQWWPVDPF-SFHVURJKSA-N 411.845 2.860 0 1 HFAF CCS(=O)(=O)c1ccc2[nH]c(N3CCO[C@@H](c4ccc(OC)cc4)C3)nc2c1 95575607 CGHSLKDGCJGJRD-LJQANCHMSA-N 401.488 2.943 0 1 HFAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(Cc5cncnc5)C[C@@H]3N4)cc2)c1 100101372 YJOAPTAFUXROPK-UBRQYEGLSA-N 413.525 2.785 0 1 HFAF OCC(CO)n1cc(-c2cc(F)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 116910668 NNLBXZQNKIZGOG-IBGZPJMESA-N 408.351 2.994 0 1 HFAF O=C(c1nc2ccccc2[nH]1)N1CCC(c2nccnc2N2CCC(CO)CC2)CC1 140155577 AJCJTSNZKMXDFU-UHFFFAOYSA-N 420.517 2.581 0 1 HFAF CCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1ccccc1-n1nccn1 143674987 WNLPXECFJHLAQT-UHFFFAOYSA-N 405.437 2.827 0 1 HFAF COc1ccc(S(=O)(=O)N2C(=O)NC3(C2=O)c2ccccc2-c2ccccc23)cc1 299850161 AYFJQHIOIIQDOY-UHFFFAOYSA-N 420.446 2.860 0 1 HFAF COc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)n3)c3ccccc32)cc1OC 299851745 JFURBRQFLBHXOV-UHFFFAOYSA-N 410.455 2.935 0 1 HFAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(-n4cnnn4)cc3[nH]2)cc1 587039651 HINFNPBPXVOJIK-SFHVURJKSA-N 421.486 2.825 0 1 HFAF COC(=O)C[C@@]1(C(OC)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351479 UVLRFWUFIQSUFM-GHTZIAJQSA-N 404.390 2.811 0 1 HFAF O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1O 653737651 ORKWHMREWDJSCF-UHFFFAOYSA-N 412.467 2.755 0 1 HFAF Cc1ccc([C@]2(CC(=O)C(=O)O)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962966330 LWKWZUVCCUIOTD-VLIAUNLRSA-N 423.799 2.813 0 1 HFAF CC[C@@]1(c2nc(C)c(S(N)(=O)=O)s2)NCCc2c(OC)ccc(Cl)c21 963272315 ZPJAWNLVZQFJAU-MRXNPFEDSA-N 401.941 2.560 0 1 HFAF CO[C@H]1O[C@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]45O)[C@]31C[C@@H]2O 2356440719 NMGALPFPYHFHIG-AGJBKKMRSA-N 418.530 2.566 0 1 HFAF CO[C@@H]1O[C@@H]2C[C@@]13[C@@H](CC[C@@H]1[C@@H]3CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@@]13O)C[C@H]2O 2356508763 PSDNXUAVCZUOAL-DNYHFALASA-N 418.530 2.566 0 1 HFAF Cn1c(=O)cc(SCC(=O)N2CCC3(CC2)OCCO3)c2ccc(Cl)cc21 4034601 TXEYQNNFSKRBJV-UHFFFAOYSA-N 408.907 2.650 0 3 HFAF Cn1cccc1C(=O)N[C@@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2C1 25184887 VFBVZOXEAVHPTK-BDJLRTHQSA-N 404.829 2.547 0 1 HFAF biogenic N[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)CC[C@@H]1c1cc(F)c(F)cc1F 28707351 NNEHNZNUVGCWBS-OQPBUACISA-N 416.329 2.882 0 1 HFAF C[C@H](NC(=O)c1cn(CCN2CCOCC2)c2ccccc2c1=O)c1ccccc1 28864416 KGAMBNCZDYGQDK-SFHVURJKSA-N 405.498 2.825 0 1 HFAF C[C@H]([C@@H](O)c1ccc2c(c1)OCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1 28952075 KMTMWUFYNBUHOB-SPLOXXLWSA-N 400.450 2.562 0 1 HFAF CC(C)S(=O)(=O)N[C@H]1CCc2cc(Cn3cc(CO)c(C(F)(F)F)n3)ccc21 66258699 SIOUGTHDMKIULS-INIZCTEOSA-N 417.453 2.758 0 1 HFAF CC(C)N1CNc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21 70719213 NYTBCHQUMXEZBK-UHFFFAOYSA-N 406.918 2.653 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795774 HLZWKGXVCVSAJO-FIXSFTCYSA-N 419.525 2.826 0 1 HFAF CCN(CC)c1cc(-c2cnc(NC(=O)N3CCC[C@@]3(C)C(N)=O)s2)ccn1 98194485 XJRICBRXVGAFGG-IBGZPJMESA-N 402.524 2.923 0 1 HFAF O=C(O)Cn1cc(-c2ccc3c(c2)[C@](O)(C(F)(F)F)c2cccc(CO)c2-3)cn1 144908522 ZQJHZJUNQACNCK-IBGZPJMESA-N 404.344 2.906 0 1 HFAF CC(C)C(=O)O[C@H]1CCC[C@@H]1n1c(=O)cc(O)n(CCc2cccc(Cl)c2)c1=O 169729798 QTQJIGOTGPGTFB-IRXDYDNUSA-N 420.893 2.905 0 1 HFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2[Si](C)(C)C 195303238 VAYFWZSUFTYDBZ-QHCPKHFHSA-N 420.541 2.625 0 1 HFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1COc2ccccc21 209411283 RUWDHHHGUQTMCL-OALUTQOASA-N 413.905 2.582 0 1 HFAF CCOC(=O)CCc1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2 209544266 VOXUFZBUCBCHDB-UHFFFAOYSA-N 413.473 2.782 0 1 HFAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(N)(=O)=O)CC3)cc12 226070749 XFUXKSYIUVHEHS-UHFFFAOYSA-N 402.451 2.670 0 1 HFAF Cc1ccc(-c2csc(N3C[C@H](O)C[C@H]3C(=O)NC[C@H]3CCCO3)n2)cc1C 299884095 SMPKITOAIPOGJV-LMMKCTJWSA-N 401.532 2.662 0 1 HFAF NCCCCN(C[C@H]1CNCCN1C(=O)c1ccccc1)[C@H]1CCCc2cccnc21 473165476 CNCLUPNUZUNHCA-PKTZIBPZSA-N 421.589 2.614 0 1 HFAF COC(=O)C(=O)C[C@]1(c2ccncc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587779828 WNLHRADGVITDIS-NSPYISDASA-N 421.266 2.893 0 1 HFAF Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCNCC5)cc34)cc2)cn1 653737659 QZIQKCPFANRCTO-UHFFFAOYSA-N 400.486 2.600 0 1 HFAF Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(N3CCC[C@H](CO)C3)nc21 653795776 GHPBSRHBIVNNEC-LBPRGKRZSA-N 402.401 2.608 0 1 HFAF COc1ccc(CCC(C)(C)NC[C@@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 1911578297 MJZPBLYPXPFLJS-LJQANCHMSA-N 400.475 2.766 0 1 HFAF COC(=O)C(C)=CC=C[C@]1(C)OC(=O)[C@@]23C=C[C@@](C)(O)CC[C@@]2(OC(C)=O)[C@H]1CC3 2356459726 WYIMJLOGLKUJNQ-LQLJJDJVSA-N 418.486 2.777 0 1 HFAF COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1Cc2c(cc3c(c2OC)OCO3)CN1C 2356460934 PLPRGLOFPNJOTN-KDOFPFPSSA-N 413.426 2.709 0 1 HFAF C[C@@H]1CCCC=C[C@H]2O[C@@H](CC=CC=C[C@H](O)CC=CC=CC(=O)O1)C[C@H](O)[C@H]2O 2356584399 CTOADWSMRKKIPA-HFAAFMBOSA-N 418.530 2.903 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CCOCC1 769706 NJINPHXWSPVELB-UNMCSNQZSA-N 409.486 2.712 0 1 HFAF Nc1c(C(=O)NC[C@@H]2CCCO2)sc2ccc(S(=O)(=O)N3CCCCC3)cc12 3048580 GLGUKYJBTJQAIF-ZDUSSCGKSA-N 423.560 2.567 0 1 HFAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCO)cc1 4081086 OSIYHLVXLKYOBU-IEBWSBKVSA-N 405.857 2.745 0 1 HFAF c1cncc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 22939191 JSDUPXJQSFFBCV-UHFFFAOYSA-N 401.518 2.894 0 1 HFAF CCN1C(=O)c2c(nc(N(C)C)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12 28756898 BJDRQJKQUXIGNW-SJORKVTESA-N 408.506 2.579 0 1 HFAF O=C1[C@@H]2CCCN2C(=O)N1CCCCNCCOc1cccc(Br)c1 38268498 MGRSDXACHNAUOA-INIZCTEOSA-N 410.312 2.624 0 1 HFAF CC(=O)O[C@]1(C(=O)O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 40684670 CMOYCXHQVNWCLN-MNQFBYRGSA-N 420.477 2.990 0 1 HFAF COc1cc(NC2=NS(=O)(=O)c3cc(Cl)ccc3N2C)cc(OC)c1OC 45226834 NKUBIENATUGXPS-UHFFFAOYSA-N 411.867 2.972 0 1 HFAF COC1=C(c2ccc(C)cc2)C(=O)O[C@@H]1[C@@H](O)c1ccc(N2CCOCC2)c(F)c1 95595338 KNYCVSBYWCZZDH-RBBKRZOGSA-N 413.445 2.987 0 1 HFAF COc1cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC 95597144 XRYSLRVAASHFKZ-UHFFFAOYSA-N 408.454 2.768 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(CC2CC2)C[C@@H]1C 95689686 YNEIZQUEDXPWMX-WJONJSRFSA-N 417.550 2.861 0 1 HFAF CCCCNC(=O)N1CCC(c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)CC1 96283720 PBSFLVZPWQRLGQ-UHFFFAOYSA-N 419.551 2.517 0 1 HFAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2S[C@@H](C)C4)C1 169346796 TWZCLORSRXCLRX-NWDGAFQWSA-N 405.495 2.769 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)NCc2ccccn2)c1 169689076 OFIVDMDFRYKPSW-REABXYAWSA-N 407.470 2.792 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1 586931855 MPRLNOCAEZHWRX-UHFFFAOYSA-N 415.450 2.717 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@@H](C)C(=O)O)N[C@H](C)Cc1ccc(F)c(Br)c12 587760057 NUVUBXCCAOUQPC-CINLLBHHSA-N 411.271 2.927 0 1 HFAF CO/C(O)=C1/C(C)=Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(Br)c1 621471987 YIXHFNOWDBBABE-IGWPVBGESA-N 420.263 2.500 0 1 HFAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356300742 OHYHXRNLLXZQBU-XUVXKRRUSA-N 415.534 2.924 0 1 HFAF CC[C@@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@@]13O 2356336721 QQZUFGGTELUCTG-GSDGSMBQSA-N 423.550 2.638 0 1 HFAF COC1=CC[C@H]([C@H](C)C=C(C)C=CC=CC(=O)N[C@@H](C(N)=O)C(C)(C)C)OC1=O 2356535205 PUSUAJAHSRMNTN-MDZRGWNJSA-N 404.507 2.543 0 1 HFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1 4051198 LUBMXGNXQDCUMG-RRPUWOKSSA-N 421.497 2.914 0 1 HFAF CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947829 QXFMPHYPCAIAGF-VDGAXYAQSA-N 419.447 2.701 0 1 HFAF COc1ccc(C(=O)NCCN2CCCCC2=O)cc1OC1CCN(C(C)C)CC1 14950622 LYFOEWNCEBSIHH-UHFFFAOYSA-N 417.550 2.689 0 1 HFAF COc1cc(C[C@@H]2COC[C@H]2[C@@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 15271135 COTCWLNCVLHGEY-SXGZJXTBSA-N 420.458 2.671 0 1 HFAF biogenic CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@@H](O)C[C@@H]3N)nc21 28756008 RXGQFYCBXVUJTL-ILXRZTDVSA-N 401.902 2.896 0 1 HFAF O=C(NCCCN1CCCC1)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081411 UOYYTNGIWNARTA-MRXNPFEDSA-N 416.547 2.857 0 1 HFAF O=C(C1CCCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1 95794674 LLJZRPQVTFULKA-YADHBBJMSA-N 419.525 2.843 0 1 HFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(Cc2ccccc2)C(=O)CO)c1 117295044 STDMCEZUUGMHAQ-NUNAXRQHSA-N 421.541 2.517 0 1 HFAF CCCCCc1nc(-c2ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc2)co1 299820739 CVJJGQMJFYCFTK-LJQANCHMSA-N 412.423 2.806 0 1 HFAF O=C(Nc1nc(Cc2nc3c(S)nc(S)nc3[nH]2)cs1)c1cccc(O)c1 587020087 WBFYEURNZGJKPT-UHFFFAOYSA-N 416.513 2.936 0 1 HFAF CC(C)Oc1ccc2nc(-c3nc(O)nc(O)c3I)[nH]c2c1 587181871 GKQJMZDPGTTZEF-UHFFFAOYSA-N 412.187 2.823 0 1 HFAF CC(=O)N[C@H](O)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587755061 LRYWSNBIGLNMRA-ZBJVWZGCSA-N 407.283 2.821 0 1 HFAF C[C@H]1CCCN1c1nc(-c2cnc(N)c(OC(F)F)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1 653667581 XTJLDEZGJQNOEW-UBHSHLNASA-N 418.448 2.688 0 1 HFAF C[C@@H](C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1C(=O)CC(C)(C)C1=O 653784892 MSHDPOMCFABSNE-LBPRGKRZSA-N 412.317 2.816 0 1 HFAF CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc(OC)c(OC)c1OC)CN2 5856287 FIQRBLDBAPAWTR-UHFFFAOYSA-N 401.423 2.804 0 1 HFAF NC(=O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(F)ccc21 13601409 OXBMXZLYQDVHGP-AWEZNQCLSA-N 423.213 2.869 0 1 HFAF O=C(O)CN1C(=O)c2ccccc2[C@@H](Cc2ccc(Br)cc2F)C1=O 13601449 PYOFRPKDNYUHRW-CQSZACIVSA-N 406.207 2.982 0 1 HFAF CC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)NC)CCCCC1)C(=O)O 29470487 PWXIZQFLNHSFIK-MJGOQNOKSA-N 418.534 2.920 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@]2(=O)OCc3ccccc3O2)C[C@@H]1F 40655780 RGTPCJQKGORYNJ-DDYTYSPPSA-N 421.325 2.768 0 1 HFAF CC[C@H](C)CNC(=O)c1cncc(-c2ccc(CNC[C@H]3CNCCCO3)cc2)c1 45337321 GTLMNTYJZMMITI-FDDCHVKYSA-N 410.562 2.993 0 1 HFAF COc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@H](C)CN3)cc1 82211442 GMAHFEBVXFUDBQ-CQSZACIVSA-N 410.449 2.805 0 1 HFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95701480 GXGOFMFIUNYHNH-LLGFUMIMSA-N 422.591 2.974 0 1 HFAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4ccc(OC)cc4)C[C@@H]23)cc1 95866345 KKMPSIUXWNLWCE-ACFQDFHCSA-N 421.497 2.931 0 1 HFAF C[C@H](NC(=O)[C@@H](N)[C@H]1CCCN1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167884 UQKLCBITTNCWHH-LZQZEXGQSA-N 403.419 2.879 0 1 HFAF O=C1[C@H]2CCCN2C(=O)N1CCCCNCCOc1ccc(Br)cc1 96933087 MJZCPOLUOAVBFC-MRXNPFEDSA-N 410.312 2.624 0 1 HFAF C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCO1 101288984 SUEVIEXTDWFJFM-VIFPVBQESA-N 403.435 2.526 0 1 HFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)/C=C/c1ccc(C(F)(F)F)cc1 143701235 WHLZXLDTKDAPOF-MDZDMXLPSA-N 406.407 2.765 0 1 HFAF CNC(=O)[C@@H]1CCN(C(=O)c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)C1 144757316 MEFHTLOKAFQSJM-ZUOKHONESA-N 404.388 2.673 0 1 HFAF Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)(C)CO)c2n1 145604101 BHSFBZWVKDKDEJ-UHFFFAOYSA-N 414.941 2.934 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-c4ncccn4)C[C@H]3C2)n1 167113254 YIGIGNJWQQZSMK-CALCHBBNSA-N 418.476 2.898 0 1 HFAF Cc1cc(C(=O)N2CCC3(CC2)Cc2cnn(C(C)C)c2C(=O)N3)cc2cn[nH]c12 167318168 BVCACBTXXMTIIR-UHFFFAOYSA-N 406.490 2.610 0 1 HFAF Cn1c(N2CCN[C@H](c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncn2)cc1=O 200684745 VSFMADRHPOWOQZ-KRWDZBQOSA-N 417.300 2.695 0 1 HFAF CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(CO)nc12 299851183 AVLWPJPOFCYXDB-UHFFFAOYSA-N 414.481 2.956 0 1 HFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(=O)O)cc4[nH]3)c2)o1 586923539 PENWBZDCFKNWDW-UHFFFAOYSA-N 412.427 2.847 0 1 HFAF O=S(=O)(NCc1nc2ccc(Br)cc2[nH]1)c1ccc2c(c1)OCCO2 586942704 ZQTIAMMMDMJPKB-UHFFFAOYSA-N 424.276 2.575 0 1 HFAF CC(C)(C)OC(=O)N(Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C[C@H]1CCCO1 587197133 JOPZQTCMNCNMHE-GFCCVEGCSA-N 411.480 2.726 0 1 HFAF NCCOCCOCCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587246498 RMIKKLFRSWWBIC-UHFFFAOYSA-N 412.206 2.758 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CC(=O)O)c1ccccc12 587769000 LQQIPAMCHUGWNO-GIGQVBGESA-N 419.250 2.797 0 1 HFAF COc1cc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2N)cc(OC)c1OC 653859547 ARJMRYFYFIVTGP-UHFFFAOYSA-N 418.450 2.799 0 1 HFAF CN(C)Cc1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)nc2)cc1 1857552021 OTPCXCYKMKECKT-MSOLQXFVSA-N 406.452 2.781 0 1 HFAF COc1ccccc1CN1C[C@H](C(=O)N(C)C[C@H]2CCCN3CCCC[C@@H]23)CC1=O 2356762013 ROLNIKUSFKSQFW-NRSPTQNISA-N 413.562 2.767 0 1 HFAF CC(C)n1c(C=C[C@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c1=CCCC=2 2356853626 RIAOOHISAJGVSV-RBUKOAKNSA-N 413.489 2.830 0 1 HFAF CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C(C)(C)C 4161212 BDELSPDMKIYLKW-MRXNPFEDSA-N 416.526 2.706 0 3 HFAF CCCCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131403 MWWCQQFVBFOVTL-GOSISDBHSA-N 404.536 2.639 0 3 HFAF COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)c1 3235653 DHBUZWRPXPCOIB-GUTXKFCHSA-N 403.431 2.568 0 1 HFAF C[C@@H]1CN(c2cccc3c2OCCO3)C[C@@H](C)N1CCNC(=O)c1ccc(F)cc1 13760900 BRMLYAYOHYSGPN-IAGOWNOFSA-N 413.493 2.926 0 1 HFAF O=C(O)COc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 28707105 ZOFFAGHBGPHINF-UHFFFAOYSA-N 406.398 2.738 0 1 HFAF NCCCCCC(=O)N[C@H]1Cc2ccccc2[C@@H]1Cc1ccc2c(c1C(=O)O)OCO2 95920905 SSXWUTMSZZTPIE-OALUTQOASA-N 424.497 3.000 0 1 HFAF in-vitro CN(C)CCCN1C(=O)C(=O)[C@@H](C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 110928153 PCDGLMUISJASFP-UXHICEINSA-N 405.454 2.731 0 1 HFAF Cc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3OC[C@H](C)F)c12 118816165 HEGJSRCAITTZFN-JTQLQIEISA-N 405.455 2.597 0 1 HFAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(O[C@@H]2C[C@@H]3CC[C@H]2C3)cc1F 216250492 XWMOPWDZBVCRMO-UVBSCNOISA-N 408.495 2.951 0 1 HFAF O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OC[C@H]2C[C@@H]3C[C@@H]3C2)cc1F 261093188 DWDKHLLQQPTRGJ-ZSBIGDGJSA-N 402.875 2.584 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2c1 587174535 KITHELVHCZZFDM-OAHLLOKOSA-N 401.467 2.676 0 1 HFAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587193765 GWYJCZQMCCIWSX-SFHVURJKSA-N 417.554 2.913 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1C=C(C(=O)OCC)C(=N)N(C)C1=O)CC2=O 587475408 LOPAFHOQURGTBG-OYHNWAKOSA-N 414.458 2.624 0 1 HFAF CCOc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1 1857583009 ZOQIOCFFALHCFU-IGLWBYBESA-N 420.889 2.514 0 1 HFAF CCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccccc3)C(=O)N12 1857611450 DPOYYBSCWTYOOS-YLJYHZDGSA-N 402.516 2.636 0 1 HFAF COC(C=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12)OC 2356454340 IHLICQZFMFYTOA-SAVREHANSA-N 420.502 2.690 0 1 HFAF C[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)N[C@H]3CCCC[C@H]3C)cc2NC1=O 6893529 TZVKZIGQSJUKFM-IPYPFGDCSA-N 410.561 2.978 0 3 HFAF COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1 36384320 UYEXDWQDMHWJTF-SCLBCKFNSA-N 406.429 2.705 0 3 HFAF O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21)N1CCCCCC1 2466717 HTWASWVMWANQDZ-UHFFFAOYSA-N 401.463 2.756 0 1 HFAF CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCO1 13489664 JASMTTLIMCQUTI-ZWKOTPCHSA-N 404.580 2.565 0 1 HFAF COc1cc2c(c(CC=C(C)C)c1O)O[C@@H]1Oc3cc(O)cc(O)c3C(=O)[C@@]21O 14658556 YYJMHKGPLXBIAH-SFTDATJTSA-N 400.383 2.502 0 1 HFAF biogenic C[C@@H](OC(=O)CCCC(=O)O)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 29546811 PUQVDXJCBVMTNB-OAHLLOKOSA-N 410.426 2.626 0 1 HFAF COc1ccc(Sc2cc([C@@H]3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45290605 YBYASAOVMRDJJK-GFEQUFNTSA-N 412.891 2.626 0 1 HFAF COc1cc2nc(N3CCN(C)CC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82127662 LGJFDRAYHHJTHY-UHFFFAOYSA-N 423.517 2.759 0 1 HFAF O=C(Cc1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95795766 WKNRSKCRZLYZPQ-ZEVJAHDQSA-N 416.521 2.994 0 1 HFAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)C(=O)NCC2 168709847 RMHWUWYERHWTNX-UHFFFAOYSA-N 400.438 2.589 0 1 HFAF COc1ccc(CC2CN([C@H](C)c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1 205424683 KOOOVKDNLYYFCF-OAHLLOKOSA-N 423.517 2.556 0 1 HFAF O=C(O)CCC/C=C/C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1/C=C\[C@H](O)COc1ccc(F)cc1 261087593 CVJGVCBPOYDYKS-DLIGHXENSA-N 408.466 2.681 0 1 HFAF in-vitro Cc1c(OC[C@@H](C)O)cn2ncnc(Oc3ccc4[nH]c(C(=O)O)cc4c3F)c12 299853364 JEFQSGODDXULMW-SECBINFHSA-N 400.366 2.908 0 1 HFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2cc(N3CCOCC3)ccc21 587477224 WRVXIVJIHYCJQU-QHCPKHFHSA-N 408.454 2.994 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3c2cnc(O)c3C(N)=O)N1 587744955 DQCUAPWITPUMDH-ZRNGKTOUSA-N 420.282 2.902 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@]13N[C@H](C)Cc1ccc(F)c(Br)c13)N2C 587773535 ZJPIUYDJUVPPCQ-UUHNBHSSSA-N 411.315 2.973 0 1 HFAF CN1CCc2c(Br)cccc2[C@]12CS(=O)(=O)N(C)c1ccccc12 963278839 CNJAXEAOBHPOIU-SFHVURJKSA-N 407.333 2.960 0 1 HFAF COC(=O)[C@H]1C[C@@H](CC(C)C)N(C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 1772583503 RIPZTBUHRWUHNC-YAEBDLLGSA-N 407.470 2.979 0 1 HFAF C[C@@H](C(=O)NC1CC1)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772623858 BJAILXITAMPWQJ-RDTXWAMCSA-N 413.497 2.722 0 1 HFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(F)cc2)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356352115 MVHMNMXRLRLTJO-KAOXLYBCSA-N 407.489 2.973 0 1 HFAF Cc1cccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1 36387772 VIZSKHQOAICSJX-UHFFFAOYSA-N 413.478 2.663 0 3 HFAF COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)NC(C)C)no2)cc1 61928760 DQOYFLLTPGFZAH-KRWDZBQOSA-N 407.492 2.737 0 3 HFAF O=C(c1ccccc1)N1CCC[C@H](c2nc3n(Cc4ccccc4)[nH]nc-3c(=O)n2)C1 100433335 APVWYGCGGRQLSD-SFHVURJKSA-N 414.469 2.534 0 3 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1C(=O)O[C@H](C)C(=O)c1ccccc1 25721160 NBLNBGWFTPQTBZ-UYFJIRQKSA-N 401.415 2.755 0 1 HFAF CN(Cc1nc2cccc(C(=O)N3CCNCC3)c2[nH]1)[C@H]1CCCc2cccnc21 45302790 UZYUJPSWCDMVEI-IBGZPJMESA-N 404.518 2.513 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H](C)N(C)C[C@H]1C 95679409 QIEFXUJKVQCKGY-WHSLLNHNSA-N 417.550 2.861 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccc(C)c3)cc1)[C@@H]2CO 95871638 GNKFVCUZJCYHKV-FUPPJEDESA-N 407.514 2.753 0 1 HFAF CC[C@H](CC(=O)O)n1c(=O)c2ccncc2n(Cc2cn(C)c3cccc(C)c23)c1=O 96170052 ZZTKOUUAXKROMF-MRXNPFEDSA-N 420.469 2.832 0 1 HFAF O=C(Nc1n[nH]c(-c2ccncc2)n1)[C@H](Cc1ccccc1)NCc1cncs1 96284439 PQDILOJXUBKHJG-KRWDZBQOSA-N 405.487 2.663 0 1 HFAF O=C(O)CCC/C=C/C[C@H]1[C@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccc(F)cc1 169692178 CVJGVCBPOYDYKS-GCBQQIGFSA-N 408.466 2.681 0 1 HFAF CNc1ncnn2c(CO)nc(-c3cnn(C)c3-c3ccc(C(F)(F)F)cc3)c12 169697316 MENGDPGPGCBIDQ-UHFFFAOYSA-N 403.368 2.745 0 1 HFAF CN1C(=O)N[C@H](Cc2c[nH]c3cc(Br)c(Br)cc23)C1=O 203704112 VXKJNMYGUSWTKS-LLVKDONJSA-N 401.058 2.786 0 1 HFAF CC(C)C[C@H]1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)CCO1 221599593 OQAGESCIURROBL-SFHVURJKSA-N 407.518 2.981 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1OCC(=O)NC[C@@H]1CCCO1)O2 587387932 UWYHSXQUTUGQSR-YCRPNKLZSA-N 410.470 2.958 0 1 HFAF CO[C@H]1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)C1 653676802 BIHMZTPOSJGNLH-UBHUBRDASA-N 418.448 2.546 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5ccccc5o4)C[C@@H]3C2)c1 1772583498 QQEKXEQMOMZPON-CALCHBBNSA-N 414.469 2.925 0 1 HFAF Cn1cc(-c2ccc3nc(NC(=O)c4ccnnc4)cn3n2)c(-c2ccc(F)cc2)n1 1772626224 QVAAELGSIDLPGN-UHFFFAOYSA-N 414.404 2.978 0 1 HFAF COC(=O)[C@@]12CO[C@H](O)[C@@]3(CC[C@@H]1OC(C)=O)[C@@H]1Cc4occc4[C@H](C)[C@@H]1CC[C@@H]23 2356486823 FPDAFBQOLXOEHH-DMBOIXRESA-N 418.486 2.802 0 1 HFAF COc1cc([C@@H]2Oc3c(OC)cc(C=CC(=O)O)cc3[C@H]2CO)cc(OC)c1O 2356543256 MXADFNHTWMJYES-VLIAUNLRSA-N 402.399 2.725 0 1 HFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2cccnc2)C[C@H]1C 2459333 RBNCMKWTVZRIOB-LLVKDONJSA-N 424.320 2.620 0 3 HFAF CCOc1cccc(SCc2noc(C(=O)NC[C@@H]3CCCO3)c2C(=O)O)c1 8691346 JCHUWLGGJHAWDZ-ZDUSSCGKSA-N 406.460 2.973 0 3 HFAF N[C@@H]1CC(=O)c2c(I)sc(I)c21 5842568 GVQQXGJMOHQFNH-UWTATZPHSA-N 404.998 2.544 0 1 HFAF CCCc1cc2ncnn2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 26185275 SVVWSGPACGBKOG-UHFFFAOYSA-N 412.457 2.739 0 1 HFAF CCN1CC[C@]2(CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(CC)c4c3F)C2)C1 26378142 IRJFVBUFFFHKDU-NRFANRHFSA-N 405.445 2.920 0 1 HFAF NC(=O)c1nnn(Cc2cc(F)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N 26719552 KDOCSJZSUOWSHK-UHFFFAOYSA-N 408.220 2.684 0 1 HFAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)OCO3)cc1 26961088 LTXBVACIOQGZGS-UHFFFAOYSA-N 411.361 2.934 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CC[C@@H](c3ccccc3)CN2C1 28756919 FFACKXCRRFJKIU-HZPDHXFCSA-N 400.910 2.749 0 1 HFAF COc1c(N2CC[C@@H]([C@@H](C)N)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 34946191 OEFVEGDPRVNFMP-NXEZZACHSA-N 418.494 2.973 0 1 HFAF CC1=Nc2c(c(=O)n(C)c(=O)n2C)[C@H](c2cccnc2)/C1=C(/O)OCc1ccccc1 101524914 IXMXNCMPGCUDDW-LFTLAFEGSA-N 418.453 2.703 0 1 HFAF OCC1CCN(c2nccnc2C2CN(c3ncc4cc(Cl)ccc4n3)C2)CC1 145874134 LTRAEIVHKITQPY-UHFFFAOYSA-N 410.909 2.886 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-n2cccn2)c1 205648467 NSPDBKKKFMEMRB-HXUWFJFHSA-N 414.469 2.537 0 1 HFAF COc1cccc(Nc2nccnc2NS(=O)(=O)c2cccc(C(=O)O)c2)c1 299822905 PXZBFIKFALTSFZ-UHFFFAOYSA-N 400.416 2.728 0 1 HFAF Oc1cc(O)nc(SCc2nc3cccc(I)c3[nH]2)n1 586967293 WORYDCGDFRAUKD-UHFFFAOYSA-N 400.201 2.661 0 1 HFAF CC(C)(C)OC(=O)NC1(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)CCC(=O)CC1 587233707 ALMZYAMBLLQKQJ-UHFFFAOYSA-N 409.464 2.673 0 1 HFAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@H]1O 587350552 GYBXTWPPZTZXFL-NGYIFUPDSA-N 418.376 2.912 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586902 LNRSSZDIYPKIOE-CVDCTZTESA-N 419.389 2.777 0 1 HFAF COC(=O)C[C@@]1(C(C)(OC)OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595054 MKYAEIPOFHIYAM-DYESRHJHSA-N 402.399 2.665 0 1 HFAF CCNC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 653790216 TVSSLCFRWHAQBT-INIZCTEOSA-N 424.436 2.718 0 1 HFAF COc1ccc2c(c1OC)[C@@]1(C(=O)Nc3ccc(CCC(=O)O)cc31)N(C)[C@@H](C)C2 962628302 OWVOALFDJVHLRF-NPMABZOXSA-N 410.470 2.793 0 1 HFAF CC1(O)CCN(c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)CC1 1772590863 XZEFTJASDCGSII-JOCHJYFZSA-N 421.505 2.571 0 1 HFAF CN1CCN(c2ncc(-c3ccc(Cl)c(NC(=O)c4coc(=N)[nH]4)c3)s2)CC1 1857552561 NWYOCFUYCFLADD-UHFFFAOYSA-N 418.910 2.868 0 1 HFAF O=C(O)C[C@@H](c1cccnc1)N1CCN(CCCc2ccc3c(n2)NCCC3)C1=O 1490255 ODFWEQUMDQJBJZ-IBGZPJMESA-N 409.490 2.721 0 1 HFAF CC(=O)O[C@H](c1ccc2c(c1)OCO2)[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 14646887 DZEVWDCBSHRAMT-ONGXBYRLSA-N 412.394 2.780 0 1 HFAF biogenic O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)[C@](O)(c1ccccc1)C1CCC1 22940393 KRGPOQLBUHXBHB-VWLOTQADSA-N 422.525 2.790 0 1 HFAF CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21 38331922 BTWAXUGBELJFAA-DFQSSKMNSA-N 400.519 2.697 0 1 HFAF CCN1CN(Cc2cccc(NC(=O)c3cccc(OC)c3)c2)S(=O)(=O)N1CC 45370766 FKUQQWGEHUABDV-UHFFFAOYSA-N 418.519 2.524 0 1 HFAF O=C(Nc1cnccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1 96269595 NJMCPVDHDBTTBG-UHFFFAOYSA-N 420.502 2.820 0 1 HFAF COc1cc(OC)nc(Oc2cccc(I)c2C(=O)O)n1 103188755 HMJGYTVUVRUMDD-UHFFFAOYSA-N 402.144 2.589 0 1 HFAF COc1cccc([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)[nH]c(=O)n3C)c1OC 104008559 VJJBAGZNRGBUMU-OAHLLOKOSA-N 417.421 2.640 0 1 HFAF CCCCON1C(=O)[C@@H]2CCCN2C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1 199490505 HXXWPJOSEDEKBP-KFXIKWRMSA-N 404.463 2.618 0 1 HFAF Nc1nccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587108403 LXXGFVDWZAFRHW-LBPRGKRZSA-N 411.409 3.085 0 1 HFAF C[C@@]1(c2cccc(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607866 OHIIEAQFEKVSOZ-RXVVDRJESA-N 411.435 2.917 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CNS(=O)(=O)c3ccsc32)N1 587845656 RNTNURDJRQQZTH-ANRSDYALSA-N 417.325 2.719 0 1 HFAF Oc1ncnc2c(-n3cc(CCN4CCC(Cc5cccnc5)CC4)cn3)nccc12 653735548 KWVQXVRPRJIRSJ-UHFFFAOYSA-N 415.501 2.808 0 1 HFAF COc1cc(Cl)ccc1NC(=O)[C@H]1CCCN(c2cc(C)nc3ncnn23)C1 1772612760 FDUWCGCNAVQBEV-ZDUSSCGKSA-N 400.870 2.950 0 1 HFAF Cc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)cc1 1857754589 IXVLPDLYLLPTMT-UHFFFAOYSA-N 412.427 2.815 0 1 HFAF O=C(O)CCC(=O)N1C[C@@H](F)[C@H](OCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1 2356398189 NFKIQIJOKYBQPI-ZWNOBZJWSA-N 403.332 2.512 0 1 HFAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)Cc1cc(F)ccc1F 61905891 BRJOQSNOHMXILC-NRFANRHFSA-N 402.397 2.908 0 3 HFAF Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@H](CO)C3)nc2n2cncc12 13582083 OOCDCJVAHKFZHI-AWEZNQCLSA-N 423.908 2.753 0 1 HFAF O=C(c1ccc(-c2ccc3oc(CCN4CCOCC4)cc3c2)nc1)N1CCOCC1 13589397 YKVQQYCLIBHWNP-UHFFFAOYSA-N 421.497 2.842 0 1 HFAF O=[S@@](Cc1ccccc1N1CCOCC1)c1nc2c(n1-c1ccccn1)CCC2 13746320 SSXIISFXVGKSIJ-GDLZYMKVSA-N 408.527 2.900 0 1 HFAF CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)C(=O)NCc1ccccc1 27321178 ARNBCROVGQHJBE-GOSISDBHSA-N 413.499 2.801 0 1 HFAF Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)n1 29402063 BFPWNPALLPNDRJ-UHFFFAOYSA-N 404.492 2.509 0 1 HFAF N[C@@H](CC(=O)N1CCn2nnc(-c3ccsc3)c2C1)Cc1cc(F)c(F)cc1F 66079176 WYUQFPZWAQMXTO-CYBMUJFWSA-N 421.448 2.726 0 1 HFAF Cc1ccc2c(c1)C(=O)C(=O)N2CCCCn1cc(COc2ccc(C=O)cc2)nn1 103265214 BFJXEJBWOZTUHZ-UHFFFAOYSA-N 418.453 2.988 0 1 HFAF CNC1=NC(=O)[C@H]([C@H](C)c2cn(C(=O)O[C@@H](C)CN(C)C)c3ccccc23)S1 169320536 QXTPGAMKPIJSRE-AHIWAGSCSA-N 402.520 2.897 0 1 HFAF CC(C)[C@H](CO)NCc1nc(-c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1F 204426270 ZYTKULYHXGPSIH-NRFANRHFSA-N 421.538 2.779 0 1 HFAF COC(=O)Cn1cc(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc(C)cn2)ccc1=O 222169580 UFDINDVYCBKFQW-MSOLQXFVSA-N 420.469 2.673 0 1 HFAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)CNc3cncnc3)c2F)cn1 224549129 IJCSTWWUKCEWFV-HNNXBMFYSA-N 410.453 2.774 0 1 HFAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(OCCN(C)C)cc3[nH]2)cc1 586941195 QSUMUPCZJJGPDF-RAXLEYEMSA-N 414.531 2.902 0 1 HFAF NC(=O)NCCC[C@H](N)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587258615 ADFMFULRNOZTQP-QMMMGPOBSA-N 410.194 2.672 0 1 HFAF Cc1nn(-c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)cc1I 587650566 NVBFUJUKLSNBAT-UHFFFAOYSA-N 415.256 2.979 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c(c(C(=O)O)nn3C)C2)N1 587766832 XHESRHKRKYBTKN-DYBLOJMWSA-N 408.271 2.938 0 1 HFAF CNC(=O)COc1ccc([C@@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962728163 CPRRQDHGIFDWLR-FXAWDEMLSA-N 406.404 2.721 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)cc2)no1 1772570586 USXVCMIURXEHPW-GYSYKLTISA-N 414.397 2.545 0 1 HFAF CC(C)Cc1ccc([C@@H](C)C(=O)NCCOc2ccc(S(N)(=O)=O)cc2)cc1 1857639065 AKUASIWSLQWUSP-MRXNPFEDSA-N 404.532 2.831 0 1 HFAF COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2cccnc2Oc2ccccc2)cc1 2356340861 ZLSIGFPKBFZCQU-FNAHDJPLSA-N 420.465 2.890 0 1 HFAF CO[C@@H]1C[C@@H]2C(C)(C)CC[C@H](OC(=O)[C@H](NC(C)=O)C(C)C)[C@]2(C)C2=C1C(=O)OC2 2356438605 LXAPSVSKXGPKKY-KWDDTREMSA-N 421.534 2.774 0 1 HFAF CC=CC=CC=CC(=O)O[C@@H]1C=C2[C@H](O)OC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 2356711334 SZNYTCZAXYAIIP-FCCNPSSISA-N 402.487 2.966 0 1 HFAF CN(CCc1ccccn1)CC[C@@H]1CC[C@@H](O)[C@H](C(=O)N(C)Cc2ccccc2)O1 2356851439 QHNXBUKFMBDZSS-YTFSRNRJSA-N 411.546 2.513 0 1 HFAF CC(C)NC(=O)c1nnc2n1CCN(C(=O)C1(c3ccc(Cl)cc3)CCCC1)C2 206055035 RFFIKOSXOVPXAR-UHFFFAOYSA-N 415.925 2.924 0 3 HFAF CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 5068005 DIOCMYDOPNWSTE-VWPFQQQWSA-N 424.592 2.935 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CCC(=O)N23)OCO4)cc(OC)c1OC 6005628 JMFYERZFZOBXHV-IFZYUDKTSA-N 413.426 2.569 0 1 HFAF COc1cc2c(cc1OC)[C@@]13CCN(C)/C=C4/C=COC[C@@H]([C@@H]1N2C(C)=O)[C@H]4CC3=O 13312353 SKFHBDOEVPFIHL-XIEZYWRTSA-N 424.497 2.645 0 1 HFAF COC(=O)c1cc([C@@H](O)CN[C@H](C)CCc2ccc3c(c2)OCO3)ccc1OC 26994191 PVRHUQYRYRENEG-KDOFPFPSSA-N 401.459 2.855 0 1 HFAF COC(=O)c1cc(NC(=O)c2cccc(NC3=NCCCN3)c2)ccc1/C=C/C(=O)O 29241116 SGWKNXDQAJXYHU-VQHVLOKHSA-N 422.441 2.585 0 1 HFAF COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)CN1CCOCC1)CC2 35034054 YRKCKBYPMXFCFD-QHCPKHFHSA-N 414.477 2.649 0 1 HFAF C[C@H](O[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 36222675 LQWNYMDUNAIMSA-YSSFQJQWSA-N 411.454 2.516 0 1 HFAF COc1ccccc1N1CCN(CCN2C(=O)[C@H]3Nc4ccccc4[C@@H]3N=C2C)CC1 40429000 ZQHIXHRNPCWTIO-GOTSBHOMSA-N 419.529 2.613 0 1 HFAF CCOCCn1nc(C)c2nc(N3CCC(N)CC3)nc(Nc3cc(C)ccn3)c21 49069396 CBFHNFARORPLLQ-UHFFFAOYSA-N 410.526 2.546 0 1 HFAF CN(C)CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081644 PRZSXHBLZTUTSU-OAHLLOKOSA-N 402.520 2.844 0 1 HFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C 95716857 BAHHXHYBMMJGFL-SXGZJXTBSA-N 401.482 2.669 0 1 HFAF CNC[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95857032 NQJCYDIBEOZMBZ-VWKPWSFCSA-N 417.550 2.645 0 1 HFAF CCCNC(=O)N1CC2(CCN(C)CC2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95865152 PDNJHSSIHCDRRK-SFHVURJKSA-N 400.523 2.609 0 1 HFAF O=C(C1CCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)NC1CCCC1 95869235 PNKSFAIANOTRBV-LEWJYISDSA-N 411.546 2.870 0 1 HFAF CCc1cc(Cl)c(Cl)cc1NCC(=O)N1CCC(NS(=O)(=O)CC)CC1 95921201 PGWCCYGESSQJDE-UHFFFAOYSA-N 422.378 2.898 0 1 HFAF in-vitro CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)n1 96271658 JKZIOOYJOLTGOX-UHFFFAOYSA-N 424.427 2.653 0 1 HFAF COc1ccc(OC)c([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)c1 100281454 QINFRPOTGONOAI-PMACEKPBSA-N 420.421 2.844 0 1 HFAF CCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(C)c(Cl)c2)N[C@@H](CCN)C1=O 118695532 SFWBAROKYIEQQK-ICSRJNTNSA-N 423.001 2.722 0 1 HFAF O=C1NC(=O)[C@@H]2C=C[C@H]([C@H](O)[C@@H]3CC=CCC3)N(Nc3ccc(Cl)cc3Cl)[C@H]12 137592807 FECAJPDPYPRTCV-HXEPRHEBSA-N 422.312 2.919 0 1 HFAF C[C@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)N=C(N)OC[C@@H]1F 169702942 YEOGNKUPUNPNJY-KBXCAEBGSA-N 412.343 2.973 0 1 HFAF CC(C)c1cnn2c(NCc3cccc4[nH]ncc34)nc(O[C@H]3CCCNC3)nc12 214311838 YUPKNRGPZOEEQC-HNNXBMFYSA-N 406.494 2.867 0 1 HFAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586972727 KSOGMZOVJRMXOF-QGZVFWFLSA-N 405.501 2.920 0 1 HFAF CCOC(=O)c1coc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)n1 962699992 FEFDEQQHFSSLBL-DGCLKSJQSA-N 402.300 2.698 0 1 HFAF CCc1nc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)co1 1772576440 XCOKYPIHKSJERY-YMNVWFMLSA-N 407.521 2.837 0 1 HFAF Cc1ccccc1-n1c(O)nnc1-c1cc(C(=O)N(C)C[C@H]2CCCO2)c(O)cc1O 1772588413 NXIBPXVCVOYEMZ-CQSZACIVSA-N 424.457 2.611 0 1 HFAF O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cn1)c1ccccc1-n1nccn1 1772642713 NUERNMIYQHXGQH-GJZGRUSLSA-N 417.395 2.839 0 1 HFAF CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC=C2C[C@@H](OC2=O)[C@@H]1C(C)C 2356413375 AFUMIYBQVASBPA-SMZANTOISA-N 408.491 2.999 0 1 HFAF CC1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@]2(C)CC[C@H]2O[C@@H](CN)OC[C@@]32C)CC1 2356823106 GJAARPRQBLKWDN-QMYDJURMSA-N 408.583 2.529 0 1 HFAF Cc1ccc2[nH]nc(C(=O)NCC3CCN(CC(=O)Nc4ccccc4)CC3)c2c1 3821102 GSMGZEUTNQHFTE-UHFFFAOYSA-N 405.502 2.952 0 1 HFAF C[C@H]1[C@@H](C)Nc2nc(N(C)C)[nH]c(=O)c2N1C(=O)C1=CN(Cc2ccccc2)CCC1 5127648 HMPXAHGQLWEYCV-CVEARBPZSA-N 422.533 2.551 0 1 HFAF COC(=O)C1=Cc2cc(OC)c(O)cc2[C@@H](c2ccc(O)c(OC)c2)[C@@H]1C(=O)OC 5538885 ISHDPVONGBEOKE-WOJBJXKFSA-N 414.410 2.606 0 1 HFAF CN(C)C(=O)[C@@H](CN1CCC2(CC1)OCc1ccc(F)cc12)Cn1cc(Cl)cn1 38253707 BVXVLXUGXQOMEP-INIZCTEOSA-N 420.916 2.902 0 1 HFAF in-vivo CC(=O)N1CCN(c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)CC1 38253781 KTHOPPXEAJKDJZ-UHFFFAOYSA-N 424.436 2.873 0 1 HFAF O=C1C(=O)N(c2ccccc2N2CCOCC2)CCN1Cc1ccc(F)cc1Cl 95565473 RJCXGKSSGJQYRM-UHFFFAOYSA-N 417.868 2.691 0 1 HFAF C[C@H]1C[C@@H](C)CN(C(=O)C2CCC(C/N=c3/c(N4CCCCC4)c(O)c3=O)CC2)C1 101895476 CLQULKUUUOZBFF-SLBIHQAASA-N 415.578 2.830 0 1 HFAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(F)cc1 299830790 OVFGKJCMTHMTGG-APWZRJJASA-N 403.454 2.575 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)O)[C@@H](C2)C3=O 587439957 XSGXXDSDIIARPO-RXSFTSLZSA-N 403.431 2.523 0 1 HFAF CCCc1c(O)ccc2c1O[C@@H](c1cnn([C@]3(C)CCS(=O)(=O)C3)c1)CC2=O 587494085 WAQGZQIHWVOPAL-UYAOXDASSA-N 404.488 2.781 0 1 HFAF C[C@H](O)c1ccnn1-c1nnc(N2CCC(C(=O)N[C@H]3CCCC[C@@H]3C)CC2)s1 1857605537 HTOMCFFSHIGVOM-DZKIICNBSA-N 418.567 2.688 0 1 HFAF CC(C)COC(=O)c1ccc2c(c1)C(=CNc1ccc(S(N)(=O)=O)cc1)C(=O)N2 1857742788 FOTACNUKABBYFV-UHFFFAOYSA-N 415.471 2.552 0 1 HFAF CC(C)(C(=O)NCc1ccccc1)n1cc(NC(=O)c2ccc3c(c2)OCO3)cn1 206058504 YEZHQSGAUHRJEN-UHFFFAOYSA-N 406.442 2.916 0 3 HFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCN1CCOCC1 4049071 FYLAJMLVYJBNAH-GGAORHGYSA-N 423.513 2.626 0 1 HFAF COc1ccc2nc(NC(=O)CCCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)sc2c1 4556073 MREIJTGTTULXOE-CMKMFDCUSA-N 411.483 2.831 0 1 HFAF O=C(COc1ccc(Cl)c(Cl)c1)NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C12CC2 5101815 WCGRVNLSRBIWOI-OJXGSEEGSA-N 407.253 2.601 0 1 HFAF C[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)C1 11841278 WSXFRKLYUNYXGG-UQBPGWFLSA-N 419.525 2.970 0 1 HFAF CC(C)COC(=O)c1ccc2c(c1)/C(=C/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2 13470457 FOTACNUKABBYFV-YVLHZVERSA-N 415.471 2.552 0 1 HFAF N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)Oc1ccccc1)Cc1cc(F)c(F)cc1F 40845952 RNEWFRTWZVIFBL-ACJLOTCBSA-N 405.376 2.556 0 1 HFAF COC(=O)Cc1cc(O)cc2oc(-c3cc(OC)c(OC)c(OC)c3)cc(=O)c12 84668646 NOVAIHXKIYHHRG-UHFFFAOYSA-N 400.383 2.907 0 1 HFAF COC1=C(c2ccc(F)cc2)C(=O)O[C@@H]1[C@@H](O)c1ccc(N2CCOCC2)c(F)c1 95594952 KSBTYSDCRRYFJU-PZJWPPBQSA-N 417.408 2.818 0 1 HFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccccc1 95675734 SDPGYCOKVZGVFV-DBVUQKKJSA-N 415.465 2.562 0 1 HFAF C/C=C1/CN2[C@@H](OC)C[C@]34C(=Nc5cc(OC)c(OC)cc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC 238765959 ZQAAOVXXPGHCTN-JWJVTEAQSA-N 412.486 2.844 0 1 HFAF CC(C)Oc1ccc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2c1 586955604 PVRZHWVPEZEPDF-UHFFFAOYSA-N 400.504 2.917 0 1 HFAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1N1CCS(=O)(=O)CC1)CC2=O 587494481 XKYIUYLPPQYJFY-TZIWHRDSSA-N 407.532 2.722 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CNS(=O)(=O)c1ccsc12 587614316 RTUFUZRLZVTSNO-HNAYVOBHSA-N 415.448 2.603 0 1 HFAF CN1C(=N)N[C@](C)(c2cc(-c3cc(F)cc(-c4nnco4)c3)cs2)CS1(=O)=O 1772597190 SCIVGAXEUFNCTL-KRWDZBQOSA-N 421.479 2.619 0 1 HFAF O=C1c2cc(-c3ccnc(NCCO)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1 1857579309 MXKZOOSGWALMQP-HXUWFJFHSA-N 424.888 2.891 0 1 HFAF COc1ccc(N=c2[nH]c(Nc3ccc(N4CCOCC4)cc3)ncc2OC)cc1O 1857617572 IBZWLLXVPDQOOD-UHFFFAOYSA-N 423.473 2.945 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2ccccc2Cl)C[C@H]1O 2356288299 AEPXVVGSWLYBQJ-SEIRJHJZSA-N 424.932 2.882 0 1 HFAF C[C@@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C(=O)c3ccc(Cl)cc3)CCN21 2356415756 VGCPTFBPKGXMAB-GMAHTHKFSA-N 413.949 2.733 0 1 HFAF COc1cc(C=C2C(=O)OC[C@@H]2[C@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC 2356571164 KLWQXAUGGZISMO-MGPUTAFESA-N 414.410 2.731 0 1 HFAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccc(F)c1 198623905 NWKARBCFYBWVPG-NHCUHLMSSA-N 423.488 2.738 0 3 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)C1 4044767 BADZWYIDIJPGEF-NWSQWKLXSA-N 420.513 2.581 0 1 HFAF Cc1noc2ncnc(N3CCC[C@H](C(=O)NCCCN(C)Cc4ccccc4)C3)c12 7004636 JZTXSWSZMLFDPT-IBGZPJMESA-N 422.533 2.781 0 1 HFAF Nc1nc(NC[C@H]2CCCN2Cc2cccc(F)c2)nc2nc(-c3ccco3)nn12 13612462 CRWMSNGOOSIGIN-OAHLLOKOSA-N 408.441 2.577 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c2c1O[C@@H](C(C)(C)O)C2 14658518 FARFZQNVSOJULQ-MRXNPFEDSA-N 400.383 2.660 0 1 HFAF biogenic C[C@H](Oc1cccc(C(=O)N(C)C)c1)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45320577 WHWSIGFRLSTLKZ-MSOLQXFVSA-N 423.513 2.529 0 1 HFAF CCCN1CCN(C(=O)c2nn(-c3ccccc3OC)c(=O)c3ccccc23)CC1 58139610 MYUJGRKRNWZYFW-UHFFFAOYSA-N 406.486 2.562 0 1 HFAF O=C(CSc1nnc(-c2cccc(NC(=S)NCCO)c2)o1)c1ccccc1 73159668 VOXPEFZGEPHYNX-UHFFFAOYSA-N 414.512 2.990 0 1 HFAF CCOC(=O)CN1CCN(c2ncc(C)c(N[C@@H](C)c3ccc(F)cc3)n2)CC1 82203882 DSPZKOBBXSSQNU-INIZCTEOSA-N 401.486 2.782 0 1 HFAF CC(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](c1ccccc1)CN2 82209811 UYTPFMJNLMVJOT-LJQANCHMSA-N 405.502 2.926 0 1 HFAF COC(=O)c1cnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)nc1 84729817 ISAUICAMOUVWRT-UHFFFAOYSA-N 410.474 2.947 0 1 HFAF O=C1[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc2N1Cc1cccc(Br)c1 96282266 TVLDNLINZRNKES-PBHICJAKSA-N 401.260 2.571 0 1 HFAF O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(c2ccncc2)CC1 103174152 ALVCNAQVHODZOA-UHFFFAOYSA-N 406.511 2.675 0 1 HFAF O=C(NC[C@H]1CN(c2ccc(NCCCO)cc2)C(=O)O1)c1ccc(Cl)s1 113086862 HMOVJANPMNUNDK-AWEZNQCLSA-N 409.895 2.951 0 1 HFAF COc1ccnc(N2C[C@@H]3CN(C(=O)c4c(OC)ccc5ccccc45)C[C@H]3C2)n1 116822046 PWRHYDCPWHULKG-IRXDYDNUSA-N 404.470 2.855 0 1 HFAF Nc1ncnc(N2CCN([C@@H](CN3CCCC3)c3ccc(F)cc3)CC2)c1Cl 219041382 XYGVBNSZNUONQR-KRWDZBQOSA-N 404.921 2.810 0 1 HFAF COC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O[C@H]2C[C@H]21 226073378 GXROSWTYEZZKTJ-AZOIQLNYSA-N 404.829 2.702 0 1 HFAF CSc1sc(-c2nc3c(O)nc(N)nc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919974 JUITWKDSUMAAGC-UHFFFAOYSA-N 419.941 2.927 0 1 HFAF CNS(=O)(=O)c1cc(-c2nc3c(Cl)cc(Br)cc3[nH]2)n(C)c1 586947645 XQCOHVYLHZEAEN-UHFFFAOYSA-N 403.689 2.892 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(S(C)(=O)=O)cc1N1CCOCC1)O2 587410348 QYMMALQYAWBQDO-HXUWFJFHSA-N 416.499 2.524 0 1 HFAF C=CC(=O)N1CCN(c2ncnc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1 1857557325 SNBGSXWIUUIPDD-UHFFFAOYSA-N 415.497 2.733 0 1 HFAF O=C(NCC1CC1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1 1857772616 PDZFTSNLQQQGTI-OAQYLSRUSA-N 413.468 2.990 0 1 HFAF CN1CCN(C(=O)c2csc(N3CCN(Cc4ccc(Cl)cc4)C3=O)n2)CC1 205208568 KGJIHPAPGCCFEK-UHFFFAOYSA-N 419.938 2.626 0 3 HFAF C[C@H]1CCC[C@@H](NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)[C@@H]1C 6893454 TUGIFCOQYQDCMZ-GZBFAFLISA-N 410.561 2.836 0 1 HFAF CN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc12 13601184 AYLVSAIBQDQWOF-FQEVSTJZSA-N 416.355 2.515 0 1 HFAF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COS(C)(=O)=O 16032848 QZVWLKDDMXSPIK-HTCYUXSBSA-N 424.559 2.795 0 1 HFAF biogenic NCc1ccc(CNC(=O)[C@@H]2CC[C@H]3[C@@H](OCc4ccccc4)CCC(=O)N23)cc1 26499257 NMKDGBOGLRXEFJ-FKBYEOEOSA-N 407.514 2.500 0 1 HFAF O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCC[C@H]1c1ccccc1 27426215 SXGPIUOPGHUNJL-ACRUOGEOSA-N 424.497 2.869 0 1 HFAF Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2 28956646 IPJGLCUEWOQEBK-GFCCVEGCSA-N 402.367 2.562 0 1 HFAF CC(C)(C)C(=O)OCOP(=O)(CCCN(O)C=O)OCOC(=O)C(C)(C)C 36401589 HHUQOUZRYCMQIB-UHFFFAOYSA-N 411.388 2.544 0 1 HFAF Cn1cc(O)nc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 37868727 JHUUVSDOSYBXHY-UHFFFAOYSA-N 412.899 2.596 0 1 HFAF COc1cccc(NC(=O)N[C@H]2C=C[C@@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95904244 PFMWSTJZTYXRIR-SLFFLAALSA-N 411.458 2.530 0 1 HFAF COc1ccc(Nc2ncc([C@@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 113153694 DPFYZQXBFNDDAE-CYBMUJFWSA-N 407.356 2.567 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4Cl)C3)n2)c1 118585839 OAORXRRRIRGQKW-UHFFFAOYSA-N 410.865 2.896 0 1 HFAF C[C@@H]1Cc2cc(C(=O)[C@H]3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1 169689943 UZTXTLCBLZHWOG-UNGRWJMUSA-N 409.438 2.734 0 1 HFAF O=C(CCc1nc2cc3c(cc2[nH]1)OCCO3)Nc1nnc(-c2ccncc2)s1 587024049 LVDZYJWQIZFDCP-UHFFFAOYSA-N 408.443 2.819 0 1 HFAF Nc1c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)ccc2ccccc12 587254243 XNISONLPJAUAEV-UHFFFAOYSA-N 408.483 2.986 0 1 HFAF CCOC(=O)CNc1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587570932 JXCFHMFWIJYWIR-RXVVDRJESA-N 421.409 2.860 0 1 HFAF CC(=O)C[C@@]1(c2cnn(-c3ccccc3)c2O)NC[C@H]2CC(=O)N(C)c3cccc1c32 963027327 LFTGXAQWIHIZDQ-VOIUYBSRSA-N 416.481 2.854 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOC[C@@H]3C)c2cn1)c1ccccc1 1772653744 UCGANOLHPTZYGQ-KBXCAEBGSA-N 410.478 2.692 0 1 HFAF O=C(COc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(-c3ccccc3)on2)CC[C@H]1O 2356414015 DHYOQBIXTSLBIF-XJUOHMSHSA-N 422.481 2.988 0 1 HFAF O=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(-c3cccc(C(=O)O)c3)cn12 1486913 IUVVFAMVGBEIDI-UHFFFAOYSA-N 401.378 2.586 0 1 HFAF COc1cccc(CN2CC(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@]3(C)C2=O)c1 2109023 XCCVVCBILLNWBC-XMMPIXPASA-N 419.481 2.827 0 1 HFAF biogenic CN(C)C(=O)[C@@H](c1ccc(-c2cc(F)ccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947834 IHPJCCBJRSTSFE-VDGAXYAQSA-N 419.447 2.701 0 1 HFAF CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NN1C(=O)C=C(C)C1=O 29390526 XYBIZGOXEPWEFZ-UHFFFAOYSA-N 420.347 2.981 0 1 HFAF Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@]2(=O)OCc3ccccc3O2)C[C@@H]1F 29392131 RGTPCJQKGORYNJ-LJFYBBEISA-N 421.325 2.768 0 1 HFAF CN([C@@H]1CCc2c(CC(=O)O)c3ccccn3c2C1)S(=O)(=O)c1ccc(F)cc1 43016627 NYOPRXQTXYICBQ-OAHLLOKOSA-N 416.474 2.884 0 1 HFAF COc1ccc([C@@H](NC(=O)[C@H](N)CCCN)C(=O)Nc2ccc3ccccc3c2)cc1 73240150 LLBOBBQYTNUOFY-FGZHOGPDSA-N 420.513 2.711 0 1 HFAF Cc1nc(C2CCOCC2)c2c(N3CCn4ncc(C(F)(F)F)c4C3)ncnn12 169711733 IDAFEQPPFRLZNJ-UHFFFAOYSA-N 407.400 2.562 0 1 HFAF Cc1csc([C@H]2O[C@H](C)Cn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)n1 209511973 CNCKYRDNFIDMGV-YJYMSZOUSA-N 422.510 2.979 0 1 HFAF Cc1nnc2sc(C(=O)NC3CN(C(=O)OCc4ccccc4)C3)c(N)c2c1C 221819405 IWTLXSXZQVUOEX-UHFFFAOYSA-N 411.487 2.641 0 1 HFAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2C(=O)C[C@]2(C)[C@H](C(C)=O)CC(=O)[C@]32O)C1 255218935 HXPSOKKZZYEHHD-QUJPRDJCSA-N 402.487 2.559 0 1 HFAF O=S(=O)(c1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1)N1CCOCC1 586898214 MZLAMNCNQUZDHP-UHFFFAOYSA-N 413.499 2.835 0 1 HFAF NS(=O)(=O)Cc1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)cc1 586931033 ZNGRTDOWGVBECN-UHFFFAOYSA-N 401.673 2.829 0 1 HFAF N=C(N)c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587187871 LWYWFKKXAQTUNV-UHFFFAOYSA-N 402.199 2.766 0 1 HFAF CCOC(=O)[C@@]1(c2ccc3c(c2)OCCO3)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963586407 VIYCBDVWJPLPFV-PSLXWICFSA-N 413.470 2.816 0 1 HFAF CCCc1nn(C)c2c1N[C@@]1(NC2=O)C(=O)N(Cc2ccccc2)c2ccccc21 1772590652 PNVBUYUAXCQGNI-QHCPKHFHSA-N 401.470 2.928 0 1 HFAF Cc1c(C(=O)N2CCN(C)CC2)sc2ncnc(N3CCc4ccccc4C3)c12 2931552 QENSPDPFOJNVIX-UHFFFAOYSA-N 407.543 2.950 0 1 HFAF O=C(Cc1cccs1)N[C@H]1CCN2C(=O)N(c3ccc(F)cc3F)C(=O)[C@@H]2C1 3841244 VFQVSEREDPCPIF-LRDDRELGSA-N 405.426 2.685 0 1 HFAF biogenic COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1O)C[C@@H](C(C)(C)O)O2 14658500 XYXFJJWGCIXAQQ-INIZCTEOSA-N 400.383 2.660 0 1 HFAF biogenic CN1C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12 14765806 GJJXGBLNXDIHIQ-MOPGFXCFSA-N 406.442 2.529 0 1 HFAF biogenic CN(C)CC(=O)Nc1cccc(Nc2nccc(NC[C@@H](O)c3ccccc3)n2)c1 45188831 FLIDUGOKBJTIJG-LJQANCHMSA-N 406.490 2.866 0 1 HFAF CCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2cc(OC)ccc12 49045879 VZZUNJCCWVJTPD-UHFFFAOYSA-N 411.487 2.965 0 1 HFAF NS(=O)(=O)c1ccc2c(c1)[S@](c1ccc(Cl)cc1Cl)=NS2(=O)=O 73164397 UHBOWPVNPODFRE-OAQYLSRUSA-N 411.313 2.563 0 1 HFAF COc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3C)C1 82195997 WFLXHNRLPQCOSN-UHFFFAOYSA-N 404.426 2.729 0 1 HFAF CCN1C(=O)CN(CCNC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)C1=O 114714474 XHFZMYBILYSCIZ-UHFFFAOYSA-N 417.535 2.925 0 1 HFAF C#CCN(Cc1ccccc1F)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140390301 FRGKQPCKPMBLEN-OAQYLSRUSA-N 400.404 2.719 0 1 HFAF CN1CCC(Oc2ccc3ncc(-c4cnc(Nc5ncccc5F)nc4)n3n2)CC1 146178107 JQHYJLKEPNQOSJ-UHFFFAOYSA-N 420.452 2.937 0 1 HFAF CNc1nc(Nc2ccc3c(c2OC)CN(C2COC2)C3=O)ncc1C(F)(F)F 169704576 NWGVSMBKSOXUDD-UHFFFAOYSA-N 409.368 2.644 0 1 HFAF NC[C@H](c1cccc(F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 206938111 AVAIWPYMCQSQRB-LJQANCHMSA-N 410.472 2.826 0 1 HFAF CC[C@](C)(O)/C=C(C)/C=C/C1=CC2=C[C@@H]3[C@@H](C(C)=O)C(=O)O[C@@]3(C)[C@H](O)C2=CO1 263614931 YRXFYJLGTKETDE-QAQIYBTLSA-N 400.471 2.886 0 1 HFAF in-vitro CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c(N)ncnc4[nH]3)CC2)cc1 586954910 KFTHDTKKZSUFIF-UHFFFAOYSA-N 400.508 2.627 0 1 HFAF O=C(O)CSc1ncccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586969650 YNSWVYOKWBFELD-UHFFFAOYSA-N 408.443 2.861 0 1 HFAF CN(C)C(=O)c1ccc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1 587203757 SYIKLUFVOXAELJ-KRWDZBQOSA-N 410.430 2.707 0 1 HFAF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1 587241652 GFWHIAVEFVQGAX-UHFFFAOYSA-N 404.448 2.930 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(-c3ccccn3)n2)cc1OC(F)F 653662920 CBBKXOZNJZCWJT-STQMWFEESA-N 412.400 2.762 0 1 HFAF COc1ccc2c(c1OC)[C@]1(CCOC[C@@H]1F)N(C(=O)c1ccccc1N)CC2 963134285 BYZLHBKSLDVOJW-PGRDOPGGSA-N 400.450 2.938 0 1 HFAF CS(=O)(=O)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)O 1857758024 JQTRHVIAMZTMRE-INIZCTEOSA-N 415.492 2.727 0 1 HFAF COC[C@@H]1CCCN1C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(C)=O)[C@H](C)[C@H]2[C@@H]1O 2356424529 QXHCJQYQGNJXCN-GKWWWGAJSA-N 408.583 2.588 0 1 HFAF CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@H](C)[C@H](O)C(=O)[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]23C)CO1 2356448352 AVQQGOZSLGRRGA-AGUXPADQSA-N 424.534 2.621 0 1 HFAF COc1cc2nc(C3CCC3)n(NC(=O)[C@H]3CCC[C@H](OC)C3)c(=O)c2cc1OC 1365218 KFNHNXJPPJQSFF-GJZGRUSLSA-N 415.490 2.957 0 3 HFAF CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 2934176 BIBFAJNEBAYEMB-HXUWFJFHSA-N 411.477 2.987 0 3 HFAF CN(C)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccccc2)cc1 4119840 ZMTVDEPBRLDXRX-UHFFFAOYSA-N 403.529 2.682 0 3 HFAF Cc1ccc(C)c(OCc2cc(C(=O)N3CCC(N4CCC[C@H](O)C4)CC3)no2)c1 12029433 ZJQWHLUTWVGAHJ-IBGZPJMESA-N 413.518 2.932 0 3 HFAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)Cc2ccc3ccccc3c2)C1 61925981 PEQVYSBPGFRZRC-QFIPXVFZSA-N 414.527 2.619 0 3 HFAF COc1cc(CCNC(=O)[C@]2(C)CON=C2c2ccc(N(C)C)cc2)cc(OC)c1 769882 XMWUGRRZZDBLDB-HSZRJFAPSA-N 411.502 2.869 0 1 HFAF COc1ccc(NC(=O)NCCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 27315876 ZWCSGZCXUJLIRT-KRWDZBQOSA-N 415.471 2.790 0 1 HFAF O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2ccc(F)cc21 49090050 MRYVGOHMJFCIFR-INIZCTEOSA-N 402.389 2.970 0 1 HFAF C[C@H](NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(=O)N(C)C 66111983 FFSRLRZFLNGBLZ-UUOWRZLLSA-N 423.513 2.603 0 1 HFAF CC(C)CS(=O)(=O)NC1CCN([C@H](c2cnccn2)c2ccc(F)cc2F)CC1 72185756 ZAYMKGIDSJUBES-FQEVSTJZSA-N 424.517 2.884 0 1 HFAF CNC[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95855070 NQJCYDIBEOZMBZ-GCKMJXCFSA-N 417.550 2.645 0 1 HFAF O=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@H]1CO 95903298 OPBBSHJETOYELU-SNRMKQJTSA-N 407.486 2.552 0 1 HFAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(CC3CCOCC3)C2=O)cc1 103243766 KKROSRYNPGAQGH-UHFFFAOYSA-N 409.486 2.741 0 1 HFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(OC)c23)c1F 113490819 VPQJNEVRBOFSGE-UHFFFAOYSA-N 410.402 2.627 0 1 HFAF COc1ncc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cc1F 114515734 IYNZEXDVRAZUPW-UHFFFAOYSA-N 424.440 2.591 0 1 HFAF CCCCC(=O)NCCC(=O)NC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169370388 SBQOWEBUOKBKCH-AQWMBLLYSA-N 408.539 2.794 0 1 HFAF Cc1ncsc1CNc1nc(-n2ncc3ncccc32)nc(N)c1Br 217104969 VGIKUPLYZUBYQM-UHFFFAOYSA-N 417.296 2.932 0 1 HFAF Cc1ccc(-c2csc(Cn3nc(C[C@@H](O)CN)c4ccccc4c3=O)n2)cc1 218983714 NVFIIJWVYVQPNF-MRXNPFEDSA-N 406.511 2.739 0 1 HFAF COc1cccc([C@H](C)Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587929643 CDSRWZRVMARZGQ-OAHLLOKOSA-N 415.515 2.939 0 1 HFAF C[C@]1(c2ccc(Br)nc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857552731 PJKNRWQANYZXBX-QGZVFWFLSA-N 424.201 2.772 0 1 HFAF COc1ccc(Oc2ccc(CN(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857618775 NKJQLOXIDVETPB-UHFFFAOYSA-N 403.446 2.634 0 1 HFAF COc1ccc(CCC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 1911577545 MJZPBLYPXPFLJS-IBGZPJMESA-N 400.475 2.766 0 1 HFAF COc1c(CC=C(C)C)cc([C@@]2(O)COc3cc(O)cc(O)c3C2=O)c(OC)c1O 2356400133 QZVQYTIOGPCCRU-QFIPXVFZSA-N 416.426 2.792 0 1 HFAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C[C@]3(OCC)OC(=O)C(C)=C3[C@@H]3OC(=O)[C@@H]1[C@]23C 2356640576 HYRIBJKURUMLHW-HVFDCOTLSA-N 404.459 2.832 0 1 HFAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)O)n1 2356850441 PPXUSQLRWKIKLZ-GVDBMIGSSA-N 412.490 2.594 0 1 HFAF O=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(-c3ccccc3C(=O)O)cn12 1486914 YMSJHYQTDYKPDT-UHFFFAOYSA-N 401.378 2.586 0 1 HFAF C[C@H]1CCC[C@H](NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)[C@@H]1C 4148758 FHPPXKANOMPQQZ-LZWOXQAQSA-N 420.535 2.564 0 1 HFAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153978 YKWCPCFHHDCLNI-SCWSEQNSSA-N 411.458 2.507 0 1 HFAF COc1cc(NC(=O)[C@@](C)(O)C(F)(F)F)ccc1S(=O)(=O)c1ccccc1 13760154 AROQPSZAXZCVAD-MRXNPFEDSA-N 403.378 2.780 0 1 HFAF COc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)[C@@H](OC)c2ccccc2)C3)cc1 53298937 AFYFYSYCAAAFCY-IBGZPJMESA-N 406.442 2.901 0 1 HFAF Cc1cccc(CNC(=O)[C@@H]2C[C@@H](O)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1 71340579 HNRIDPULJBTXKM-TZIWHRDSSA-N 420.513 2.853 0 1 HFAF CCc1ccc(CCc2ccc(CC[C@](N)(CO)COP(=O)(O)O)cc2)cc1 103297368 GQDDUHJSOFUKCU-NRFANRHFSA-N 407.447 2.766 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3cc4ccccn4n3)ccc2F)(C(F)F)COC1 115176536 MDXODTFMFWDTKY-IBGZPJMESA-N 403.364 2.574 0 1 HFAF COCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1 149678183 WVCHGRAYLHEGAY-HDICACEKSA-N 400.523 2.661 0 1 HFAF Cc1cc([C@H](CO)Nc2nc(Nc3cc(C(C)(C)C)n(C)n3)c3c[nH]nc3n2)on1 169702569 CWZBILIIDRQASQ-LBPRGKRZSA-N 411.470 2.569 0 1 HFAF O=C1C[C@H](Cc2ccccc2)NC(=O)[C@H]1C(=O)Nc1ccc(N2CCCCC2)cc1 169727229 XHYMSHCVZKLPBV-SIKLNZKXSA-N 405.498 2.932 0 1 HFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@H]1CCCNC1 205609893 DMQGFPMGACFFSL-AWEZNQCLSA-N 400.429 2.982 0 1 HFAF CCN(C)c1nc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ncc1F 261182907 WMNKFMKRIOZKJD-KBXCAEBGSA-N 401.486 2.927 0 1 HFAF O=C(O)Cn1cc(I)c(-c2nc3c(F)c(F)c(F)cc3[nH]2)n1 587185457 MDGKDENHRDDYJK-UHFFFAOYSA-N 422.104 2.533 0 1 HFAF COc1cc2c3c(c1)O[C@@](CC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587426892 AIOCCOQADSFPLW-PVSQZPHNSA-N 419.474 2.858 0 1 HFAF Cc1nc2nc(O)nc(O)c2cc1[C@@H](c1ccco1)[C@H]1C(=O)Oc2ccccc2C1=O 587560752 JWLHSAWXNHFUPM-DLBZAZTESA-N 417.377 2.887 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@@]2(CC(N)=O)C(=O)O)N1 587750829 VBXPJMKTCKBNRE-YZOQQBSESA-N 413.287 2.838 0 1 HFAF CCOC(=O)Cn1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nn1 587755924 BOOOFMGOQJSSFL-QGHHPUGFSA-N 411.275 2.541 0 1 HFAF C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)Nc1nc(-c2ccccc2)cs1 618014692 XJJXRUFOKDLCBP-ZBQZNYHESA-N 407.499 2.957 0 1 HFAF Cc1c(F)ccc2c1[C@]1(NCC2)[C@@H](C)C[C@H](C)C[C@H]1[C@H](O)CC1CC(=O)NC(=O)C1 962142860 GKTIIFCXQKSAEH-AHAYBPQZSA-N 416.537 2.961 0 1 HFAF CCOC(=O)C1C[C@H]2CC3(C[C@@H](C1)N2)c1c(ccc(OC)c1OC)C[C@H](C)N3C 962634057 PUFZMCUXJZKEQX-HISZCDNYSA-N 402.535 2.869 0 1 HFAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@]2(CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)N1 962913733 RKAWWEFIKARBBF-ZPBXOSQXSA-N 408.429 2.859 0 1 HFAF NS(=O)(=O)c1ccc(-n2cc(CNc3ccnc4cc(Cl)ccc34)nn2)cc1 1857568476 GKWYEWSVHKPOIC-UHFFFAOYSA-N 414.878 2.728 0 1 HFAF COc1ccccc1CCC(C)(C)NC[C@@H](O)c1cc(O)cc2c1OCC(=O)N2 1911577385 HZQNZNQQSVDUMC-GOSISDBHSA-N 400.475 2.766 0 1 HFAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)CCOC)[C@H](C)[C@H]2[C@@H]1O 2356313353 ZMTNVOAFBYOAJO-VWOQEGNZSA-N 410.599 2.836 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3)n2)[C@H](NCc2ccc(F)cc2)C[C@H]1O 2356352116 MVHMNMXRLRLTJO-MYDTUXCISA-N 407.489 2.973 0 1 HFAF CCCCCCN1CCS(=O)(=O)N(Cc2ccc(Cl)cc2)[C@H](C(=O)OC)C1 96020389 DLXHIXRAOYGAIB-SFHVURJKSA-N 416.971 2.909 0 3 HFAF Cc1c(C(=O)N(C)[C@@H]2CCOC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12080023 NOOHCZWMRVFFQW-GOSISDBHSA-N 403.486 2.987 0 1 HFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC[C@@]4(CCCNC4)C3)c(F)c21 26378851 XFMCUQXRDWFCCY-OAQYLSRUSA-N 405.445 2.968 0 1 HFAF CCN[C@H](C)[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27995033 OPFWYVXYXLNIOA-GHMZBOCLSA-N 420.460 2.719 0 1 HFAF O=C(C[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)NC1CCCCC1 29323012 QXOYHCFPIFMDCM-AWEZNQCLSA-N 420.307 2.779 0 1 HFAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccc(F)cc1 72175017 RQKWHUZKZBJTLM-GOSISDBHSA-N 405.470 2.849 0 1 HFAF CCCCOC(=O)COC(=O)[C@@H](C)NC(=O)c1csc(Nc2ccccc2)n1 82084044 UDAUNYNQAWKFKK-CYBMUJFWSA-N 405.476 2.892 0 1 HFAF CSCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82220083 YVHAAYAHCOQCCT-PKOBYXMFSA-N 420.579 2.526 0 1 HFAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(Cc5cncnc5)C[C@@H]3N4)cc2)cc1 100086471 CJCIFMWOBWFRHE-BKFWDETESA-N 413.525 2.785 0 1 HFAF Cn1cnc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 100093583 BKLPCNIMACXLPK-TXJFGPHZSA-N 420.538 2.719 0 1 HFAF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](OC=O)C[C@@]12O 118922321 WPPUBSWJDJKYDK-PZRRAHDBSA-N 418.530 2.756 0 1 HFAF CC[C@@H](C)NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(OC)c1 137508812 KXNDVICDLKOFBA-LLVKDONJSA-N 400.508 2.673 0 1 HFAF O=C(CNCC(F)(F)c1cccc(OCCCC(F)(F)F)c1)N1CCOCC1 148802038 GXGAFUDRXBZNIL-UHFFFAOYSA-N 410.383 2.948 0 1 HFAF COC[C@H]1CCCN1c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12 215524428 LKDAUZDZDKJWPS-GFCCVEGCSA-N 405.505 2.502 0 1 HFAF COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587437257 YVDRHAINFPIKPT-GTQRCTGISA-N 417.458 2.754 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(N2CCOCC2)nc1 587593530 KDEOOYRJLOMLEN-GHTZIAJQSA-N 405.410 2.722 0 1 HFAF CCOC(=O)CNc1ncc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587754754 KYTJWJAHFHKLRB-BMLIUANNSA-N 423.286 2.977 0 1 HFAF C/C=C1\NNC(=O)C(c2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)=C1CC 587923741 JHRDKAHYMQHCED-UUASQNMZSA-N 418.544 2.908 0 1 HFAF O=C(O)c1cnc2n(c1=O)C=CC[C@]21NC2(CC2)Cc2ccc(Br)cc21 961613056 GEXDWDGHEMJXEP-LJQANCHMSA-N 414.259 2.500 0 1 HFAF CC1(C)CNC(=O)C[C@@]2(C1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963141847 JUQWSJYFKLOOER-CWTRNNRKSA-N 409.508 2.521 0 1 HFAF COCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(N)cn23)CC1 1857770224 NMRDEHDKSPUNMK-UHFFFAOYSA-N 413.909 2.528 0 1 HFAF CC1(C)CCC[C@]2(C)[C@@H]1[C@H](OC(=O)C=CC=CC=CCO)C=C1COC(=O)[C@]12O 2356316292 RZHIXKSBFYAPPM-VASINYHSSA-N 402.487 2.620 0 1 HFAF CC(=O)O[C@@H]1CCC(C)(C)[C@H](C(=O)O)[C@]12COC(=O)[C@@]13C[C@@H](CC[C@H]12)[C@H](C)C3=O 2356456679 NDVGKUAYWRDOLB-OIYRBMKWSA-N 406.475 2.604 0 1 HFAF O=C(O)Cc1nn(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c2ccccc12 599190 DXOXELZVCCBSPL-UHFFFAOYSA-N 405.332 2.681 0 1 HFAF O=C(N1CCOCC1)N1CCC(Oc2ccc3c(c2)CCN(C2CCC2)CC3)CC1 3961801 OUOODRHJKJOHAV-UHFFFAOYSA-N 413.562 2.935 0 1 HFAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)C1 4076907 GCKAISIIGFLDQR-SCTDSRPQSA-N 401.850 2.762 0 1 HFAF Cc1ccccc1CNC(=O)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1 6877549 DQVVMSWDLSEZQP-NRFANRHFSA-N 405.498 2.648 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@H](O)[C@@H]1Cc2ccccc2O1 26989779 AUEOMLCYRULVAZ-JATSQBGHSA-N 400.471 2.675 0 1 HFAF C[C@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F 28225350 ISKRXKLHQHUGBF-VFZGTOFNSA-N 403.360 2.642 0 1 HFAF COc1ccccc1N1CCN(Cc2ccc(CCN3CCCCC3=O)n2C)CC1 53045661 PAJXBOSEXAMICQ-UHFFFAOYSA-N 410.562 2.911 0 1 HFAF CCC(=O)N1CCC(NC(=O)Nc2ccc(I)cc2)CC1 64548998 QTSUOTRQMQWSDG-UHFFFAOYSA-N 401.248 2.814 0 1 HFAF O=C(CCC(=O)OCC(F)(F)F)NC(=S)Nc1ccc(Br)cn1 68576377 MOYTUHATBZDZIO-UHFFFAOYSA-N 414.203 2.543 0 1 HFAF biogenic C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82213137 RSYMPSJWQROMIJ-VOXQPKPGSA-N 406.567 2.939 0 1 HFAF COC(=O)N1CCC(n2ccc(Cc3nc4ccccc4n3CCCCO)n2)CC1 95588587 BDBXSTIZCWKFDC-UHFFFAOYSA-N 411.506 2.999 0 1 HFAF CCC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3ccccc3OC)cc2)C12CN(C(C)=O)C2 95668288 SBTFYTPEZRWMOD-NFBKMPQASA-N 408.498 2.660 0 1 HFAF COC(=O)c1cccc(-n2c(=O)n(C[C@H]3C[C@@H]4CC[C@@H]3C4)c(=O)c3cccnc32)c1 100654968 QDBTVMABMFSDIU-BFYDXBDKSA-N 405.454 2.770 0 1 HFAF O=c1c(Cl)c(Cl)cnn1C[C@@H](CO)NCc1cc2ccccc2nc1Cl 169328815 VIPKZADXYNPCGN-LBPRGKRZSA-N 413.692 2.902 0 1 HFAF Cc1ncccc1Oc1ncnc(O[C@@H]2[C@@H]3CO[C@@H]2CN(C(=O)OC(C)C)C3)c1C 169347428 CUSGJPDCMHXABC-CGTJXYLNSA-N 414.462 2.904 0 1 HFAF Cc1ncc(F)cc1[C@@H]1CCCN1c1ccn2ncc(C(=O)N[C@@H]3CCC[C@H]3O)c2n1 169704264 GYPXDOPFEWTHRF-CEXWTWQISA-N 424.480 2.557 0 1 HFAF CN1C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@]12C(=O)Nc1ccc(Cl)cc12 195497086 VBNFXJIUPYMOSA-PSGMQZRDSA-N 416.264 2.892 0 1 HFAF COCCOc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N 202711516 NVIDYKGDESKLSH-FQEVSTJZSA-N 420.469 2.870 0 1 HFAF Cn1ncc(NC(=O)c2csc(-c3ccccn3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216889991 ZROITBPBYCXWLU-HSMVNMDESA-N 416.482 2.708 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc(C[C@@H](N)c3ccc(Br)cc3)[nH]c12 586997702 QTAUIENZAKJBAX-CYBMUJFWSA-N 423.336 2.818 0 1 HFAF O=C(CN1CCN2CCC[C@@H]2C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657643 CARGUVURFUWSRF-MRXNPFEDSA-N 424.451 2.762 0 1 HFAF Nc1ncc([C@@H]2CCC(=O)NC2)nc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1 1772646368 BJKCAEUBPRBYRZ-MRXNPFEDSA-N 419.460 2.789 0 1 HFAF COc1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)cc2)cc1 13760160 LNUKHBDRUABSFD-MRXNPFEDSA-N 403.378 2.780 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1OC)C[C@@H](C(C)(C)O)O2 14658509 XZWZJCDLWJITRK-KRWDZBQOSA-N 414.410 2.963 0 1 HFAF biogenic CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 18323415 DFQMWXJQYIWJNZ-CBKSTNSXSA-N 412.486 2.625 0 1 HFAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@H](C)C(=O)N1CSC[C@@H]1C(=O)O 28757340 LPXVVEDQPNJYOF-FVQBIDKESA-N 411.545 2.659 0 1 HFAF CCn1c(=O)c2c(nc(/C=C/c3ccc(Br)cc3)n2C)n(CC)c1=O 33984778 OWFCOACMIUPNMS-DHZHZOJOSA-N 403.280 2.869 0 1 HFAF COc1ccc(/C=C/C(=O)N2CCN(C3=NC(=O)[C@@H](c4ccccc4)O3)CC2)cc1 33986289 HMRCIWZWBCJPIT-VZOQVYJPSA-N 405.454 2.507 0 1 HFAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)CNCCC2 115009535 FVIVLTGPASJMCA-UHFFFAOYSA-N 419.460 2.873 0 1 HFAF COc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(C)n1 226079379 VGJFITXUIUIGSC-BBEJJTJUSA-N 419.844 2.598 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)c2c(N)ccc(O)c2C(=O)c2c(O)ccc(N)c21 587389617 LUMWDDDPUHBTTO-UHFFFAOYSA-N 417.421 2.606 0 1 HFAF COc1cc(NC(=O)C[C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc(OC)c1 963526985 PHFONZSTNHIJGC-HTAPYJJXSA-N 414.458 2.561 0 1 HFAF COC[C@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(C(F)(F)F)cc1 1772626593 OGWMIGNXKNAVSU-HNNXBMFYSA-N 424.379 2.965 0 1 HFAF CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC(CO)CC3)cc2O1 1857566091 CCSLRBFZPUXZPP-UHFFFAOYSA-N 421.501 2.904 0 1 HFAF COc1ccc(-c2ccc3nc[nH]c(=NCCN4CCCCC4)c3c2)cc1C(N)=O 1857578332 RYATVBKGMRPDSJ-UHFFFAOYSA-N 405.502 2.724 0 1 HFAF CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@H](O)CCC[C@@H](C)O 2356432243 UVABTQPHQCPDLH-OZOXKJRCSA-N 423.550 2.689 0 1 HFAF COC(=O)[C@@H]1COC[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@@H]3C[C@@H]21 2356550129 LCQMZZCPPSWADO-ZKNMIIFVSA-N 400.475 2.540 0 1 HFAF COc1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@H]4C(=O)NCc3ccco3)nn2)cc1 2356598031 CIPMOXHUHKCKLW-DBXWQHBBSA-N 421.501 2.574 0 1 HFAF CCc1cc2c(COC(=O)c3cccc(S(C)(=O)=O)c3)cc(=O)oc2cc1O 6510827 YCDVTWSPMSLXRD-UHFFFAOYSA-N 402.424 2.822 0 3 HFAF C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1 13478820 BCWJCPLVZJXHAC-XKEUGRJSSA-N 424.501 2.507 0 3 HFAF CC[C@H](C)NC(=O)c1sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c2c1C 2922503 WKKIQAAXCMPMIQ-QWHCGFSZSA-N 404.536 2.696 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4051822 NNTPKKOWFZHDBD-WEYGHZABSA-N 407.470 2.524 0 1 HFAF COc1ccc(-c2nc3cnc(OC)nc3n(Cc3cccc(OC)c3)c2=O)cc1 4238294 NMTXFMNCOFPEEI-UHFFFAOYSA-N 404.426 2.928 0 1 HFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)N(C(=O)c2cnccn2)C1 4546890 SDRGBTCBYWBRRC-QKYXUNIQSA-N 414.481 2.893 0 1 HFAF Cc1cc(C(=O)NC[C@@H]2CCC3(CCN(Cc4cc(F)ccc4F)CC3)O2)n(C)n1 11814270 MQSDRQRFRQYXEX-SFHVURJKSA-N 418.488 2.950 0 1 HFAF C[C@H]1CN(c2cccc3c2OCCO3)C[C@@H](C)N1CCNC(=O)c1ccc(F)cc1 13760902 BRMLYAYOHYSGPN-CALCHBBNSA-N 413.493 2.926 0 1 HFAF COc1cc(C[C@H]2COC[C@@H]2[C@@H](O)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 15271132 COTCWLNCVLHGEY-AVYPCKFXSA-N 420.458 2.671 0 1 HFAF biogenic,in-vitro C[C@@H]1CN(C(=O)c2cc3ccccc3o2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 28826913 OIMRUVVSIWFMHE-CQSZACIVSA-N 424.482 2.844 0 1 HFAF O=C(COc1ccc(Cl)cc1)Nc1ccc2nc(CN3CCNCC3)cnc2c1 40767094 WPZGYWSHXFBULA-UHFFFAOYSA-N 411.893 2.706 0 1 HFAF Cc1ccc2c(c1)SCC(=O)N2C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 45348690 MFRZTTZTCXWEOK-HXUWFJFHSA-N 416.453 2.891 0 1 HFAF Cn1cc2c(nc(NC(=O)Nc3ccc4c(c3)COC4)n3nc(-c4ccco4)nc23)n1 66258305 AYRKSILWKSWPBY-UHFFFAOYSA-N 416.401 2.945 0 1 HFAF O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccncc1 95894261 LGPPSARFXWHGGM-FSSWDIPSSA-N 417.440 2.850 0 1 HFAF COc1cc(-c2cnc(N)c(-c3cn(C(C)C)nn3)c2)ccc1C(=O)N1CCOCC1 142660713 WTMSPLKBPPJPHJ-UHFFFAOYSA-N 422.489 2.651 0 1 HFAF CSc1ccc(/C=C/S(=O)(=O)Nc2cc(F)ccc2S(N)(=O)=O)cc1 148855062 RDFJCOMPENGOJW-CMDGGOBGSA-N 402.494 2.608 0 1 HFAF O=C(Nc1ccccc1)NC1CCN(CCn2c(=O)ccc3ncc(F)cc32)CC1 299830756 OEKDONOWJACAQR-UHFFFAOYSA-N 409.465 2.822 0 1 HFAF COCCNC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H](CCc3ccoc3)[C@](O)(CO)CC[C@H]12 473160635 YUXVHUBYZYVTJX-ZFNNOLHJSA-N 407.551 2.921 0 1 HFAF COC(=O)c1cc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c[nH]1 963154411 XLUPCPCAGNFKMZ-STQMWFEESA-N 407.448 2.594 0 1 HFAF COC1(OC)CCOC[C@@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188375 MKRFBBXNUUAVSB-HIFRSBDPSA-N 409.788 2.562 0 1 HFAF COc1cnc(O)c(Nc2ncc3nc(O)n([C@@H]4CCOc5c(F)cccc54)c3n2)c1 1857580284 TXOPCMUBBHFVFI-OAHLLOKOSA-N 424.392 2.896 0 1 HFAF CC(C)(C)C(=O)NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O 2356287936 SGUFEUIHQPGLSQ-HOJAQTOUSA-N 402.491 2.867 0 1 HFAF CCNC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2c1cc(-c2ccc(N(C)C)cc2)nn1C 2356854760 RSDJOOHCGFYFSW-YZGWKJHDSA-N 410.566 2.650 0 1 HFAF COc1ccccc1N1CCN(CCCCNC(=O)c2cccc3ccnn23)CC1 13491631 XVKBKIBQGMWRDG-UHFFFAOYSA-N 407.518 2.675 0 1 HFAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1CO 13589012 IKCJFOHBTHZLPE-UHFFFAOYSA-N 415.368 2.837 0 1 HFAF OC1=NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(O)cc3)c3ccccc32)CC1 26377710 RFFRELQFYPAOJT-XZOQPEGZSA-N 406.530 2.816 0 1 HFAF CC(C)(c1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1)S(C)(=O)=O 95581508 TYPBASYBSGLAOL-UHFFFAOYSA-N 400.504 2.741 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@H]3CN(C(=O)Nc4ccc(OC)cc4)CC(=O)N3[C@H]2CO)cc1 95866421 KKMPSIUXWNLWCE-KMXNFQQPSA-N 421.497 2.931 0 1 HFAF Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(OC(C)C)n2)n1 141739214 YNUPOXUYOLBVIL-UHFFFAOYSA-N 418.505 2.952 0 1 HFAF Cc1nc(-c2cccc3c2CCN2C(=O)CN=C(n4cnc(C5CC5)n4)C=C32)co1 149066575 GDDLQXVWJDDCBC-UHFFFAOYSA-N 400.442 2.805 0 1 HFAF CCn1cc(-c2cc3c(-c4cccc(N5C[C@@H]6CNC[C@@H]6C5)n4)n[nH]c3cn2)cn1 205485160 PLHVNAYDTPQBTR-GASCZTMLSA-N 400.490 2.559 0 1 HFAF CC[C@@H](C)C(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2C[C@]2(O)CC[C@@H](OC(C)=O)[C@@H](C)[C@]12C 238742182 NQUDNNNRNDPWFZ-KDGZLGQYSA-N 408.491 2.689 0 1 HFAF CCOC(=O)[C@H]([C@@H]1CCS(=O)(=O)C1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530529 FSFDMTIDIAWMEG-MPHOGZCYSA-N 420.527 2.903 0 1 HFAF O=C(C[C@H]1CCS(=O)(=O)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661260 MQCSXUPEQVVZIF-CYBMUJFWSA-N 400.431 2.668 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3c2cnc(O)c3C(N)=O)N1 587751902 ZWGWFKHGKNUITH-ZRNGKTOUSA-N 420.282 2.902 0 1 HFAF Cc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)cn3)no2)cc(NC(C)C)n1 653766340 QNRXKEOKIAKUGO-AWEZNQCLSA-N 410.434 2.810 0 1 HFAF CC(=O)c1ccc2c(c1)[C@]1(C=CN(C)C(=O)C1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962632532 UGIGUJDSYFXIQY-HTAPYJJXSA-N 414.458 2.707 0 1 HFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(O)C2)c(-c2cc[nH]n2)c1 1772596352 YVYLFBORGFGERU-UHFFFAOYSA-N 419.363 2.804 0 1 HFAF NC[C@@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1 1772637068 TYXKVUMFJJEHMH-CQSZACIVSA-N 412.849 2.992 0 1 HFAF Cc1ccnc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)c1 1857606690 ONZXVFDELDKKKR-UHFFFAOYSA-N 406.515 2.985 0 1 HFAF COc1ccc(Cl)cc1O[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@@H]1C 1857654357 JSEMZWQCXWGYNX-ADLMAVQZSA-N 411.863 2.918 0 1 HFAF CCC(=O)NC[C@H]1CN(c2ccc(-c3ccc4c(c3)NC(=O)CO4)c(F)c2)C(=O)O1 1857749664 QBVUJFBIECYCEZ-AWEZNQCLSA-N 413.405 2.675 0 1 HFAF O=C(Nc1ccccc1)N1C[C@H]2COCCN2C2(C1)CN(C1CCC(F)(F)CC1)C2 2356289577 XKGMHPVDCAGNTG-IBGZPJMESA-N 420.504 2.867 0 1 HFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4154500 PQTSJGQZCHGVPG-UZKOGDIHSA-N 421.497 2.962 0 1 HFAF CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1 4239160 UDOROTLWKKPXOU-UHFFFAOYSA-N 418.526 2.715 0 1 HFAF COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCCOC(C)C)C3)n2)cc1 9431649 GIPAGVLYWWCPFU-KRWDZBQOSA-N 402.495 2.893 0 1 HFAF COc1ccc([C@@H]2Sc3cc(OC)ccc3N(C[C@@H]3CCCN3)C(=O)[C@@H]2O)cc1 13650826 BFJZTLMUXKELAJ-RVHYNSKXSA-N 414.527 2.997 0 1 HFAF CC(=O)NC1CCN(CC(=O)Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 26482280 QPJTVPYFXWHDMO-UHFFFAOYSA-N 416.522 2.977 0 1 HFAF CN(C)c1cc(O)c(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)cc1Cl 29213514 YGCOCLJEXNAYMN-INIZCTEOSA-N 403.910 2.742 0 1 HFAF O=C1c2[nH]ncc2[C@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2 49045279 ZOAPOBCTGXOMRE-AWEZNQCLSA-N 412.393 2.694 0 1 HFAF Cc1ccccc1[C@@H]1CCc2c(C(=O)N3CC[C@H]3C(N)=O)cc3c(nc(C)n3C)c2O1 49113624 LSPZADPOAPVPBB-ICSRJNTNSA-N 418.497 2.956 0 1 HFAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1CC 95881261 KDMCPHQCIBUSDF-RRGOUWDNSA-N 421.541 2.528 0 1 HFAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95892264 NZAUZBATINCGFL-AYBZRNKSSA-N 416.474 2.671 0 1 HFAF CCNC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 101693210 GHUQKVSFWUZIJR-IYBDPMFKSA-N 423.517 2.898 0 1 HFAF Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2 102387300 KSYMPXAPVHFASU-QBPKDAKJSA-N 422.547 2.942 0 1 HFAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](Oc4ncc(F)cc4F)C1)[C@@H](C3)C2 142410130 PZDSCMKUHJRCQB-AKTXDJEZSA-N 421.444 2.630 0 1 HFAF Cc1nc2[nH]cc(C(=O)NC(C)(C)C)c2nc1Nc1cccc(S(C)(=O)=O)c1 145106127 ZUNPGFQPXCBQLG-UHFFFAOYSA-N 401.492 2.942 0 1 HFAF Cc1cc(C#N)cnc1C(=O)Nc1cc(F)c(F)c([C@]2(C(F)F)COCC(N)=N2)c1 200845956 AGYZHWLVQUIXGN-IBGZPJMESA-N 421.354 2.640 0 1 HFAF Nc1nccc(-c2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)c3ccccc23)n1 299850629 CJSZWTVTAXPDPM-UHFFFAOYSA-N 408.439 2.689 0 1 HFAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc1 587040844 CNOBBMFFPSRBTG-LLVKDONJSA-N 404.883 2.657 0 1 HFAF COC(=O)Cn1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nn1 587345148 YNBAVFURSBCEOK-PZJWPPBQSA-N 411.389 2.570 0 1 HFAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nccc(N2CCOCC2)n1 587661107 MPBRLQYYOGHILU-UHFFFAOYSA-N 403.417 2.818 0 1 HFAF CC1=C[C@]2(CC(=O)N1CCC(=O)O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587762182 XKRLGZFAAOWRNC-XTZNXHDOSA-N 411.271 2.929 0 1 HFAF CCOC(=O)Nc1cccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)c1 618009217 IXINPPSGURNKQJ-UHFFFAOYSA-N 417.598 2.839 0 1 HFAF C[C@H](C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1C(=O)CC(C)(C)C1=O 653784891 MSHDPOMCFABSNE-GFCCVEGCSA-N 412.317 2.816 0 1 HFAF Cc1nc2c(N3CCOCC3)nccn2c1NCc1ccccc1-c1cncnc1 1772600260 VABGNVFJYMHUMZ-UHFFFAOYSA-N 401.474 2.943 0 1 HFAF CN(C)c1cccc(-c2cnc3cnc(-c4ccc(C(=O)NCCO)cc4)cn23)c1 1857549930 OSGATVDZQXCIKG-UHFFFAOYSA-N 401.470 2.851 0 1 HFAF O=C1C[C@H]2CCN(C(=O)c3cccnc3)C[C@H]2CCN1Cc1ccc2c(c1)OCO2 2356577996 ZXGUWOGJXMKZMN-IEBWSBKVSA-N 407.470 2.711 0 1 HFAF C[C@H]1CCC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)[C@@H]1C 5068259 DTQUCTWURJPBAS-FQLMCAECSA-N 422.576 2.785 0 1 HFAF NS(=O)(=O)c1ccc(CNc2nc(OCC3CCCCC3)c3nc[nH]c3n2)s1 12355063 WMFROQHRVKTYOR-UHFFFAOYSA-N 422.536 2.633 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H]([C@@H](C)CO)O4 13358332 UXVPFQNHKHDTRK-IVUYSWRRSA-N 412.438 2.756 0 1 HFAF biogenic Oc1nncc(N2CCN(C[C@@H](O)c3ccc(Cl)c(Cl)c3)CC2)c1Cl 26644450 KCJDLPXAUNPUFK-CQSZACIVSA-N 403.697 2.998 0 1 HFAF O=S(=O)(c1ccccc1)N1CCOc2c(N3CCCNCC3)cc(Cl)cc21 28948493 FQFZCSWUHPWZBP-UHFFFAOYSA-N 407.923 2.727 0 1 HFAF Cc1noc([C@H]2C[C@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1 72123035 ROCXIAVBNAMBLQ-PLQHRBFRSA-N 419.894 2.989 0 1 HFAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCN(C)C)cs1 82071827 KTTJURDRXDLPQX-KRWDZBQOSA-N 421.588 2.842 0 1 HFAF O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC1CCCCC1)N2)C1CC1 82212478 QEVJLLZNXFNKED-SFHVURJKSA-N 423.517 2.566 0 1 HFAF CCOc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12 84616889 GCMDVJFHFRPNOF-UHFFFAOYSA-N 420.521 2.794 0 1 HFAF CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(=O)O)cc1)C1=C(O)c3ccccc3C1=N2 103668244 URSJFOJFZNEZPW-OAHLLOKOSA-N 415.405 2.804 0 1 HFAF CN(C)C(=O)c1cccc(F)c1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701913 KWOZCQFYFMPJII-UHFFFAOYSA-N 421.436 2.981 0 1 HFAF O=C1Nc2ccccc2[C@]12[C@@H]1CCCN1[C@]1(C(=O)Nc3ccccc31)[C@@H]1CCCN12 195406188 MOIOYUABCCJQGW-TZYAJKAJSA-N 400.482 2.624 0 1 HFAF C[C@H]1[C@H](C)CCC[C@H]1NC(=O)C1CCC(C/N=c2/c(N3CCCC3)c(O)c2=O)CC1 299872689 MBVJVTIXHJSHNG-NGRNRCJBSA-N 415.578 2.876 0 1 HFAF Oc1nc2cc3nc(Cn4nnc(-c5ccc(C(F)(F)F)cc5)n4)[nH]c3cc2[nH]1 587113871 NBWVHXKARDEDOE-UHFFFAOYSA-N 400.324 2.865 0 1 HFAF O=C(CCN1CCN(c2ccccn2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 1857656042 RMLWGVUABSFINB-UHFFFAOYSA-N 404.514 2.702 0 1 HFAF NC(=O)C[C@@H]1CCCC[C@H]1CNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1 1911576437 HYTVWZSYYLWZPR-BZSNNMDCSA-N 418.538 2.541 0 1 HFAF O=C(N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@H](O)[C@H]1O)c1nc2ccccc2s1 2356510985 UHLOHHMZZJPWKY-GDJRKYJOSA-N 423.416 2.718 0 1 HFAF Fc1ccccc1CN1CCC[C@H]1c1nc(C2=CN[C](N3CCOCC3)C=C2)no1 2356860415 UHKCBLGSOBAQQB-IBGZPJMESA-N 410.473 2.868 0 1 HFAF COc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(OC)c1 6730416 OBHVLJIHYOZUFI-UHFFFAOYSA-N 416.499 2.828 0 3 HFAF Cc1ccc(N(C)C(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 6931049 RLGXBVIGUNJEND-AWEZNQCLSA-N 402.472 2.541 0 3 HFAF CC(C)(C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1cccc(F)c1)c1ccccc1 61925799 NESGQDJOQFQOIH-OAQYLSRUSA-N 418.490 2.599 0 3 HFAF Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)O)n1 8623092 PPXUSQLRWKIKLZ-BBWFWOEESA-N 412.490 2.594 0 1 HFAF biogenic COC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(F)cc1Br 13830165 YDBSZDYWORPFCH-UHFFFAOYSA-N 420.256 2.935 0 1 HFAF CN(C)S(=O)(=O)N(C)C[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1 26174948 OYPWAOXQSSSMTK-NRFANRHFSA-N 415.515 2.585 0 1 HFAF CCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O 28756743 TVAXYPNXLWJUKU-ROUUACIJSA-N 418.490 2.549 0 1 HFAF COc1ccc(CN2Cc3c(nc4cc(-c5ccco5)nn4c3O)C2=O)cc1OC 29128184 UZBBSIXAKPIFSN-UHFFFAOYSA-N 406.398 2.868 0 1 HFAF NCC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccccc2)c1 40406615 WWRITJJNOHPZEA-UHFFFAOYSA-N 417.391 2.718 0 1 HFAF c1cc(-c2cc(NCCc3ccncc3)nc(N3CCOCC3)n2)c2cn[nH]c2c1 66251661 VYTZMESQGXVHDF-UHFFFAOYSA-N 401.474 2.906 0 1 HFAF CCN(CC)C[C@@H]1CN(CC(=O)Nc2cc(C)nc3ccc(OC)cc23)C(=O)O1 72119959 MWSKZBXKELDCCB-MRXNPFEDSA-N 400.479 2.653 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)NC[C@H]1C 95688385 OTDLGAQSEPTCMV-SIFCLUCFSA-N 403.523 2.519 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccc(C)c3)cc1)[C@@H]2CO 95871642 GNKFVCUZJCYHKV-GIWBLDEGSA-N 407.514 2.753 0 1 HFAF CC[C@@H]1CN2CC3=C(O)[C@@H]4C(OC)=CC=C[C@H]4N=C3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 101211651 XLCWOXPLSUMKPG-ZCFSUJRMSA-N 414.502 2.772 0 1 HFAF COc1ccccc1N1CCN(C[C@@H](O)CCn2cc(-c3ccccc3)nn2)CC1 473101754 KOKVPXWLCVIJPN-FQEVSTJZSA-N 407.518 2.527 0 1 HFAF COC(=O)c1ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1OC 586921154 ZTKHYTFRFVWQPR-UHFFFAOYSA-N 414.483 2.863 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cncc(Br)c3[nH]2)cc1 586931885 OIJBTIPPWZROTF-UHFFFAOYSA-N 411.281 2.550 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(C(=O)O)c(F)cc2[nH]1 587121087 RIZITXMHPOTHLU-UHFFFAOYSA-N 423.326 2.824 0 1 HFAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)CC(=O)c2cc(C)cc(N)c2O1 587381493 GCQGGVVKVPFURG-YWZLYKJASA-N 410.442 2.707 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCSCC3)nc3ccccn3c1=O)O2 587415313 QZSQMNJBSGOFBM-KRWDZBQOSA-N 422.510 2.845 0 1 HFAF Cc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2[C@H](C(=O)O)n2cncn2)cc1 587651308 QDIKGSFRSZKHMU-LJQANCHMSA-N 410.455 2.812 0 1 HFAF CCOC(=O)c1cn(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nn1 587756726 FEVHCKKUIXTIKL-BTDLBPIBSA-N 411.275 2.806 0 1 HFAF Cc1ccc([C@@](C)(O)c2ncc(-n3ccc(NC(=O)c4cscn4)cc3=O)[nH]2)cc1 653819579 CDTWMSVGAOICNX-OAQYLSRUSA-N 421.482 2.834 0 1 HFAF CCOC(=O)[C@H](CC)[C@]1(COC)NCC2(CCOCC2)c2ccc(OC)c(OC)c21 963195611 ZMOVZLDYAGBNSQ-HJPURHCSSA-N 421.534 2.786 0 1 HFAF Cc1c(O)ccc2c1[C@@](C)(CSc1nnc(-c3ccncc3)o1)N[C@H](C(=O)O)C2 963493767 WXBGTTNPEXTVTO-VBKZILBWSA-N 412.471 2.752 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3C[C@H](N)CC[C@H]3C)n2)n1 1772586543 YBENUWLHUXAJFZ-NVXWUHKLSA-N 400.490 2.897 0 1 HFAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](c1ccccc1)(N1C[C@@H](O)C[C@H]1CO)C(=O)N2 1772599162 GTXKLIRENBGZEF-AXHZCLLHSA-N 419.481 2.582 0 1 HFAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CC[C@@H](O)C2)c1O 1772650839 HXDDUQAAJMWMPV-YRGRVCCFSA-N 414.911 2.963 0 1 HFAF COc1ccc(N(Cc2cc[nH]c(=N)c2)C(=O)NCCCn2cncc2C)cc1OC 1857535926 CNGRWVHOJPNCTB-UHFFFAOYSA-N 424.505 2.823 0 1 HFAF C=CC(=O)N1CCC[C@@H](n2nc(/C=C/COc3ccccc3)c3c(N)ncnc32)C1 1857756390 PPSUGEOXQINUSA-AYAUWGRQSA-N 404.474 2.850 0 1 HFAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@H]2[C@H]1O 2356832767 ICZQHDLQLBVQOD-IIEWYGQQSA-N 416.566 2.559 0 1 HFAF O=C(Cc1cnc2ncnn2c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 12434654 DXDUYRWGYVHNIB-JOCHJYFZSA-N 409.453 2.717 0 3 HFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NC2CCCC2)C[C@H]1C 2459341 XPVPPLCKIGLIAP-SNVBAGLBSA-N 401.326 2.968 0 1 HFAF COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1 13472313 DSYBQTPGBPZMKO-UHFFFAOYSA-N 404.390 2.924 0 1 HFAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)OCO3)CC1 13679116 UBPODDPFCZVNDC-UHFFFAOYSA-N 411.502 2.756 0 1 HFAF NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1 13835315 YCCBTSYVUIATLE-UHFFFAOYSA-N 400.712 2.935 0 1 HFAF C[C@@H](NC(=O)CN)C(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl 26580333 VBKCBMAVSOIYKI-LLVKDONJSA-N 408.285 2.651 0 1 HFAF COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C 49933413 ZGMMCFCEPYTSLI-LICLKQGHSA-N 423.425 2.643 0 1 HFAF Cc1c2c(n3c1CCNCCOCCNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71296521 LHSUFRLOYYYVOY-UHFFFAOYSA-N 424.545 2.614 0 1 HFAF CC(=O)NCCn1c(-c2cccnc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185632 DCLYPBPCVMYISV-UHFFFAOYSA-N 405.437 2.776 0 1 HFAF Cc1ccc(-c2csc(N3C[C@@H](O)C[C@H]3C(=O)NC[C@@H]3CCCO3)n2)cc1C 82194310 SMPKITOAIPOGJV-LNLFQRSKSA-N 401.532 2.662 0 1 HFAF Cc1n[nH]c(N)c1-c1nc2cc(F)c(S(=O)(=O)NCc3ccncc3)cc2s1 114400854 AYMNDSCQMZZEPC-UHFFFAOYSA-N 418.479 2.590 0 1 HFAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CNCC(=O)O)cc2C)ncn1 143950497 XXYNEZWTIVJUGG-UHFFFAOYSA-N 411.506 2.838 0 1 HFAF NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1nc(-c2ccccc2)cs1 223208844 LRYQCSHWHMMYST-QWHCGFSZSA-N 410.507 2.519 0 1 HFAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@@H](O)Cn3ccccc3=O)c2F)cn1 224549380 VRPCYMBDJYJEIL-HNNXBMFYSA-N 410.449 2.734 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)cc(C)c3[nH]2)[C@H](C)O)cc1 586939531 VSSNNFIXQSJCFT-GTNSWQLSSA-N 409.895 2.934 0 1 HFAF CCC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H]1C 2356382485 CAFPEYWNLASVHQ-SKKJIMRVSA-N 400.556 2.570 0 1 HFAF Cc1noc(C)c1Cn1c(C)c(C(=O)NCc2ccc3c(c2)OCCO3)sc1=O 61905791 JOFIKYAMTNRKLQ-UHFFFAOYSA-N 415.471 2.573 0 3 HFAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1 2337198 ZLWUGVSKADTVOZ-QHAWAJNXSA-N 423.465 2.834 0 1 HFAF CC1(C)C(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2[C@@H](n2ccccc2=O)[C@@H]1O 3775893 IOTAGXBWFZMIFJ-IRLDBZIGSA-N 423.490 2.854 0 1 HFAF C[C@H](CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2 7007297 ALNNOYFQTDPLRZ-CYBMUJFWSA-N 416.474 2.852 0 1 HFAF Cc1cc(C(=O)NC[C@H]2CCC3(CCN(Cc4cc(F)ccc4F)CC3)O2)n(C)n1 11814272 MQSDRQRFRQYXEX-GOSISDBHSA-N 418.488 2.950 0 1 HFAF COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H]1Cc1nc(C(=O)O)cc3c4ccccc4n(c13)[C@@H]2C 14414398 LZGVQMDOYIHEME-CNMUKKLKSA-N 408.410 2.643 0 1 HFAF biogenic COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CCC[C@H](O)C3)cc2)cc1 36089054 SMIPFSAKTAQFJC-ABSDTBQOSA-N 419.499 2.645 0 1 HFAF CC(=O)OC[C@H]1O[C@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 49021140 IWWRQXBJTJDXFB-KQTLUZQSSA-N 422.648 2.596 0 1 HFAF C[C@H]1CCN(c2ncc3ccccc3n2)CCN1C(=O)c1ccccc1-n1nccn1 49046504 BZCVKCOKZBGXCF-KRWDZBQOSA-N 413.485 2.952 0 1 HFAF O=C(Nc1ccccc1F)N[C@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@@H]1CO 95903297 OPBBSHJETOYELU-AYOQOUSVSA-N 407.486 2.552 0 1 HFAF CC(=O)N1CCC[C@H](c2cccnc2OC2CN(C(=O)c3nc4ccccc4[nH]3)C2)C1 96168878 QCXRRTPEWMJYEZ-INIZCTEOSA-N 419.485 2.587 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC)[C@@H](C(=O)NC2CCCCC2)[C@@H]1CO 100141682 ONWVWZPAJNDQEU-VOLRUDJOSA-N 413.562 2.704 0 1 HFAF Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(=O)NCc1ncco1 103233530 AEUQDGBKRPRYKM-UHFFFAOYSA-N 415.450 2.951 0 1 HFAF C[C@@H]1Cc2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)nc3n2C)CN1 142045423 FNOOPYDJJALXRZ-MRXNPFEDSA-N 421.520 2.638 0 1 HFAF COc1cccc(CNc2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cn2)c1 199938757 WTFSJOAAFNNFOW-UHFFFAOYSA-N 401.492 2.853 0 1 HFAF CC[C@@]1(O)CCc2c(cc3cc4c(c(O)c3c2O)C(=O)CC[C@H]4O)[C@H]1C(=O)OC 211268153 HGFBNXFMFYYSTI-JVJLVOBOSA-N 400.427 2.605 0 1 HFAF C[C@@H](NS(C)(=O)=O)c1ccc(CNC[C@@H]2CO[C@@H](c3ccccc3)CO2)cc1 299834618 UUYFTPQRKFZMBY-MAODMQOUSA-N 404.532 2.543 0 1 HFAF O=C(/C=C/c1ccccc1)N[C@@H](COC(=O)c1cccnc1)C(=O)NC1CCCCC1 653793938 MZGHNYCFGOFIFS-ARKBFRDHSA-N 421.497 2.886 0 1 HFAF Cn1nc(C(F)(F)F)c([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c1O 962957757 CNHUZVOCVUDKOV-WRWORJQWSA-N 411.714 2.764 0 1 HFAF O=C(NCc1ncccc1F)c1csc(CCCN=c2[nH]c3ccccc3[nH]2)n1 1857563660 UUPYLRCFRJWIGO-UHFFFAOYSA-N 410.478 2.950 0 1 HFAF O=S(=O)(NCCO)c1ccc(-c2ccc3nccc(-c4ccncc4)c3n2)cc1 1857637701 GVZAKRZKZMAOHT-UHFFFAOYSA-N 406.467 2.629 0 1 HFAF CC(=O)O[C@]12CC[C@](C)(O)C=C[C@@]13CC[C@H]2[C@@](C)(C=CC=C(C)C(=O)O)OC3=O 2356650329 AROWACRIPDBCHW-VBVPVEISSA-N 404.459 2.688 0 1 HFAF CC[C@@H]1CN(CCC(=O)NC[C@@H]2CC(=O)N(CC)C2)Cc2ccc(Cl)cc2O1 39355562 FJCUZAKKUVFKAK-MAUKXSAKSA-N 407.942 2.688 0 1 HFAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCCC(C)C)c2cc1OC 82130367 ISLBRFKVTCWWHM-AWEZNQCLSA-N 401.511 2.807 0 1 HFAF O=C(c1ccc(C(=O)N2CCC3(CCNC3)CC2)cc1)N1CCC(N2CCCC2)CC1 96284346 TUICSVNZJCNGID-UHFFFAOYSA-N 424.589 2.603 0 1 HFAF NC1=N[C@@](c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226098166 BXUQSRLUYWAIIQ-IOHHAYIISA-N 424.354 2.973 0 1 HFAF CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccc(OC(F)F)cc2)CC1 299819863 GDUUTLYCUXTGQM-JOCQHMNTSA-N 408.405 2.951 0 1 HFAF COc1ccc(C[C@@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1C(=O)O 473119704 BJVDWQZPVVKZEI-GFCCVEGCSA-N 402.399 2.853 0 1 HFAF Cn1nc(-c2nc3cc(F)c(F)cc3[nH]2)c(I)c1C(=O)O 587180513 SRTVWCJTERPWNY-UHFFFAOYSA-N 404.114 2.544 0 1 HFAF CCOC(=O)CC[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593807 FBUXZLBNVFKVEY-PGRDOPGGSA-N 414.410 2.999 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)N1 587751255 LTZMPPXTVCVDBZ-WLRWDXFRSA-O 419.274 2.944 0 1 HFAF C=CC(=O)N1CCC[C@@H](Nc2ncnc(NC)c2C(=O)c2ccc(OCC)cc2)C1 653826059 DCLZPNZUAUTOIV-MRXNPFEDSA-N 409.490 2.737 0 1 HFAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@@H]2NCCc3c2c(C(C)C)nn3C)c1C 962917108 KVHBLWHTHYALCE-JOCHJYFZSA-N 414.598 2.795 0 1 HFAF COC(=O)c1noc(C)c1[C@@]1(c2ccccc2)NCCc2ccc(C(=O)N(C)C)cc21 962931562 OEDYHJKALPMDQR-DEOSSOPVSA-N 419.481 2.909 0 1 HFAF Cc1cc2c(cc1O)[C@](c1ccccc1)(c1cnc(=S)n(C)c1N)N[C@H](C(=O)O)C2 963469888 LJDYHGGYMPBZEQ-HTAPYJJXSA-N 422.510 2.637 0 1 HFAF Cc1ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)Nc2ccc(C(=N)N)cc2)cc1 1857637633 LCLUOZHEHSDWOK-IBGZPJMESA-N 416.547 2.953 0 1 HFAF CNC(=N)NC[C@]1(C)[C@H]2CC3=C(C(=O)O)[C@H](O)C[C@]31[C@H](C)C[C@H]2Cc1ccccc1 2356368806 AGPHWDLCBJODIM-RQCREAAFSA-N 411.546 2.787 0 1 HFAF COCCc1ncc(CN2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)cn1 12476172 QTYIJKFBGNNQCC-UHFFFAOYSA-N 420.517 2.702 0 3 HFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)N[C@]21CCCN(Cc2ccccc2)C1=O 61921257 DMQSWEZMILWXPD-QTDDQOEGSA-N 417.509 2.513 0 3 HFAF CC(=O)N[C@@H](C(=O)O[C@@H](/C=C/C=C\C=C\C(=O)O)[C@]1(C)CO1)[C@@H](C)c1ccccc1 13309511 HGSOUJPIFSDBKJ-VXJPVCMNSA-N 413.470 2.749 0 1 HFAF in-man CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 34046164 LXIGLGUCCYVSKA-FAWZKKEFSA-N 411.542 2.998 0 1 HFAF COc1ccccc1CNC(=O)C[C@@H]1CCCCN1c1ccnc(-n2ccnc2)n1 35274908 MQLMLAGRRODONI-SFHVURJKSA-N 406.490 2.736 0 1 HFAF COc1cc(OC)cc([C@@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)c1 45245677 CBNHXDOKEOKEKH-NRFANRHFSA-N 416.430 2.969 0 1 HFAF Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N(C)C)C2=O 73139528 QTCAWQMHWREMFJ-UHFFFAOYSA-N 407.301 2.867 0 1 HFAF CN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1 95879520 BMSGKUPVTHTVMZ-YXPKMTABSA-N 415.493 2.747 0 1 HFAF COc1cc2cc([C@@H]3SC(NC(C)=O)=NN3C(C)=O)c(Cl)nc2cc1OC 98083028 ORHPDNZCCDWMAW-INIZCTEOSA-N 408.867 2.906 0 1 HFAF COC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 101693300 VREDYRHKGZWDKN-GASCZTMLSA-N 410.474 2.935 0 1 HFAF CNC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 150265195 ISMFUBFKPVBDDF-HNNXBMFYSA-N 424.492 2.606 0 1 HFAF CS(=O)(=O)Nc1ccc(CNC(=O)N[C@@H]2CCOc3ccc(F)cc32)cc1F 169704445 NKALGIJVQUIAMA-OAHLLOKOSA-N 411.430 2.659 0 1 HFAF CS(=O)(=O)Nc1ccccc1Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586950522 YKYFTKRKCWRFBM-UHFFFAOYSA-N 405.789 2.939 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2c1 586951379 ZHQANPYTWXWQIH-UHFFFAOYSA-N 422.532 2.632 0 1 HFAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(I)cnc2[nH]1 587223316 BRUWFLMBBHQTKM-JTQLQIEISA-N 422.226 2.646 0 1 HFAF CCOC(=O)C[C@]1(c2nccn2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574489 BFMPGLLTKYRGFH-GCJKJVERSA-N 408.410 2.936 0 1 HFAF Cc1nc(=O)c2c(C)nc(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cn3)n2[nH]1 1772650776 FJWHNUHUIHXRPG-UHFFFAOYSA-N 403.368 2.824 0 1 HFAF C[C@]12C[C@H](c3ccc(N)cc3)CC[C@@]1(O)Cc1c(cc3oc(CO)cc(=O)c3c1O)O2 2356304571 ROQCTIVJIMNTAE-CRPXVTAWSA-N 423.465 2.966 0 1 HFAF C[C@@]12C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N1CCc1c2[nH]c2ccccc12 2110922 WZNFQFNSXSGNSH-HSZRJFAPSA-N 403.438 2.539 0 1 HFAF biogenic CO[C@@H](CCc1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 26248729 UHLHJORQHNRXDI-SFHVURJKSA-N 403.523 2.658 0 1 HFAF COC(=O)[C@@H]1[C@@H](c2ccc(N)c(I)c2)C[C@H]2CC[C@@H]1N2C 56727968 MVPPCIDUAFXDAL-HKCMKHECSA-N 400.260 2.613 0 1 HFAF CN1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccc(F)cc2)CC1 73170149 IMMUFMUHMUKASK-HXUWFJFHSA-N 400.494 2.628 0 1 HFAF O=C(Nc1ccccc1)N1CC[C@]2(OCCN2S(=O)(=O)c2ccccc2)[C@H](F)C1 73385894 JSJWQXSSQJPVPR-QUCCMNQESA-N 419.478 2.680 0 1 HFAF OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O 95561120 MLJXWWZMDODOIP-OBZYLPMUSA-N 411.845 2.516 0 1 HFAF CC(C)n1cc(C2=NCc3ccnc(OC4CCOCC4)c32)cc1C(=O)NC1COC1 96175983 ZLEYBVITBAIEIK-UHFFFAOYSA-N 424.501 2.501 0 1 HFAF CCOC(=O)c1cnc(N2CCN(C(=O)NC(=O)c3ccccc3)CC2)c(Cl)c1 96272840 SZHFRZGIAFQSRX-UHFFFAOYSA-N 416.865 2.584 0 1 HFAF CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C2NS(=O)(=O)C=CN2C=CC1 169691966 RCUDPICRFKLOCY-UHFFFAOYSA-N 400.287 2.787 0 1 HFAF N=C(O)n1cc(NC(=O)N2[C@H](C(=O)NCc3cccnc3)C[C@H]3C[C@H]32)c2ccccc21 473171427 WJBLVIOZBZQDOO-ZMYBRWDISA-N 418.457 2.688 0 1 HFAF O=C(O)c1cc(F)cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc12 586945748 AXLITJLUZHSOBS-CYBMUJFWSA-N 419.434 2.525 0 1 HFAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4nc(Br)c[nH]c-4n3)cc12 587038876 UHBUBQVMOVKDNN-ZETCQYMHSA-N 420.296 2.815 0 1 HFAF CC1=C(c2ccc3nc(CCNC(=O)OCc4ccccc4)[nH]c3c2)NNC(=O)C1 587228115 IQUBSEYOWIRGBZ-UHFFFAOYSA-N 405.458 2.787 0 1 HFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1 587229051 ZLPCNETVEKBZTH-UHFFFAOYSA-N 407.430 2.946 0 1 HFAF COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C)cc(N)c2O3)cc1 587409970 OUZZJGMMKIHHJY-UHFFFAOYSA-N 416.499 2.775 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CCNC(=O)c4[nH]c(Br)cc41)[C@@H](C2)C3=O 587418221 SSYGZYHYNDULOJ-VOJFVSQTSA-N 403.232 2.562 0 1 HFAF CCOC(=O)c1c(NC(=O)C[C@@H]2SC(=N)NC2=O)sc2c1CCC(C)(C)C2 653779512 ILKPCEUMMWYGGE-JTQLQIEISA-N 409.533 2.935 0 1 HFAF O=C([C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1)N1CCCCC1 1772575515 YMNFXPJEGRYREK-IYXIZZNPSA-N 420.509 2.763 0 1 HFAF COc1cccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)c1 1772615312 NJTIMZKNYJOLEW-FHWLQOOXSA-N 401.536 2.603 0 1 HFAF COc1cc(O)ccc1N1CCN(C[C@@H](O)COc2ccc(O)c3ccccc23)CC1 1857541654 BODDJRGEEZVXMH-GOSISDBHSA-N 424.497 2.822 0 1 HFAF O=C(/C=C/c1ccc(Cl)cc1)NC[C@H](NC(=O)OCc1ccccc1)C(=O)O 2178319830 BRYMCZAIUGSALX-YRYLYKBFSA-N 402.834 2.849 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cnc3ccccc32)[C@@H]1O 2356297212 QAVBEMXBQJJXGA-FQBWVUSXSA-N 414.849 2.537 0 1 HFAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@@H]3[C@H](O)C[C@@H]12 2356494252 WWNAKNLFTIEHKX-OKOXYQISSA-N 421.578 2.776 0 1 HFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1)NCC1CCCCC1 95677805 PGYGWAGYUXBZHY-XUVXKRRUSA-N 419.497 2.718 0 3 HFAF COc1nc(O[C@@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)nc2c1CCO2 13756059 OQVTWUJKWGKZHT-SFHVURJKSA-N 422.437 2.842 0 1 HFAF COc1ccc(CNC(=O)c2cc(C[C@H]3SC(=O)NC3=O)ccc2OC)cc1 27561954 XWNXUIXIJGHBCG-QGZVFWFLSA-N 400.456 2.528 0 1 HFAF O=S1(=O)c2ccccc2S(=O)(=O)N1c1ccc(NCc2ccccn2)cc1 73196397 KYHPUGUHKOVFGX-UHFFFAOYSA-N 401.469 2.591 0 1 HFAF CCC(CC)CNc1c2n(c(=O)n(CCOC)c1=O)C[C@H](Cc1ccccc1)N2 82205175 XASULNNKHHCUNJ-SFHVURJKSA-N 400.523 2.541 0 1 HFAF O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2c(Cl)cccc2Cl)N1 95582862 IYUDSNPHEYAMMH-NXEZZACHSA-N 412.214 2.793 0 1 HFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@H](CO)O1)c1ccc(F)cc1 95676219 UXWKWPDPCRHNPI-AQNXPRMDSA-N 406.498 2.551 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-c4ncccn4)C[C@H]3C2)n1 116821676 OMBLRCRKYLUHNF-IRXDYDNUSA-N 418.476 2.898 0 1 HFAF CS(=O)(=O)N(CCCCCCC(=O)O)CCC[C@@H](O)COc1ccccc1F 139914779 RQMVCTMPKAMGDE-MRXNPFEDSA-N 419.515 2.642 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CCN(C(=O)c4ccccc4-c4ncccn4)C[C@H]32)n1 145516803 IYMMQDYNDIQIHJ-YLJYHZDGSA-N 400.486 2.901 0 1 HFAF C[C@]12CC[C@@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@@]12O 194817478 IBXGFVOYNLQTCB-VYXIFGSMSA-N 418.530 2.756 0 1 HFAF CC(C)=CCOc1ccc(C2=C(CC(C)C)C(=O)N([C@@H](CO)C(=O)O)C2=O)cc1 220673222 QNUMWZVNTAHIME-SFHVURJKSA-N 401.459 2.646 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(Br)cn1 221679700 PUDVPUCKGIGHBC-GIPNMCIBSA-N 408.256 2.513 0 1 HFAF COC(=O)c1cc(C[C@H]2COc3cc(OC)c(OC)c(OC)c3C2=O)ccc1OC 473128330 ZCVCUVRUPGQUOU-ZDUSSCGKSA-N 416.426 2.942 0 1 HFAF O=S(=O)(O)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1 587112551 AOMBVUWWOROQJE-UHFFFAOYSA-N 424.364 2.530 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C1)O2 587393012 AUOJCJQLPJAXQB-JTSKRJEESA-N 410.426 2.777 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CC(=O)O)c1ccccc12 587769002 LQQIPAMCHUGWNO-OVWNDWIMSA-N 419.250 2.797 0 1 HFAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2F)on1 1857750692 FQXMELDQECUWJO-KRWDZBQOSA-N 400.410 2.675 0 1 HFAF CCc1nn([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc3occc3n12 4918613 UWYAXSBSEMHHGH-INIZCTEOSA-N 419.485 2.714 0 3 HFAF COc1ccc([C@@H](c2cc(OC)c(OC)c(OC)c2)N2C(=O)CC[C@@H]2C(=O)O)cc1 1645042 KUFJVCRFANWHDT-UZLBHIALSA-N 415.442 2.886 0 1 HFAF O=C1NC[C@H](NC(=O)C(F)(F)F)c2c(Br)sc(Br)c21 1655012 HVJAGTNSWWOBPY-REOHCLBHSA-N 422.020 2.736 0 1 HFAF COc1ccc2nc(NC(=O)CCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](CC5)[C@@H]4C3=O)sc2c1 4556084 RDNMDIRVDNJRNC-CMKMFDCUSA-N 411.483 2.831 0 1 HFAF CCOC(=O)Nc1cc2ncc(CNc3ccc(C(=O)OCC)cc3)nc2c(N)n1 5808787 KQIVMXKSSIPEBY-UHFFFAOYSA-N 410.434 2.964 0 1 HFAF COc1cc(C(=N)N)ccc1OCCCCCOc1ccc(C(=N)N)cc1OC 5999160 TYWWXLGHQBRSIH-UHFFFAOYSA-N 400.479 2.900 0 1 HFAF COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCC/C(S)=N/1 13559805 FLYVCGVCHQQJQY-LBPRGKRZSA-N 413.517 2.763 0 1 HFAF O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 13612278 RWWBIGYMQIDTCU-UHFFFAOYSA-N 405.288 2.736 0 1 HFAF O=C(O)c1cccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1 73224019 RKOMEKVKFTXSIZ-UHFFFAOYSA-N 408.520 2.625 0 1 HFAF CC(C)NC(=O)c1nn(-c2ccc(OCCCF)cc2)c(=O)c2c(N)scc12 96929709 MAFVYFZHJTWOIY-UHFFFAOYSA-N 404.467 2.906 0 1 HFAF C[C@@H](O)CNc1ncc(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)c(C2CCCC2)n1 101585140 AMSDAXGEMBQOCX-ZXFDULDNSA-N 414.550 2.596 0 1 HFAF CCOc1ccc(-c2nn(-c3ccccc3)cc2C2=NO[C@@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 101851084 OJHXMTTXBGABCH-RXVVDRJESA-N 416.437 2.656 0 1 HFAF CSc1ncc2c(n1)S[C@H](C(=O)N1CCN(c3cccc(Cl)c3)CC1)C2=O 104669959 QLODQTLLFARKFT-HNNXBMFYSA-N 420.947 2.858 0 1 HFAF Cc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCO)c(OCCO)c1 169348244 TZRAKNUSEBSQQN-VQHVLOKHSA-N 424.497 2.522 0 1 HFAF CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(C(F)(F)C(F)(F)F)no2)CC1 261161055 QVYURKZCMUFWFG-KYZUINATSA-N 406.377 2.634 0 1 HFAF COc1ccc2c(=O)n(-c3ccc(I)cc3F)c(=O)oc2c1 299822076 OJWAQHYIHVSASE-UHFFFAOYSA-N 413.142 2.696 0 1 HFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)s1 587024031 KUPHTVUTZUGFCR-UHFFFAOYSA-N 401.374 3.113 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(C(=O)O)cc2[nH]1 587128025 HIMAAVXUZASVNE-UHFFFAOYSA-N 405.336 2.685 0 1 HFAF Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3cc(Cl)ccc32)n[nH]1 618005653 WHUHLZJEZRCVOQ-UHFFFAOYSA-N 423.860 2.535 0 1 HFAF CC1(C)C(=O)Nc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc21 653701700 JXDVZJCIYBVVMX-UHFFFAOYSA-N 410.293 2.984 0 1 HFAF CCOC(=O)c1cn(CC)c2cc(-n3cc(C4(O)CCCCC4)nn3)ccc2c1=O 653804998 MKVZQEFVHMVRPT-UHFFFAOYSA-N 410.474 2.931 0 1 HFAF O=C(NC1C[C@H]2COC[C@@H](C1)N2C(F)(F)F)c1cn(CC(F)F)c2ncccc12 1772610395 SPZOFTGHVQCJJC-YOGCLGLASA-N 418.366 2.783 0 1 HFAF O=C(Nc1ncc2c(OCc3ccncc3)n[nH]c2c1F)N[C@H](CO)c1ccccc1 1772645139 SSFTVLDDLPYLON-MRXNPFEDSA-N 422.420 2.926 0 1 HFAF CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O 2934174 BIBFAJNEBAYEMB-FQEVSTJZSA-N 411.477 2.987 0 3 HFAF CCN(CC)c1c(C)nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn12 61895781 NWAWOJBIYVITFE-UHFFFAOYSA-N 409.490 2.680 0 3 HFAF COc1ccc(NC(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1S(=O)(=O)N(C)C 8352234 FRDKLOFMCDNNKK-XFKLWTPLSA-N 422.547 2.605 0 1 HFAF O=C(NCc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 12604719 OKGOUGCOJJAEQX-MTFMMBMASA-N 422.441 2.610 0 1 HFAF biogenic COc1cc2nc(N[C@@H]3CCCC[C@H]3NC(=O)c3ccco3)nc(N)c2cc1OC 13826082 MSGBLZQFUURDGG-ZIAGYGMSSA-N 411.462 2.975 0 1 HFAF CCCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)COC)ccc3C)c2c1C 14974279 JFZDUDLKSMDQJF-UHFFFAOYSA-N 410.478 2.814 0 1 HFAF N[C@H]1CN(c2cc(N3CCCCC3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F 36310924 KBWXLLHNQFFDNO-DYVFJYSZSA-N 405.424 2.732 0 1 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ncccc2c1 40953219 AQBINFRWIVSTNH-UHFFFAOYSA-N 415.497 2.945 0 1 HFAF CC(C)NC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(N)scc12 49784471 HEPDQLDMUXTHSQ-UHFFFAOYSA-N 407.293 2.930 0 1 HFAF CC(C)Oc1ccc(-c2cncc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1 84742447 AEYMCQCOKHXTEC-UHFFFAOYSA-N 402.280 2.587 0 1 HFAF in-vitro Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2 102387294 KSYMPXAPVHFASU-VQHPVUNQSA-N 422.547 2.942 0 1 HFAF O=S(=O)(c1ccccc1Cl)N1C=Cc2cc(Br)sc2B1O 195063327 SEWDCFSRSSJARW-UHFFFAOYSA-N 404.503 2.527 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(CCc2ccccc2)no1 221670214 LXDWPRMFMLFXHK-IIAWOOMASA-N 424.461 2.524 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C)nc3[nH]2)C(C)C)cc1 586939854 XWRMFWZQRDVUEM-SFHVURJKSA-N 415.519 2.578 0 1 HFAF Nc1nc(O)c2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2n1 587001517 ZBTGTWCZHOPGFL-UHFFFAOYSA-N 412.251 3.077 0 1 HFAF O=C1C[C@H](Cc2nc3c(O)nc(S)nc3[nH]2)c2c(Br)cccc2O1 587004535 WDXONAHHOOXWFE-LURJTMIESA-N 407.249 2.745 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)c(F)c2)(C(O)O)N1 587724515 IRAIOFWCSXYUNX-WNWIJWBNSA-N 402.210 2.955 0 1 HFAF CC(C)[C@]1(CS(=O)(=O)N(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587840964 OGJJWQXMFXWHFW-BZNIZROVSA-N 407.349 2.865 0 1 HFAF CC(=O)c1ccc2c(c1)[C@@](C)([C@@H]1COCCO1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636277 VWLYVWOMCXNKJV-SPEDKVCISA-N 419.474 2.766 0 1 HFAF CCOC(=O)[C@]1([C@H]2CCCC2=O)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962695016 BZWOCAHMDLIDJJ-KQYVJACZSA-N 417.355 2.571 0 1 HFAF COc1ccc([C@@]2(CCCCC(=O)O)NCCc3ccc(C(=O)N(C)C)cc32)cn1 962929151 GYZGEXCPFFWPQR-HSZRJFAPSA-N 411.502 2.826 0 1 HFAF CCOC(=O)[C@@]1(CC(=O)C2CCCCC2)NCCc2ccc(C(=O)N(C)C)cc21 962931552 OACKTZHWXJKJPJ-QHCPKHFHSA-N 400.519 2.832 0 1 HFAF CCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)cc(OC)c3)cc2)C1=O 1772587775 VXKUAOLGRRYHQR-UHFFFAOYSA-N 406.460 2.733 0 1 HFAF COc1ccc(CN2C[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)[C@@H](C)C2)cc1 1772588382 KURKKPDBLFUIGX-HNAYVOBHSA-N 423.517 2.556 0 1 HFAF O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H](c2nc3ccc(F)cc3[nH]2)C1 1857775241 CWWNNIWXPKNQTB-LBPRGKRZSA-N 403.435 2.999 0 1 HFAF Cc1ccc2nc3n(c2c1)[C@H](CN(Cc1cnn(C)c1)Cc1cnn(C)c1)COC3 2356308796 YUWKRNVNNWEDDI-LJQANCHMSA-N 405.506 2.585 0 1 HFAF CCC(CC)C(=O)N1CCN2[C@@H](CN(C(=O)NCc3ccccc3)CC2(C)C)C1 2356367112 WKNAINRAWAZKBY-HXUWFJFHSA-N 400.567 2.939 0 1 HFAF COc1ccccc1CN1C[C@H](C(=O)N(C)C[C@H]2CCCN3CCCC[C@H]23)CC1=O 2356762012 ROLNIKUSFKSQFW-HMXCVIKNSA-N 413.562 2.767 0 1 HFAF O=C(C1CCC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21 4001625 NMHLSJWHWXOVII-UHFFFAOYSA-N 414.483 2.948 0 3 HFAF COc1ccc2nc(CNC(=O)[C@@H]3CCC(=O)N(CCc4ccccc4)C3)[nH]c2c1 12301535 BNYHONVSYOAPNK-QGZVFWFLSA-N 406.486 2.669 0 3 HFAF CCOc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)NC[C@@H](O)CO 773810 SMUOVTOXXHJRSL-OAHLLOKOSA-N 400.406 2.629 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)[C@H]1Cc2ccccc2O1 26989799 AUEOMLCYRULVAZ-KLKNILFNSA-N 400.471 2.675 0 1 HFAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H](O)[C@@]2(C)O)[C@@]2(C[C@H](c3ccoc3)O[C@@H]2O)[C@@H]1C 38245857 GZVVOAJUBYETCL-YRNOAYDYSA-N 408.491 2.546 0 1 HFAF Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(C(F)(F)F)c2)c1 64448968 GBPMVSCCYQKGHL-LPHOPBHVSA-N 407.484 2.501 0 1 HFAF COc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)N2CCOCC2)cc1 72119719 VJPSATBTZVJSFM-KOSHJBKYSA-N 408.498 2.514 0 1 HFAF COc1cc([C@@H]2C3=C(COC3=O)Nc3cc4c(c(OC)c32)OCO4)cc2c1OCO2 73196842 DLKHGYCKOWOIKO-HNNXBMFYSA-N 411.366 2.530 0 1 HFAF CCC(=O)N1CC2(C1)[C@H](c1ccc(-c3cccc(OC)c3)cc1)[C@@H](CO)N2C(C)=O 95794630 BBYUHGUIIBEALQ-FYYLOGMGSA-N 408.498 2.660 0 1 HFAF COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3C(=O)NC(C)C)cc1 95894741 ZFSASZLDLYDYGX-HKBOAZHASA-N 409.486 2.602 0 1 HFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cc4cccccc-4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O 96271998 NXDMHNUITWCVIK-ZQGJOIPISA-N 414.885 2.551 0 1 HFAF CC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C[C@@H](O)[C@@H]3O)[C@H]12 118917925 UOLLWPKEKVQFPK-ISDWATNKSA-N 408.535 2.834 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146738725 OBDABMYIQCEIPF-UHFFFAOYSA-N 401.488 2.573 0 1 HFAF Cn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(O)c2ccccc21 169312685 RSCJWRHULWSVAD-UHFFFAOYSA-N 405.498 2.886 0 1 HFAF CN(C)S(=O)(=O)CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586932237 XDIOEIZBPMMFTJ-UHFFFAOYSA-N 416.219 2.658 0 1 HFAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)ncc(F)c3[nH]2)c1 586936236 OGXSRRWMFFXTFQ-UHFFFAOYSA-N 402.249 2.541 0 1 HFAF O=C1C[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)CN1Cc1ccc(F)cc1F 587150348 SPKCLQXSZWOQSF-NSHDSACASA-N 407.398 2.604 0 1 HFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(F)c(F)ccc2[nH]1 587180731 YCIGHOANBRWTDQ-UHFFFAOYSA-N 404.114 2.544 0 1 HFAF COc1ccc(Br)cc1-c1nc2nc(O)nc(O)c2cc1CC(=O)O 587367138 TZLLVHHBZISUDB-UHFFFAOYSA-N 406.192 2.501 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@H](C)C(=O)O)N[C@H](C)Cc1ccc(F)c(Br)c12 587760061 NUVUBXCCAOUQPC-RJFHMIALSA-N 411.271 2.927 0 1 HFAF CS(=O)(=O)c1ccccc1[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962714319 OHMYVVYPZQXIBZ-HOCLYGCPSA-N 417.380 2.936 0 1 HFAF COc1ccc2c(c1OC)[C@@]1(CCOC[C@@H]1F)N(C(=O)c1ccccc1N)CC2 963134275 BYZLHBKSLDVOJW-AVRDEDQJSA-N 400.450 2.938 0 1 HFAF C[C@]1(C2(F)CC2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963701715 HZFDMFIOSANDKQ-CNNODRBYSA-N 412.461 2.517 0 1 HFAF O=C(NCc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 2356846116 OKGOUGCOJJAEQX-NBYUQASBSA-N 422.441 2.610 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2ccc3ccccc3c2)C1 61908406 VMCZOERKPMKMTE-OAQYLSRUSA-N 400.500 2.691 0 3 HFAF CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(O)C[C@@]2(C)CC[C@@H]1N(O)c1ccc(C(=O)NCCO)cn1 169295812 PRTWBOPTBXPVPM-BRZWXCIUSA-N 417.550 2.745 0 3 HFAF O=C(NCCC1=CCCCC1)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 5068050 QDKPNPHKQGIAJJ-INIZCTEOSA-N 420.560 2.851 0 1 HFAF CC[C@H]1CN(CC(=O)NCc2n[nH]c3c2CCCCC3)Cc2cc(OC)ccc2O1 11784203 DQRONYYCYYPDPI-KRWDZBQOSA-N 412.534 2.977 0 1 HFAF COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)c(OC)c(OC)c1OC 15271870 OITYQALEAYIBHE-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic COc1ccc(N2C(=O)[C@H](OC(C)=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 26173222 QNGSLMVJMZWFJI-AZUAARDMSA-N 401.415 2.741 0 1 HFAF COc1ccccc1N1CCN(c2nc3[nH]nc(NC(=O)C4CC4)c3cc2F)CC1 28975941 AHQXHBMJSZAQKR-UHFFFAOYSA-N 410.453 2.781 0 1 HFAF COc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(F)ccc(C)c3F)cc2N)cc1 45316802 URHRILRJEUPNTF-UHFFFAOYSA-N 423.397 2.517 0 1 HFAF Cc1ncccc1Oc1ncnc(O[C@@H]2[C@H]3CO[C@@H]2CN(C(=O)OC(C)C)C3)c1C 71318463 CUSGJPDCMHXABC-KBAYOESNSA-N 414.462 2.904 0 1 HFAF O=C(NCCCN1CCCC1)[C@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085350 YDWYGQLDIDHJQA-MRXNPFEDSA-N 402.520 2.610 0 1 HFAF Cc1noc(C)c1CN1C(=O)N(c2cnn(Cc3c(C)noc3C)c2)C(=O)C1(C)C 115732973 SWWMNTHYUKOJAT-UHFFFAOYSA-N 412.450 2.888 0 1 HFAF CC(=O)OCC1(COC(C)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346256 IQNMVQDDJRDPEZ-LJQANCHMSA-N 402.374 2.755 0 1 HFAF C[C@H](NC(=O)OC(C)(C)C)[C@H]1COCC[C@@]12N[C@H](C(=O)O)Cc1cc(F)ccc12 962763325 KCYKMZDSFRXPBR-PLRCWCRUSA-N 408.470 2.570 0 1 HFAF O=c1c([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c(N2CCOCC2)nc2ccccn12 963114623 VFVDDPSUOCPVQW-AVRDEDQJSA-N 420.488 2.780 0 1 HFAF CCOC(=O)C[C@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963471399 OEDQUZUALFURAN-HRAATJIYSA-N 405.397 2.775 0 1 HFAF CN(C)C/C=C/C(=O)Nc1cccc(CN2CCC(C(=O)NC(C)(C)C)CC2)c1 1772616518 OFDJOKGXFHGTSD-JXMROGBWSA-N 400.567 2.870 0 1 HFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCCCC2)C[C@@H]1C 2459397 MEAKPSSBENBXDR-NSHDSACASA-N 401.326 2.921 0 3 HFAF O=C(NCc1cccnc1)c1cc([C@@H]2CCCN(C(=O)c3cccc(O)c3)C2)on1 61926187 ZPSHUHVAROHABZ-QGZVFWFLSA-N 406.442 2.725 0 3 HFAF CC[C@H](C)NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1 101727391 GQAMUJDYCYMDEK-NSHDSACASA-N 400.508 2.673 0 3 HFAF CN1O[C@](C)(CC(=O)NCc2ccc3c(c2)OCO3)N=C1c1cc(F)ccc1F 205228817 CSJPAGWBWXBROW-HXUWFJFHSA-N 403.385 2.740 0 3 HFAF CC[C@@H](O)C[C@H]1CC[C@@H]([C@@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H]([C@@H](C)C(=O)O)O2)O1 15214816 JZCRGJSEBZCNAR-OILFMNDZSA-N 400.512 2.921 0 1 HFAF Cn1cccc1C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]12 25176259 MWPRXZHVSNQKCT-MJGOQNOKSA-N 420.494 2.719 0 1 HFAF biogenic CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3cccc(C#N)c3)c2=O)CC1 25429286 WWNFOAMZCHTPLA-CTNGQTDRSA-N 416.525 2.817 0 1 HFAF biogenic CC1=C(C(=O)OC[C@H](C)O[N+](=O)[O-])[C@@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26579878 OPHVIZFVHIQOSH-XHDPSFHLSA-N 418.362 2.717 0 1 HFAF CC(C)C[C@@H](/C=C/CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 28095761 QDSAUGWSENIMFL-CTDFLUCESA-N 401.507 2.750 0 1 HFAF Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ccsc2n1 45367893 KDSZIYBABLTQOY-UHFFFAOYSA-N 403.895 2.655 0 1 HFAF NCCCNCCNC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72178680 HWTJCQFESOMBLA-CQSZACIVSA-N 424.389 2.834 0 1 HFAF O=c1oc2cc3ncnc(NCc4ccccc4)c3cc2n1CCCN1CCOCC1 84726110 GPZYOXSTUTWPHB-UHFFFAOYSA-N 419.485 2.872 0 1 HFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C 95716846 BAHHXHYBMMJGFL-AVYPCKFXSA-N 401.482 2.669 0 1 HFAF COc1ccc(NC(=O)O[C@@H](c2ccc(OCCO)cc2)[C@H](CCO)OC)cc1 95784051 YNRCMEXYKPWFMM-PMACEKPBSA-N 405.447 2.754 0 1 HFAF CCc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccccc3)C2)nc(C2CC2)c1Cl 96173865 UREFRLNGLNBSHS-OYHNWAKOSA-N 424.936 2.898 0 1 HFAF O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1ccc(I)c(Cl)c1 101159968 NLRIPPAWGHYSJW-FIQHERPVSA-N 403.603 2.611 0 1 HFAF COc1ccc(NS(C)(=O)=O)c(-c2cc3cc(OC)ccc3n2S(C)(=O)=O)c1 169323468 CLRYMWACXWHNKQ-UHFFFAOYSA-N 424.500 2.505 0 1 HFAF CO[C@H](CO)Cn1ccc(Nc2cc(-c3ccccc3C)c(C)cc2OCCN)n1 584904817 PUPHJJGGIHFEJD-SFHVURJKSA-N 410.518 3.255 0 1 HFAF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1OCC(=O)N1CCC(O)CC1)O2 587396145 PSOISCNNEGPWBJ-OAQYLSRUSA-N 410.470 2.646 0 1 HFAF COC(=O)[C@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)OC(C)(C)C 587402375 ZQZHVPSYILSYKK-QVKFZJNVSA-N 404.463 2.854 0 1 HFAF Nc1ccccc1[C@]1(C[C@@H](N)C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576456 ORZIPOLCHMQMBX-ICPLQIHGSA-N 420.421 2.634 0 1 HFAF CCOC(=O)[C@H](C[C@]1(C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21)C(C)=O 962631421 KSNIZDCFCARFSV-VFVRVIDISA-N 417.380 2.558 0 1 HFAF O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CC[C@@]2(CCNC2)C1 1857631059 CTOKGTMWBWWEDJ-HSZRJFAPSA-N 406.461 2.891 0 1 HFAF COc1cc(O)c(C=CC(=O)NC2CCCCC2)c(OC)c1C[C@@H](O)C(C)(C)O 2356570528 LPYWPLVBVKPZIA-LJQANCHMSA-N 407.507 2.546 0 1 HFAF O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)c1ccc(Oc2ccccc2)cc1 61903091 JIJVRLSBUNDTMT-YESZJQIVSA-N 413.455 2.766 0 3 HFAF COc1ccc(C(=O)N2CCOC[C@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 61903619 LPMWUVVSGILSRD-FQEVSTJZSA-N 421.453 2.827 0 3 HFAF CC(C)(C)OC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H]1c1cccnc1 13144129 BRQQPZMKNJUDNH-DOWNOZBLSA-N 405.491 2.805 0 1 HFAF O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(Cl)c2)o1 34629585 KOGQPTVMWUURIW-UHFFFAOYSA-N 400.826 2.951 0 1 HFAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccn1 36088278 WXEWBVGLBRURRV-UHFFFAOYSA-N 402.393 2.700 0 1 HFAF CCN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 49048918 PUDOIQALSBSGES-UHFFFAOYSA-N 413.481 2.715 0 1 HFAF CS(=O)(=O)NC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1 63539786 LACOMQAWPSFXQC-UHFFFAOYSA-N 420.926 2.946 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95692784 IMTXHMNNEPVREU-CKJXQJPGSA-N 417.550 2.861 0 1 HFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C 95711099 XAOCIXPYQVKKOC-BXTJHSDWSA-N 401.482 2.669 0 1 HFAF C[C@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(F)ccc(F)c12 96921539 MHLUAQVEUDGLSM-ZDUSSCGKSA-N 419.453 2.981 0 1 HFAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCN(c3ccccc3)CC1)=N2 101770839 XCLJSJZSGLGAQL-MUUNZHRXSA-N 400.504 2.984 0 1 HFAF COc1ccc2c(OCc3nnc4ccc(-c5ccc(=O)n(C)c5)nn34)ccnc2c1 166068035 KOTOUGDLBUEWTE-UHFFFAOYSA-N 414.425 2.626 0 1 HFAF COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cc4)C[C@H]3C)nc21 222740209 MQKKAQLHMBBFHM-CQSZACIVSA-N 421.480 2.718 0 1 HFAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1 587396404 RNAHFVISDDOBBN-ASSNKEHSSA-N 404.463 2.711 0 1 HFAF O=C(O)c1ccc2c(c1)NC(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596764 RTWMXCIFVSWXIZ-HTAPYJJXSA-N 403.346 2.900 0 1 HFAF Cc1[nH]c2c(C)cc(Cl)cc2c1CCCN1C(=O)[C@@H]2[C@@H](N=CN2C)N(C)C1=O 587626812 IBBFCSPVFMQNGA-ROUUACIJSA-N 401.898 2.933 0 1 HFAF COC(=O)C(=O)C[C@]1(c2ccncc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587778421 NBPPKJLPNQFJMQ-JEOXALJRSA-N 421.266 2.893 0 1 HFAF C=C(C(=O)O)c1cc(O)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1O 587938046 YBVMYUDIEUCYCS-UHFFFAOYSA-N 422.279 2.501 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(-c3nccs3)n2)cc1OC(F)F 653667563 OXAOSEFLRBPTJI-QWRGUYRKSA-N 418.429 2.823 0 1 HFAF COC(=O)c1cccc(NC(=O)C[C@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)c1 962922900 KLCGIRPIQYGRKA-QHCPKHFHSA-N 409.486 2.565 0 1 HFAF COc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC(C)C 1772611926 CSBFGMUWSZZXNM-UHFFFAOYSA-N 415.538 2.768 0 1 HFAF O=C(O)c1cc(-c2nnc(O)n2-c2ccccc2F)c(O)c(Br)c1O 1772634227 BKCHJLWWCGMPIE-UHFFFAOYSA-N 410.155 2.651 0 1 HFAF CNCCCCOc1cc(NC(=S)NCCCn2cncc2C)ccc1OC 1857636937 MLVTVHSUWJEGOT-UHFFFAOYSA-N 405.568 2.955 0 1 HFAF COc1cccc(/C=C2\SC(=O)NC2=O)c1OCN1C(=O)c2ccccc2C1=O 1857775340 MMWYBKVQEPMJMY-DHDCSXOGSA-N 410.407 2.652 0 1 HFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCCC3)[C@H](O)[C@H]2[C@@H]1C 2356469934 HTVXSZNLZLEMDG-XYFVRYIISA-N 408.583 2.590 0 1 HFAF COc1cc2nc(C3CCC3)n(NC(=O)[C@@H]3CCC[C@H](OC)C3)c(=O)c2cc1OC 1365221 KFNHNXJPPJQSFF-CABCVRRESA-N 415.490 2.957 0 3 HFAF Cc1noc(C)c1CN1CCN2C=C(C(=O)NCCCc3ccccc3)OC2=NC1=O 206055851 AFACQASTBGDTOT-UHFFFAOYSA-N 423.473 2.506 0 3 HFAF CCCCNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 2160599 ZVSMLSYMZIIUBD-WHEQGISXSA-N 412.490 2.517 0 1 HFAF biogenic COc1ccc2nc(NC(=O)CCN3C(=O)[C@H]4[C@H]5C=C[C@H](CC5)[C@H]4C3=O)sc2c1 4556083 RDNMDIRVDNJRNC-FRVJLOGJSA-N 411.483 2.831 0 1 HFAF O=C(O)c1cn(C(CF)CF)c2cc(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O 26937029 LHMUVESDFKNEQT-MEDUHNTESA-N 409.408 2.507 0 1 HFAF Cc1noc(Cc2nc3n(n2)Cc2c(C)ncn2-c2ccc(Br)cc2-3)n1 35279346 GCTGWUUTZLTQAR-UHFFFAOYSA-N 412.251 2.846 0 1 HFAF COc1cccc(OC)c1OC(=O)[C@H](CC(=O)N1CCCCC1)N1CCCCC1 40465132 VYPLSAWIRKLETH-KRWDZBQOSA-N 404.507 2.866 0 1 HFAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@H](C)CN2 82212309 LBZKLULXGIANPG-OAHLLOKOSA-N 422.485 2.563 0 1 HFAF Nc1ccccc1NC(=O)/C=C/CCCNC(=O)c1ccc(N2CCOCC2)cc1 117587222 UAYFDEOBMFQFMQ-KRXBUXKQSA-N 408.502 2.810 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4cc(F)cc(F)c4)nc23)N1 117828491 KUHWYPFQFWKCLL-BNNQUZSASA-N 411.372 2.506 0 1 HFAF NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1ccc(C(F)(F)F)cc1 143655472 JOORWSAPATXFFR-BQYQJAHWSA-N 424.397 2.905 0 1 HFAF COC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1c1ccccc1OCc1nonc1C 169715873 NBDCIIAGJIYDFO-PKOBYXMFSA-N 413.430 2.751 0 1 HFAF COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=CC[C@H](c1ccccc1)OC2=O 299811394 MJTRZUWZJXLJRI-ZEYPLWLESA-N 424.449 2.953 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H]2[C@@H](C(=O)O)[C@@H]3C(=O)O)N1 587824457 BUGLXIRKDXBWGC-LUPFLHCYSA-N 412.255 2.759 0 1 HFAF C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3coc(CF)n3)cs2)CO1 1772620818 ABEZBNOKPIPPHW-OMQMVUIESA-N 411.484 2.744 0 1 HFAF CC(=O)Nc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)C(C)(C)O)ncc12 1772652904 CPZGOFAEMRNIOT-INIZCTEOSA-N 400.414 2.689 0 1 HFAF CC(C)Oc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C 1857565627 XUMKYAVJJZYABR-UHFFFAOYSA-N 400.450 2.600 0 1 HFAF C[C@@H]1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@]12Cc1c(O)cc3c(c1O2)CNC3=O 2356440262 UKFJJQFTYRFTPB-HRMMVWKOSA-N 401.503 2.515 0 1 HFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC(C)(C)C)[C@H](O)[C@H]2[C@@H]1C 2356442164 QRFYOGPESLTHTF-CBIYBYPASA-N 410.599 2.882 0 1 HFAF Cc1c(C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C[C@@H](O)CNC(C)(C)C 13555977 IGJVDTYLWBJYDF-KRWDZBQOSA-N 413.543 2.989 0 1 HFAF O=C1NC(=O)/C(=C/c2ccc(OCCN3CCN(c4ccccn4)CC3)cc2)S1 26575636 MAXGNWJGQKWRLL-SDXDJHTJSA-N 410.499 2.607 0 1 HFAF O=C(O)CCC/C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1ccc(F)cc1 38431153 CVJGVCBPOYDYKS-GMFGJYDASA-N 408.466 2.681 0 1 HFAF Cc1cccc2nc(-c3cccnc3N3CCN(C4CCN(C)CC4)CC3)oc(=O)c12 43010840 LHSFZFBHRNZRTA-UHFFFAOYSA-N 419.529 2.775 0 1 HFAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cc(O)cc(O)c3)cc21 43067184 YTUKIUJVCDQZTN-KRWDZBQOSA-N 413.426 2.927 0 1 HFAF NC(=O)c1coc(-c2cnc(Nc3ccc(N4CCOCC4)cc3)c3nccn23)c1 73312210 KZTNHAMBYWWRGL-UHFFFAOYSA-N 404.430 2.668 0 1 HFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82199005 MWXOSRKHXOVQJM-WTUWHVHBSA-N 402.535 2.718 0 1 HFAF Cc1cnc(N2CCN(c3ccccn3)CC2)nc1NCc1ccc2c(c1)OCO2 82204104 XSNHRDYEFBWYJJ-UHFFFAOYSA-N 404.474 2.847 0 1 HFAF COCC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl 95894413 AEEJMBHHJKRYCZ-NLWGTHIKSA-N 415.877 2.694 0 1 HFAF COC(=O)[C@H](CNCCc1ccc(OC)c(OC)c1)Cc1ccc(OC)c(OC)c1 98085010 YVQUKBLGHQHBEU-SFHVURJKSA-N 417.502 2.885 0 1 HFAF CON(C)C(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C 169315838 LRUKRYSFUMBIKG-FZKCQIBNSA-N 414.287 2.877 0 1 HFAF O=C(O)CCC/C=C/C[C@@H]1[C@@H](CNC(=O)CNC(=O)c2ccccc2)[C@H]2CC[C@H]1O2 169325481 ASUGGXHLOUIWCW-ATJLDBAISA-N 414.502 2.527 0 1 HFAF CC(C)(C)OC(=O)N1C[C@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)C(F)(F)C1 587132207 MVUDVXXYZYZXJG-LLVKDONJSA-N 401.435 2.936 0 1 HFAF O=C(c1ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2c1)N1CCN(CCO)CC1 587175045 OYHUMYFGAZQKQB-UHFFFAOYSA-N 421.476 2.524 0 1 HFAF C[C@@H]1[C@@H](NC(=O)c2ccc3c(c2)NC(=O)[C@H](N2CCOCC2)S3)CCC[C@H]1C 618007499 ZLWYFZLXWPYNTK-OAJLEGQYSA-N 403.548 2.944 0 1 HFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(O[C@H]3CCOC3)c2cn1)c1ccccc1 1772652803 SYPMGZLSSVBATK-KSSFIOAISA-N 411.462 2.759 0 1 HFAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(F)c1 2356460839 MFAMKOPKRDIIKY-KJNZLNQQSA-N 404.530 2.768 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)C1CCCCC1 61905806 GANIQNCFVXBTEY-IBGZPJMESA-N 412.939 2.857 0 3 HFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)cc1 198623725 BFNKYJAGEUVRLE-LEWJYISDSA-N 423.488 2.738 0 3 HFAF CC(C)[C@H](CO)Nc1nc(Nc2ccc(O)c(C(=O)O)c2)c2ncn(C(C)C)c2n1 582601 GBURWMDOVFVGRO-AWEZNQCLSA-N 414.466 2.983 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)NCc2cccnc2)c1 1224539 LQBSLWBPQPYPCZ-VAKZPMALSA-N 407.470 2.792 0 1 HFAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)CP(=O)(OCC)OCC 4547253 QLNMZEUZWPFGQK-IRXDYDNUSA-N 420.487 2.955 0 1 HFAF COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c2c1OC(C)(C)[C@@H](O)C2 14658544 BTFYNLICVGZVFS-INIZCTEOSA-N 400.383 2.660 0 1 HFAF biogenic CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1Cc2ccccc2[C@@H]1C(=O)O 29567417 XGYXZZNEBKNVOA-TYCQWZJGSA-N 424.497 2.697 0 1 HFAF CCCc1n[nH]c2c(=O)n(NC(=O)c3ccncc3)c(-c3cccc(OC)c3)nc12 49033596 CJZVRLDESGIFEZ-UHFFFAOYSA-N 404.430 2.527 0 1 HFAF CC(=O)NCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(F)cc2)n1 82141055 GVRMHJZUMNXKCK-GJZGRUSLSA-N 413.497 2.949 0 1 HFAF O=C(Nc1cc(Cl)ccc1N1CCC(CO)CC1)c1cnn2cc(O)cnc12 113651915 VJDQIINVHIBHNW-UHFFFAOYSA-N 401.854 2.549 0 1 HFAF Cc1c(C(=O)NCCO)sc2ncnc(Nc3cccnc3OC[C@@H](C)F)c12 118816163 HEGJSRCAITTZFN-SNVBAGLBSA-N 405.455 2.597 0 1 HFAF CCNc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1 138806829 VMHUWBGCAHELNA-AWEZNQCLSA-N 409.490 2.850 0 1 HFAF CC1=C[C@@H]2[C@H](O)[C@@H](C)[C@H](O)[C@H]2[C@H]2[C@@H]1C[C@H]1[C@@H]2C2=C3O[C@]1(C)CC[C@@H](OC2=O)[C@@H]3C 139118726 WMRQHSFWMFGIFW-OUNSMTAHSA-N 400.515 2.817 0 1 HFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3)cc21 143445216 XOZJVPQFZSCGTE-WIYYLYMNSA-N 422.573 2.605 0 1 HFAF in-vitro C[C@H](Oc1cccc2cccnc12)C(=O)NC[C@H](O)CN1CCc2ccccc2C1 220081093 YPSQMJYWDJFOKN-UWJYYQICSA-N 405.498 2.538 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@@H]2C[C@H]3COc2ccc(F)cn2)n1 226037821 WGJDXEJAXMDTDU-UAGQMJEPSA-N 408.437 2.577 0 1 HFAF COC(=O)CCCC(=O)O[C@H]1C[C@H]2C=CCCC[C@H](C)OC(=O)C=C[C@@H](O)[C@@H]2C1 253638957 DQTOEHRRZHWKST-ZWJWXYIHSA-N 408.491 2.857 0 1 HFAF NC(=O)CN1C=C(C(=O)O)[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc21 963100492 BGJHARONDMSMGF-HXUWFJFHSA-N 418.280 2.657 0 1 HFAF O=C(N[C@H]1COC[C@@H]1O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772651919 BZBSDLNDXXIWMI-IRXDYDNUSA-N 419.359 2.930 0 1 HFAF CON1C(=O)[C@]2(C[C@H]3N=C(C(C)=Cc4ccco4)[C@H]4[C@H](O)[C@H]2OC[C@H]43)c2ccccc21 2356507548 CNXXPKCQDUHHFM-BXBLMJIUSA-N 420.465 2.748 0 1 HFAF COc1ccc([C@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2c2ccc(OC)cc2)cc1 4800109 KYXLHHSTHPUPSW-UNMCSNQZSA-N 410.470 2.657 0 3 HFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153685 XJGDDBFRDQCDSW-HARLFGEKSA-N 421.497 2.914 0 1 HFAF CCOC(=O)N1CCC(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)CC1 7005435 QAUKXLIMWSUVKD-UHFFFAOYSA-N 423.491 2.558 0 1 HFAF O=C(c1cncnc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 13738824 LXBLZWILQQRSKM-SFTDATJTSA-N 420.513 2.664 0 1 HFAF CCc1c(C(=O)C(=O)N(C)C)c2c(OCC(=O)O)cccn2c1Cc1ccccc1 27205453 OVUHEWUKLLKSLR-UHFFFAOYSA-N 408.454 2.827 0 1 HFAF COC(=O)CCNC(=O)[C@@H](Oc1cccc2sc(C(=N)N)cc12)c1ccccc1 45358330 BDZHUALQJDYZAZ-IBGZPJMESA-N 411.483 2.985 0 1 HFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(N)=O)cs2)c1 82080883 IYGFRNKJSQFBAT-QGZVFWFLSA-N 411.483 2.654 0 1 HFAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](C(C)C)N3)c1 82206247 AEWJDMWSKAQNEJ-LJQANCHMSA-N 421.501 2.524 0 1 HFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCCCC2)[C@@H](CO)O1)c1ccc(F)cc1 95676218 UXWKWPDPCRHNPI-VAMGGRTRSA-N 406.498 2.551 0 1 HFAF COc1cccc(NC(=O)N[C@H]2CC[C@@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1 95904182 ORCQCPFPPURYAF-SLFFLAALSA-N 413.474 2.754 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCCC)[C@H]2N1Cc1ccccc1 100140212 SMTLBWZPNDEZFL-YJLVJTEDSA-N 421.541 2.571 0 1 HFAF Cc1cc(C)c(-c2c(OC(=O)C(C)(C)C)n3n(c2=O)CC[S@](=O)CC3)c(C)c1 103276919 JNMBWJLLJPGGSH-MUUNZHRXSA-N 404.532 2.956 0 1 HFAF Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)cn1 142976338 FKDTXJMMDQIQOI-LJQANCHMSA-N 405.454 2.631 0 1 HFAF Cc1nn(-c2ccnc(Nc3ccc4c(cnn4C4CC4)c3)n2)cc1CN1CC(O)C1 205613975 UOGFPFGLLXYNIN-UHFFFAOYSA-N 416.489 2.575 0 1 HFAF CC(=O)N[C@@H]1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C1 221604411 WQNYAWXQCFECMX-GOSISDBHSA-N 406.461 2.850 0 1 HFAF CC(C)Nc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2c(=O)n1-c1cccnc1 222374637 LWAINAQZGRZKTJ-UHFFFAOYSA-N 414.469 2.882 0 1 HFAF CCn1nccc1Oc1cc(C[C@H]2CCO[C@H](COC)C2)cnc1NC(=O)NC 299838736 QXNHYYXUTCYDNJ-ZBFHGGJFSA-N 403.483 2.826 0 1 HFAF Nc1ncnc2[nH]c(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc12 586954676 MXOSGYZDXSXYIS-UHFFFAOYSA-N 408.487 2.657 0 1 HFAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1-n1ncc(I)c1C 587650861 VVTABUDNNBVCBO-UHFFFAOYSA-N 415.256 2.979 0 1 HFAF COC(=O)C[C@H](C(=O)OC)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587808660 PAFUABPFKZTWJT-KSYCPYKJSA-N 402.260 2.690 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H](C(=O)O)[C@H](C(=O)O)C2)N1 587830237 UVLBCECAIGNAIZ-RAVRGLNISA-N 400.244 2.903 0 1 HFAF CC(=O)c1ccc2c(c1)[C@](C)([C@H]1COCCO1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636274 VWLYVWOMCXNKJV-NJNPRVFISA-N 419.474 2.766 0 1 HFAF Cc1nnc2ccc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)cc2c1C 1857547706 PFMWWDBQLSJPIW-UHFFFAOYSA-N 402.380 2.674 0 1 HFAF C=CC(=O)N[C@@H](Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)[C@H](O)[C@@H](O)C(=O)O 1857573574 QNUWDFFANITNNZ-YTQUADARSA-N 424.280 2.680 0 1 HFAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(O)C(C)(C)CC[C@H](O)[C@]21C 2356754723 UQNOSWRXLARWGA-UMFUWQBUSA-N 420.502 2.578 0 1 HFAF COc1cccc(CN2CCN3C(C(=O)Nc4cccc(OC)c4)=COC3=NC2=O)c1 206019113 INPOSPKRDSUELN-UHFFFAOYSA-N 422.441 2.808 0 3 HFAF Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1F)CCC3 1552965 QDOYKUBOULWYOE-UHFFFAOYSA-N 424.428 2.757 0 1 HFAF O=C1O[C@H](N2C(=O)CC[C@@H]2C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 2095310 FAAUXXYWLWQKSP-KNQAVFIVSA-N 403.438 2.687 0 1 HFAF biogenic CCOC(=O)Cn1nc2ccc(Nc3nc4ccccc4nc3C(=O)OCC)cc2n1 6018874 NYFXFNBKTAVKCZ-UHFFFAOYSA-N 420.429 2.858 0 1 HFAF CCOC(=O)[C@@H](CCc1ccccc1)N1C(=O)[C@H]2C[C@H]3CCCC[C@H]3N2C(=O)[C@@H]1C 28102969 AKUCMKAPHCGRFV-OUJGAGHGSA-N 412.530 2.941 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)NC[C@H]1C 95688382 OTDLGAQSEPTCMV-QEEYODRMSA-N 403.523 2.519 0 1 HFAF C[C@H]1CCCC[C@H]1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 103691544 TZVKZIGQSJUKFM-GZBFAFLISA-N 410.561 2.978 0 1 HFAF COc1cccc(OC)c1C(=O)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116826328 NDYURLQMQKHWOP-IYBDPMFKSA-N 404.470 2.855 0 1 HFAF Cn1cc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc4cn[nH]c(=O)c34)cccc2n1 147031725 FPFIFOULQNDIGS-WMLDXEAASA-N 404.478 2.630 0 1 HFAF COC(=O)c1cc2nc([C@@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2cn1 586934638 CNZZLUZRMXUBOT-CYBMUJFWSA-N 420.516 2.517 0 1 HFAF CCc1c(CC(=O)N[C@@H]2CCOC2=O)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586986943 HUTQTWMIJRTPSU-MRXNPFEDSA-N 416.433 2.688 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2c(Br)ccnc2[nH]1 587566799 YMWRPEMDUOKVRB-UHFFFAOYSA-N 400.273 2.639 0 1 HFAF Cc1nnn(C23C[C@H]4C[C@@H](CC(C(=O)n5ncc6ccc(Cl)cc6c5=O)(C4)C2)C3)n1 587652907 NPWFOWLFYIDVPU-SUXCYGLUSA-N 424.892 2.981 0 1 HFAF CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2cccnc2)no1 653869254 NKSYWTFNRYKVSW-SJORKVTESA-N 413.478 2.839 0 1 HFAF COc1ccc([C@@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(OC)c1 962890049 AWNIVCFRZRTYCL-AVRDEDQJSA-N 417.433 2.940 0 1 HFAF FC(F)c1cncc(-c2nc(=NC3CC(F)(F)C3)[nH]c(=NC3CC(F)(F)C3)[nH]2)n1 1857650343 YIFYCTDCEXPZOP-UHFFFAOYSA-N 419.333 2.529 0 1 HFAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 2356434133 GYPZCSZYZUCJAX-VWPQPMDRSA-N 413.562 2.779 0 1 HFAF O=C(NCc1ccccc1)O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 2356846115 OKGOUGCOJJAEQX-AFYVEPGGSA-N 422.441 2.610 0 1 HFAF Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)C5CCC5)C4)nc2-3)c1 103959841 AJWWRTUODMAUPV-QGZVFWFLSA-N 420.517 2.637 0 3 HFAF CCCCOCCCNC(=O)C[C@@H]1C(=O)N2CCCC3=C2[C@@]1(C(=O)OCC)CCC3 203472662 FWRQMJHVMCHHKJ-WZONZLPQSA-N 420.550 2.939 0 3 HFAF CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 4546820 SGJUDEXBQXFYDV-XZOQPEGZSA-N 424.541 2.791 0 1 HFAF COC(=O)c1ccc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4cncnc4)c3O2)cc1 11881924 PEXZCMPYZZEQDK-GOSISDBHSA-N 407.401 2.803 0 1 HFAF CCCc1nc(CO)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13745659 WRNMBIWGZCGICC-UHFFFAOYSA-N 418.457 2.922 0 1 HFAF COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@@H]3C[C@@H]21 14696212 UYNXYVGVBSLXHE-MLZPANQGSA-N 414.502 2.664 0 1 HFAF COC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)OC)c3)o2)C1=O 29046036 ZRPFOBBNDMLKPP-NVNXTCNLSA-N 417.395 2.648 0 1 HFAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(OC)c1c2C 53295037 FOYAECOGZQYBLV-QHCPKHFHSA-N 406.438 2.787 0 1 HFAF Cc1cc2c(-c3nc(N4CCOCC4)cc(C4(S(C)(=O)=O)CC4)n3)cccc2[nH]1 95583858 XDBBVIXUQAAJPD-UHFFFAOYSA-N 412.515 2.804 0 1 HFAF COC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1 95866873 DLAFDNIMMFQAGC-KZKAQZJJSA-N 422.525 2.842 0 1 HFAF COc1ccc(C[C@H]2CCn3cc(nn3)COC[C@H](Cc3ccccc3)NC2=O)cc1 95898432 DGLSYQHHAPLUOV-RTWAWAEBSA-N 420.513 2.793 0 1 HFAF CS(=O)(=O)N[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1 101232072 JFCLFMVVHSGPDK-OTVXOJSOSA-N 404.540 2.797 0 1 HFAF CCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(OC)c(OC)c1OC 101906690 NCJPBPLNYBLBPD-JZBMNUFDSA-N 403.439 2.981 0 1 HFAF CC(=O)N1CCN(C(=O)Nc2ccc(N3CC[C@@H](N4CCC[C@H]4C)C3)c(C)c2)CC1 116953979 QVEYYVHLQBRQNF-WIYYLYMNSA-N 413.566 2.754 0 1 HFAF O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc3[nH]ccc3c2)C1=O 147225798 YPBBCOGVFKOTTG-FQEVSTJZSA-N 401.825 2.745 0 1 HFAF O=C(C[C@@H]1CCOC1)N1CC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 165826980 AOQGPEWNAQNTNE-INIZCTEOSA-N 422.485 2.646 0 1 HFAF COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4(CNc5c4ccc(OC)c5OC)[C@@H]3C[C@H]12 238744620 WMTJYGDCEAUNSW-XDRBIUFQSA-N 414.502 2.553 0 1 HFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(C(F)(F)F)cnc3[nH]2)cc1 586931902 PHHOUCJUFDFQIX-UHFFFAOYSA-N 400.382 2.806 0 1 HFAF O=C(c1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1)N1CCN(CCO)CC1 587163552 RGIZGPONHOGZPU-OALUTQOASA-N 408.477 2.723 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(c1sc(NC(=O)CCC(=O)O)nc1C)[C@@H](C2)C3=O 587452636 RXOYXOWRACWMDD-YUNKPMOVSA-N 416.455 2.926 0 1 HFAF N[C@@H](CCOc1ccc(O)n1-c1cnc2cc(Br)ccc2c1)C(=O)O 587940534 PSTLFEGMDYHPQW-ZDUSSCGKSA-N 406.236 2.674 0 1 HFAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(C(=O)N(C)C)N2C(=O)OC(C)(C)C 962700334 AWJVPRZJRJDALM-FCHUYYIVSA-N 420.481 2.780 0 1 HFAF CO[C@@H]1C[C@@H]2C(C)(C)CC[C@H](OC(=O)[C@@H](NC(C)=O)C(C)C)[C@@]2(C)C2=C1C(=O)OC2 2356438604 LXAPSVSKXGPKKY-KTDVSAEISA-N 421.534 2.774 0 1 HFAF COC(=O)C(C)=CC=C[C@]1(C)OC(=O)[C@@]23C=C[C@@](C)(O)CC[C@]2(OC(C)=O)[C@H]1CC3 2356459725 WYIMJLOGLKUJNQ-LNRUOBPOSA-N 418.486 2.777 0 1 HFAF CC(C)(C)N1C(=O)c2ccccc2NC(=O)[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 95599964 NLUMHXXDSBGMTR-GOSISDBHSA-N 409.442 2.658 0 3 HFAF C[C@H]1CCCN(C(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)C1 102323798 RFECULISZZMSOG-AOCRQIFASA-N 401.551 2.750 0 3 HFAF COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1N1CCN(C)CC1 26938926 YROAYJXTFUCFFK-UHFFFAOYSA-N 409.534 2.801 0 1 HFAF O=c1c2ncn(COCCO)c2nc2n(Cc3ccccc3)c(-c3ccccc3)cn12 27426210 XPVKTIYLYOPABS-UHFFFAOYSA-N 415.453 2.527 0 1 HFAF CN(C(=O)[C@H](N)Cc1ccccc1)[C@H](CCCN)C(=O)Nc1ccc2ccccc2c1 60300921 WTQHFOVGYYYXQG-DHIUTWEWSA-N 418.541 2.914 0 1 HFAF biogenic C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ncc(-c3cccc(F)c3)cc2C1=O 95711097 XAOCIXPYQVKKOC-SIFCLUCFSA-N 401.482 2.669 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(C(=O)CC2CC2)C1 95796238 BWIWIZKOACBQIG-OAQYLSRUSA-N 423.557 2.826 0 1 HFAF O=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@@H]1CO 95903854 WDUVHVIOJYCESZ-RCCFBDPRSA-N 409.914 2.676 0 1 HFAF C/N=c1\c(NS(=O)(=O)c2cc(NC(C)=O)ccc2C)c(O)oc2ccccc12 102610041 VYPRPQBEPQKVGN-JZJYNLBNSA-N 401.444 2.737 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ccc(F)cc4-c4ncccn4)C[C@H]3C2)n1 167113442 YIGIGNJWQQZSMK-IRXDYDNUSA-N 418.476 2.898 0 1 HFAF O=C(Nc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1)c1ccnnc1 219744463 ZIZBAZJEZAGFJH-NRFANRHFSA-N 404.470 2.527 0 1 HFAF CS(=O)(=O)N[C@H]1CC[C@H](c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)CC1 253664948 JFCLFMVVHSGPDK-CTYIDZIISA-N 404.540 2.797 0 1 HFAF COC(=O)CCC=C=CC[C@@H]1C(=O)C[C@H](O)[C@@H]1/C=C\[C@H](O)COc1ccccc1 261155256 PTOJVMZPWPAXER-XJTWJEJSSA-N 400.471 2.603 0 1 HFAF in-vitro CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(N)nccc4[nH]3)cc2)cc1 586944518 LIMQCZUVYSVBGT-UHFFFAOYSA-N 421.482 2.888 0 1 HFAF CC(C)(C)OC(=O)NC1(c2nc3cc4c(cc3[nH]2)OCC(=O)N4)CCC(O)CC1 587237063 LXSSVNUPQKFGND-UHFFFAOYSA-N 402.451 2.549 0 1 HFAF COC(=O)[C@H](C)[C@@]1(c2cnccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587770892 KGGZBZDJZRMBFQ-LDLUMPKVSA-N 408.271 2.965 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2cccnc2)N1 587851646 XPCYRLJVVYHXKE-DIFFPNOSSA-N 413.312 2.806 0 1 HFAF CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1c1nnc(-c2ccccn2)o1 653857499 JSLBSBIVVKYBLN-WBVHZDCISA-N 413.478 2.839 0 1 HFAF CSc1cccc(N2C=C[C@@]3(NCCc4c(C(=O)O)cccc43)C(C(=O)O)=N2)c1 963135071 WGXOLDTZAUSPIH-NRFANRHFSA-N 409.467 2.922 0 1 HFAF COc1ccc(OCC(=O)NCc2ccco2)c([C@@H]2NCCc3ccc(O)cc32)c1 963353070 PLVFYGHXDRSHFV-HSZRJFAPSA-N 408.454 2.924 0 1 HFAF COc1c(OCCCN2CCNCC2)cc(O)c2c(=O)cc(-c3ccccc3)oc12 1772647553 SZDGEUOCHITZOC-UHFFFAOYSA-N 410.470 2.848 0 1 HFAF CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C)cc1 5254966 HECSXIOOXRMGMU-UHFFFAOYSA-N 407.426 2.735 0 3 HFAF O=C(NCc1ccc(F)c(F)c1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C[C@@]23C=C[C@H]1O3 201452884 GBMLYCOBBRXSMH-AWWSKVOZSA-N 410.420 2.563 0 3 HFAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)C1 4208473 UZVDRFJFMMHXJD-LNLFQRSKSA-N 401.850 2.762 0 1 HFAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 4547830 KJIOHRGDENCIQW-NMLBUPMWSA-N 418.534 2.879 0 1 HFAF NNc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 13747145 PVFOAQFPFMILBP-UHFFFAOYSA-N 424.574 2.914 0 1 HFAF O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2ccc(CO)o2)c1=O 25409863 UIZMVFVFKXIMJW-AEFFLSMTSA-N 419.481 2.805 0 1 HFAF biogenic COC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@H](O)CNC(C)(C)C 25980184 JUMVVVACUIUKIE-CQSZACIVSA-N 406.504 2.915 0 1 HFAF CSCC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1 33893094 YGNORQHUIRLCPO-RHSMWYFYSA-N 415.540 2.820 0 1 HFAF biogenic C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@H]2OC(=O)CCC(=O)O)CCC4=O 62178993 BOVHHQURIUJAOR-MWTRTKDXSA-N 422.389 2.622 0 1 HFAF COc1cc2nc(NC[C@H](O)CO)nc(NCc3ccccc3Cl)c2cc1OC 82131799 LANCVCAJROUMDL-ZDUSSCGKSA-N 418.881 2.678 0 1 HFAF CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCOC2)C(=O)Nc2cnccn2)cc1Cl 95586869 FCJWBSWAOPKNOK-TZMCWYRMSA-N 409.895 2.682 0 1 HFAF CN1[C@H]2CC[C@@H]1CC(OC(=O)c1c(O)c3cccnc3n(-c3ccccc3)c1=O)C2 100759294 UGHLNPUUSKCODF-SJPCQFCGSA-N 405.454 2.873 0 1 HFAF CN(CCOc1cc(Cl)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)C(=O)CO 144839928 BEWTYNQKIAWBTE-GOSISDBHSA-N 415.795 2.948 0 1 HFAF N#Cc1ccc(-c2cccc(S(=O)(=O)Nc3ccccc3S(N)(=O)=O)c2)cc1 149461928 QCPPYETXSAOFNW-UHFFFAOYSA-N 413.480 2.673 0 1 HFAF CC[C@H](O)c1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C)n1 207191132 WSLFTXBMJFPNHV-SFHVURJKSA-N 418.505 2.608 0 1 HFAF NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@@]2(F)CS1 261138757 MRASYTBAPDOTOR-QZTJIDSGSA-N 408.405 2.607 0 1 HFAF O=C1Nc2ccccc2[C@@]12NC[C@@H](c1ccccc1)[C@@]21N=C(c2ccccc2)OC1=O 473108044 LBAAIRHEEARFNN-OWAUWMPXSA-N 409.445 2.963 0 1 HFAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3c(O)nc(N)nc3[nH]1)N2 587030171 AJJYHJSILVKHLN-PUSOHNNWSA-N 403.493 2.768 0 1 HFAF Nc1nc(O)c2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2n1 587166154 UIVJSMUSHIVBRP-UHFFFAOYSA-N 416.420 3.117 0 1 HFAF O=C(O)Cn1cc(I)c(-c2nc3c(ccc4ncccc43)[nH]2)n1 587186160 SPXKZXPLQYNKTJ-UHFFFAOYSA-N 419.182 2.664 0 1 HFAF Cc1ccc([C@@]2(c3cncn3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cn1 962970242 FWZFUHQBCLKKLZ-QRWLVFNGSA-N 418.831 2.946 0 1 HFAF Cc1c(Cc2c(CO)nc3c(N)cc(N4CCOCC4)nn23)cccc1C(F)(F)F 1772595627 GCXKULANKFAPOX-UHFFFAOYSA-N 421.423 2.558 0 1 HFAF COC(=O)C1=C(Cn2ccnc2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1 1857606942 FNNKXLFKIBVQDU-FQEVSTJZSA-N 411.462 2.871 0 1 HFAF CC(=O)O[C@@H]1[C@H]2O[C@@]3(C)O[C@]4(CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]24)[C@@]2(O)CC[C@H]3[C@]12C 2356675469 WVXKTYUJHDPTKZ-WKZSGBQASA-N 406.519 2.540 0 1 HFAF C[C@]12CCC(=O)C=C1CC[C@H]1C2=CC[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CN1CCNCC1 40466965 GJTROIMIHOJIPQ-CFYMNZCRSA-N 412.574 2.644 0 1 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C1=CCc2ccccc2C1 40953311 HYEQNCDCGUCNIZ-UHFFFAOYSA-N 416.525 2.808 0 1 HFAF CC(C)[C@H](NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1)C(N)=O 66078110 FIGWPQFHELKPBB-RDPSFJRHSA-N 423.513 2.637 0 1 HFAF COCCn1c(SCC(=O)N2CCCCC2)nc2c3ccccc3nc-2c1O 101804508 XCKROSHUZZJORB-UHFFFAOYSA-N 400.504 2.993 0 1 HFAF CCCCNC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(OC)c1 103623430 MTVREMKCPUZWTQ-UHFFFAOYSA-N 400.508 2.675 0 1 HFAF CCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)c1=N 104628420 ZHOOWGJZOHWOBA-UHFFFAOYSA-N 401.470 2.707 0 1 HFAF C[C@H](O)[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O 113661066 RKCCAOCGJCIIMY-RBZFPXEDSA-N 409.417 2.645 0 1 HFAF O=C(Nc1cnc2ccc(N3CCCC[C@H]3c3cccc(F)c3)nn12)N1CC(O)C1 118234150 HPTIFCCXNOOCCB-KRWDZBQOSA-N 410.453 2.808 0 1 HFAF O=C(Nc1ccc(C(=O)N2CCC[C@@]3(CCNC3)C2)cc1)N1Cc2ccncc2C1 167304431 KTXVTUSFSTVBOP-QHCPKHFHSA-N 405.502 2.845 0 1 HFAF CCn1cc(-c2cc3c(-c4cccc(N5CC[C@@H](F)[C@H](N)C5)n4)n[nH]c3cn2)cn1 205251390 BUCZZJIVGARTQA-HZPDHXFCSA-N 406.469 2.779 0 1 HFAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CC[C@H](O)C3)c2n1 224099305 ZEXFDYKYEXLWHS-KRWDZBQOSA-N 417.473 2.749 0 1 HFAF COC(=O)CCc1cc(OC)c2c(c1)[C@H](CO)[C@@H](c1cc(OC)c(O)c(OC)c1)O2 238749074 ONGWUHXCJPXZGX-YCRPNKLZSA-N 418.442 2.733 0 1 HFAF COC(=O)c1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2n1 587186233 SFHLYPYFLCIWQI-NSHDSACASA-N 422.226 2.592 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4nnnn4C)c(Cl)c1)[C@@H](C2)C3=O 587418534 IWIOLZSJUZGUDE-RBZFPXEDSA-N 412.833 2.940 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587793671 SDORXYFYBDOMLG-OVWNDWIMSA-N 423.282 2.771 0 1 HFAF Cc1ccnc2c3c(nn12)CN([C@@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3 653861874 WHCJCQWHYSCOHH-WOVYWWTOSA-N 403.408 2.628 0 1 HFAF CN(C)C(=O)c1ccc(C(=O)Nc2cccc(COc3cncc(C(N)=O)c3)c2)cc1 653871528 HUIKAUGPUZPNOW-UHFFFAOYSA-N 418.453 2.714 0 1 HFAF COC(=O)[C@]1(CC(=O)c2ccccc2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21 962917433 GXYHWGJQDURMAD-OXJNMPFZSA-N 405.809 2.719 0 1 HFAF O=C(O)c1ccc2c(c1)[C@]1(CCN2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964074 JEUDRBXNZPKOMH-KUHUBIRLSA-N 408.788 2.975 0 1 HFAF CCOc1ccc2c(c1)[C@]1(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)C(=O)N2 962982968 XSYXYLGLSYDGOY-AUUYWEPGSA-N 408.788 2.812 0 1 HFAF CCOC(=O)[C@H]1CN(Cc2cccs2)C(=O)[C@@]12NCCc1c2sc(C)c1C 963016980 DHIZQAAPJFRZBF-OXQOHEQNSA-N 404.557 2.989 0 1 HFAF Oc1n/c(=C\c2ccccn2)c(O)n/c1=C\c1cccc(Oc2ccc(F)cc2)c1 1911578650 XGJPWKJPIKTSDF-NMGXZBPKSA-N 401.397 2.872 0 1 HFAF O=C(c1ccc(C(F)(F)F)cc1)N1CCN2C(=O)N(Cc3ccccn3)C[C@@H]2C1 2356321325 GTPFZZUPXJUVJJ-KRWDZBQOSA-N 404.392 2.863 0 1 HFAF CO[C@@H]1C[C@@H]2C(C)(C)CC[C@H](OC(=O)[C@H](NC(C)=O)C(C)C)[C@@]2(C)C2=C1C(=O)OC2 2356438603 LXAPSVSKXGPKKY-HASKFMTNSA-N 421.534 2.774 0 1 HFAF C[C@@H]1[C@@H]2[C@H](C[C@]34[C@H](C(C)(C)O)C[C@H](O)[C@]3(C)[C@H]24)[C@]23CC[C@](C)(O)[C@@H]2C[C@H](O)[C@]13C 2356849157 PTGRSEKFBBYBMB-DWPFCSLWSA-N 404.591 2.965 0 1 HFAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)cc1 4051197 LUBMXGNXQDCUMG-IEIRFRATSA-N 421.497 2.914 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)Nc1ccc(F)cc1F 6916376 ICQWHRCKJOSJCT-UHFFFAOYSA-N 400.307 2.979 0 1 HFAF CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)cc1 13760196 WPCMDTZHJZGSCV-INIZCTEOSA-N 402.394 2.764 0 1 HFAF COc1cccc(C(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c1 14950208 WOGHTJWSWWAHPL-UHFFFAOYSA-N 418.501 2.794 0 1 HFAF CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc(Cl)cc1 49049359 NEFDGBYIVWXVMI-YVLHZVERSA-N 412.877 2.617 0 1 HFAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@@H](C(C)C)N3)c1 82206245 AEWJDMWSKAQNEJ-IBGZPJMESA-N 421.501 2.524 0 1 HFAF CN1C(=O)[C@@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)[C@H]2C1=O 102901299 FIWCVNRQFZGNPV-VQIMIIECSA-N 406.829 2.910 0 1 HFAF COc1ccc(Nc2ncc([C@](C)(O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cn1 113152068 AMLSTGMUISSLPX-KRWDZBQOSA-N 421.383 2.741 0 1 HFAF Cn1ccc2nccc(NC(=O)NCCN3CCC(O)(Cc4ccccc4)CC3)c21 221458106 ZDNRPPYDRCNTNT-UHFFFAOYSA-N 407.518 2.764 0 1 HFAF Cc1nc([C@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5F)c34)CCO2)no1 224895231 TYXCXAZJXKGUQS-OAHLLOKOSA-N 405.393 2.905 0 1 HFAF CCC(=O)N1c2c(ccc(OC)c2O)[C@]23CCN4CCC[C@@]5(CC[C@H]12)CC(=O)O[C@@]453 238738161 HVTPIQKJZSQSLM-PARPOCPVSA-N 412.486 2.687 0 1 HFAF Nc1nc(O)c2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2n1 587120690 SRQHUIYBVJCBOL-UHFFFAOYSA-N 412.335 3.036 0 1 HFAF CCOC(=O)C(C(=O)OCC)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587593854 FKBASRBKKXGBQU-KSFYIVLOSA-N 414.410 2.855 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CNS(=O)(=O)c3ccsc32)N1 587843621 JJVWQOKODZSDRI-ANRSDYALSA-N 417.325 2.719 0 1 HFAF COCCNC(=O)C(C)(C)n1cc(-c2ccc(OCCN3CCCC3)cc2)cn1 618008046 FVVURGNNKQQOHK-UHFFFAOYSA-N 400.523 2.522 0 1 HFAF COc1cc2ncn(C[C@H](O)c3ccc(Br)cc3)c(=O)c2cc1OC 653711441 IWFVKUUYWUNYSE-HNNXBMFYSA-N 405.248 2.910 0 1 HFAF Nc1ccc([C@@]2(CCCO)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962641562 XXWXNTBMCWWTEV-HNAYVOBHSA-N 410.392 2.782 0 1 HFAF CN1C(=O)C[C@H]2CN[C@@](C(=O)O)(c3ccc(Br)s3)c3cccc1c32 963027501 OJFZRETVBSRPSQ-HUTHGQBESA-N 407.289 2.892 0 1 HFAF CC(C)C1CC2(C1)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)Cc1ccccc12 963683581 BNIFMMFNWSBHDL-QYYKVDRLSA-N 422.525 2.980 0 1 HFAF CC[C@@H]1O[C@@H]2O[C@H](C=CC=CC=Cc3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O 2356634392 GPXPJKFETRLRAS-MUSMFXDRSA-N 418.486 2.734 0 1 HFAF CC[C@@H]1CCCCN1CCCNC(=O)Cn1c2ccccc2c2nc(=O)cc(C)n21 4584973 UEXTVFCGISFXPT-GOSISDBHSA-N 409.534 2.728 0 3 HFAF Cc1ccc(CN2C[C@H](N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)cc1 72138264 ZLWKXIHKRIZIFU-QHCPKHFHSA-N 413.587 2.635 0 3 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCO 2493087 AAUBVHMFGVIUPK-ZDLTWKSTSA-N 402.535 2.545 0 1 HFAF COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COP(=O)(O)O 29134788 MHPYXIHGXYAQMV-UHFFFAOYSA-N 405.303 2.512 0 1 HFAF Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCC2=C(C1)[C@H](O)CCS2 49035541 ZOFNMEBAUMKRDE-GOSISDBHSA-N 413.499 2.579 0 1 HFAF Cc1cc(C2CCN(C(=O)c3ccccc3)CC2)n(-c2ccc(S(N)(=O)=O)cc2)n1 96934844 LXKVPYSGHIKULN-UHFFFAOYSA-N 424.526 2.848 0 1 HFAF Nc1ncc(-c2ccc(C3(c4noc(-c5cnn(CC(=O)O)c5)n4)CCC3)cc2)cn1 150069075 JTEGTUVFAVQLFE-UHFFFAOYSA-N 417.429 2.527 0 1 HFAF O=C(C[C@H]1CCOC1)N1CCC(CCCCNC(=O)N2Cc3ccncc3C2)CC1 165784819 UPKWMQLSHDWUNY-LJQANCHMSA-N 414.550 2.942 0 1 HFAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccoc1 299877104 GTCDVQJQMNMLDM-BQFCYCMXSA-N 401.850 2.810 0 1 HFAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ncc[nH]c-2n1 586956849 WNGVPDBUDFPKLH-UHFFFAOYSA-N 407.455 2.732 0 1 HFAF O=C(c1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1)N1CCN(CCO)CC1 587163556 RGIZGPONHOGZPU-RTBURBONSA-N 408.477 2.723 0 1 HFAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cnc(N)nc5O)[nH]c4c3)o2)cc1 587253890 SCQFPGZVWSHFOM-UHFFFAOYSA-N 401.386 3.033 0 1 HFAF COC(=O)[C@H]1C[C@]2(C[C@H]1C(=O)OC)N[C@H](C)Cc1ccc(F)c(Br)c12 587809507 ROIKBLYXMKXPKJ-VNUVAIDESA-N 414.271 2.690 0 1 HFAF CN1C(=O)C[C@H]2CN[C@H](c3cnc(O)c(I)c3)c3cccc1c32 963033887 VLVROVWETZDTAZ-XXFAHNHDSA-N 421.238 2.535 0 1 HFAF C[C@@H]1O[C@H](OCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@@H]1O 2356344634 CQOIGQHIJMHXGX-JLCRNFDHSA-N 404.544 2.986 0 1 HFAF CN1[C@H]2CCN(Cc3cccs3)[C@H]2C(=O)NC[C@H]1CCC(=O)Nc1ccccc1 2356812107 BRZGDXLBKVVNQA-SLYNCCJLSA-N 412.559 2.540 0 1 HFAF Cc1ccc(CN2C(=O)CC[C@@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1 95601655 CKGHLAYFXCWEHY-QFIPXVFZSA-N 405.458 2.780 0 3 HFAF CCOC(=O)C1=CN(Cc2cccc(-c3cccnc3)c2)S(=O)(=O)N(C)[C@H]1C 263591610 WFGKEOQWNRFPQD-HNNXBMFYSA-N 401.488 2.576 0 3 HFAF Cc1ccc(S(=O)(=O)c2c(N)n(CCN(C)C)c3nc4ccccc4nc23)cc1 1634459 SGIHSIHUTBYNHT-UHFFFAOYSA-N 409.515 2.870 0 1 HFAF CN(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 2468696 AYYMTBFBSMMOAJ-FGZHOGPDSA-N 404.514 2.767 0 1 HFAF CCNC(=O)c1cc([C@H](O)CN[C@H](C)CCc2ccc3c(c2)OCO3)ccc1O 27075731 YACSDLMXVJCBGL-AUUYWEPGSA-N 400.475 2.515 0 1 HFAF NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O 28701716 WYDKPFPQRLGAOB-JOCHJYFZSA-N 418.541 2.909 0 1 HFAF O=c1[nH][nH]c2nc(CN3CCCN(Cc4ccc(F)cc4)CC3)nc3cccc1c32 59275780 JKMUKWLDQUOXDF-UHFFFAOYSA-N 406.465 2.646 0 1 HFAF O=C(O)CNC(=O)c1c(=O)oc(O)c2cccc(-c3cccc(C(F)(F)F)c3)c12 114875025 CIIIPWFIWHNXSF-UHFFFAOYSA-N 407.300 2.999 0 1 HFAF Cc1cc(-c2cc3ncn(C)c(=O)c3c(N[C@@H]3CCOC3)n2)ccc1C1CCNCC1 115624427 WCQGWGBIWFAGRS-GOSISDBHSA-N 419.529 2.972 0 1 HFAF O=C(Nc1ccc(C(=O)N2CC[C@@]3(CCCNC3)C2)cc1)N1Cc2ccncc2C1 166389218 ULPFXWRYGWUCFU-HSZRJFAPSA-N 405.502 2.845 0 1 HFAF COc1cccc(C(=O)NCCCCNC(=O)c2cccc(OC)c2OC)c1OC 220863427 UHHARUIJZLYWAT-UHFFFAOYSA-N 416.474 2.661 0 1 HFAF CC(C)[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@H](CCC(=O)O)C(=O)O 253673641 AAVPYXIRAZRMOV-GOEBONIOSA-N 415.379 2.731 0 1 HFAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586960469 CDKGBVHFZAZCBP-VIFPVBQESA-N 410.463 2.553 0 1 HFAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587234714 IDYGSNGASCITFV-KGLIPLIRSA-N 404.879 2.867 0 1 HFAF COc1ccc(-c2nnc(-c3ccc4nc(C5[C@H](C(=O)O)[C@H]5C(=O)O)[nH]c4c3)o2)cc1 587971239 XCOXPFCVLGLYDO-HOTGVXAUSA-N 420.381 2.787 0 1 HFAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccccn5)ncnc43)C2)n1 1772579726 DFMVYAJLCNWYGV-CALCHBBNSA-N 414.473 2.670 0 1 HFAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@@H](CNC4CCOCC4)O3)no2)cc1 2356288108 WNLNDFCTNMNCHE-TUNNFDKTSA-N 402.491 2.570 0 1 HFAF COc1ccc([C@H]2CC(=O)c3c(cc(OC)c(OC)c3OS(=O)(=O)O)O2)cc1 2356644065 QVGHTHFERUFOPL-CYBMUJFWSA-N 410.400 2.601 0 1 HFAF CC(C)NC(=O)c1cc([C@H](O)CN[C@H](C)CCc2ccc3c(c2)OCO3)ccc1O 26992134 SJJYEXTXIRCXTN-FOIQADDNSA-N 414.502 2.903 0 1 HFAF COc1ccc2c(c1)C[C@@H](NC(=O)CCN1CCN(c3ccccc3OC)CC1)CC2 27555391 MSIBLNXVOGIRSA-NRFANRHFSA-N 423.557 2.890 0 1 HFAF OCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccccc3)cc2)ccc1O 38468419 BQNVZSJNDSEQKD-LOSJGSFVSA-N 422.525 2.896 0 1 HFAF CCN(CC)CCNc1nc(C)nc(Sc2nnc3c4ccccc4n(C)c3n2)n1 49808019 ZLSRXKPWHACGNS-UHFFFAOYSA-N 423.550 2.915 0 1 HFAF O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1)[C@@H]23 72113715 ZUAUNOHZZBEXHL-SFFNPBHPSA-N 406.548 2.805 0 1 HFAF Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(N)=O)C[C@H]4C[C@@H]3C4(C)C)n2)cn1 84688710 YLJVNDQEACKRKQ-HVTMNAMFSA-N 423.443 2.921 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795761 HLZWKGXVCVSAJO-WMTXJRDZSA-N 419.525 2.826 0 1 HFAF Cn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)CCNCC2 115015649 SPLZTQGHQTWHDJ-UHFFFAOYSA-N 420.532 2.897 0 1 HFAF COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)O3)n2)cc(OC)c1OC 141866969 NNQPVWOBOWFMFM-CYBMUJFWSA-N 411.414 2.810 0 1 HFAF NC1=N[C@]2(CO1)c1cc(NC(=O)c3ncc(Cl)cc3F)ccc1OCC21CC1 149274170 BAZZVTQQQIAGLD-LJQANCHMSA-N 402.813 2.839 0 1 HFAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587392770 CZXNEVBZFWYAFO-UWJYYQICSA-N 404.463 2.854 0 1 HFAF CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(-c5ccccc5)c(-c5ccccc5)n4[C@@H]3C[C@]21O 653739224 FPGQOVIYGNUKLJ-OBFMXLEASA-N 414.465 2.591 0 1 HFAF O=c1c([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c(N2CCOCC2)nc2ccccn12 963114628 VFVDDPSUOCPVQW-PGRDOPGGSA-N 420.488 2.780 0 1 HFAF CNc1nc(N)c([C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)s1 963529824 YZCNSAZULLUXDW-LHSJRXKWSA-N 410.499 2.672 0 1 HFAF CS(=O)(=O)N1CCN(Cc2c(-c3ccccc3)[nH]c3ccnc(Cl)c23)CC1 1772632707 BSGVHHBIQLNSNZ-UHFFFAOYSA-N 404.923 2.961 0 1 HFAF NCc1cc(Oc2cccc(C(=O)NCCN3CCOC3=O)c2)nc(C(F)(F)F)c1 1857565085 FVQKGQNSCKJPIJ-UHFFFAOYSA-N 424.379 2.533 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(F)c3)sc2n1 1857614300 UQWIMVACDYSGHZ-UHFFFAOYSA-N 413.522 2.708 0 1 HFAF Cc1cc2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)CC2 1857627980 NKSBRNQSCYYARZ-ZEQRLZLVSA-N 417.509 2.920 0 1 HFAF COC(=O)[C@@H]1N=C(c2ccc(OC)cc2)O[C@]12C(=O)N(C)c1cccc(Cl)c12 169303178 SZWWNEWUFZVBGJ-JXFKEZNVSA-N 400.818 2.539 0 3 HFAF CCCCCCN1CCS(=O)(=O)N(Cc2ccc(Cl)cc2)[C@@H](C(=O)OC)C1 263590428 DLXHIXRAOYGAIB-GOSISDBHSA-N 416.971 2.909 0 3 HFAF O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccsc1-c1n[nH]c(=O)o1 3963313 DRKKWTJMEYYBIG-UHFFFAOYSA-N 400.750 2.985 0 1 HFAF O=C(NCCC1=CCCCC1)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 5068048 QDKPNPHKQGIAJJ-MRXNPFEDSA-N 420.560 2.851 0 1 HFAF CCOc1ccccc1OCCNC1CCN(c2ncccc2C(=O)N(C)C)CC1 13764580 OEGGEEOOQSWUJE-UHFFFAOYSA-N 412.534 2.820 0 1 HFAF CCc1c2nc(-c3cc(C(C)=O)cnc3OCC(C)C)nc(O)c2nn1C1CN(C)C1 14955584 RGQBMDVLKYPCTO-UHFFFAOYSA-N 424.505 2.880 0 1 HFAF CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C(C)(C)C)CC2)c2ccccc21 26145628 VDADWPVJWVCYAO-UHFFFAOYSA-N 413.566 2.974 0 1 HFAF O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1 26492617 MNGOGZQMMAJHCK-UHFFFAOYSA-N 421.497 2.656 0 1 HFAF COc1cc2nc(N3CCC(C(=O)N4[C@H](C)CC[C@H]4C)CC3)nc(N)c2cc1OC 29222553 VFEMSFLKRDXIDD-ZIAGYGMSSA-N 413.522 2.845 0 1 HFAF COC(=O)[C@H](CCSC)NC(=O)CCn1nc2sc3ccccc3n2c1=S 96927376 IFENMUJWNSICEG-NSHDSACASA-N 424.573 2.881 0 1 HFAF O=C(Nc1ccc(O[C@@H]2CCN(C(=O)[C@@H]3CCOC3)C2)cc1)N1Cc2ccncc2C1 166795199 XQIXTAPBSTXEEA-DYESRHJHSA-N 422.485 2.646 0 1 HFAF Cc1ccnn1C1(c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)CC1 221404076 MNATWDZAPBUFGU-QGZVFWFLSA-N 419.533 2.839 0 1 HFAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cnnc(O)c3[nH]2)CC1 586954343 HJAWACWJFMJGAM-UHFFFAOYSA-N 409.471 2.780 0 1 HFAF O=S(=O)(c1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1)N1CCOCC1 587114996 CNRCCMPHIZWMRB-UHFFFAOYSA-N 412.393 2.665 0 1 HFAF O[C@H]1[C@H](n2cc(Cl)cn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccc(Cl)c(Cl)c1 2356295386 HHFXUWSMQWBPTC-CWVYHPPDSA-N 404.681 2.659 0 1 HFAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)NC(C)C)C=C2C)CC1 2356318045 NCDKDJXZCCDCHU-HBMCJLEFSA-N 420.598 2.629 0 1 HFAF C[C@H](CCCC(O)O)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@@]21C 2356503827 USCOGWNSMMJTRS-MLPCBQJQSA-N 410.595 2.675 0 1 HFAF Nc1c(Cl)cc(-c2[nH]c3cc(C(=O)NCCO)ccc3c(=O)c2O)cc1Cl 15933854 HFXHZBSCKHKLQF-UHFFFAOYSA-N 408.241 2.512 0 3 HFAF O=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(-c3ccc(C(=O)O)cc3)cn12 1486912 XXVDZWXTCVZDLM-UHFFFAOYSA-N 401.378 2.586 0 1 HFAF Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1nccc(N)n1 13649085 WCXGDYBIVYAVDQ-NSCUHMNNSA-N 411.460 2.667 0 1 HFAF O=C(O)C(=O)CC(=O)c1cc(I)cn1Cc1ccc(F)cc1 13674039 VDJSPLGSMYAWAM-UHFFFAOYSA-N 415.158 2.507 0 1 HFAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(C)c(C)cc4c3=O)C[C@@H]21 13863036 CLIPGTAXZKATAJ-LAUBAEHRSA-N 419.525 2.977 0 1 HFAF COc1cc(C[C@H](C)NCCCN(C)C)c(OC)cc1I 26016639 YHWBSLYPLFBLPQ-LBPRGKRZSA-N 406.308 2.781 0 1 HFAF C[C@@H]1CCCCN1CCNC(=O)c1ccc2c(=O)n(C3CCCCC3)c(=O)[nH]c2c1 28642538 CEBGWZOLZYYLRB-MRXNPFEDSA-N 412.534 2.799 0 1 HFAF C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2cccc(Cl)c2F)n1 34024769 SNCCUTVKNBUBRR-SECBINFHSA-N 420.919 2.726 0 1 HFAF COCC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)[C@@H]2C1 95874007 DBAXGKQCDLOEIZ-LSQMVHIFSA-N 424.541 2.760 0 1 HFAF COc1ccc(C[C@@H]2CCc3cnnn3COC[C@@H](c3ccccc3)NC2=O)cc1 95898422 RPEPJDZJYGGDNL-UGKGYDQZSA-N 406.486 2.923 0 1 HFAF O=C(COC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1 102412703 VNSYAQGELMOWKW-FPXVXZFJSA-N 403.866 2.916 0 1 HFAF CCC(CC)(NC(=O)c1ccc(C2CCOCC2)c(OCC2CC2)n1)C(=O)NC 143475028 QGNMTFHVDPFUHG-UHFFFAOYSA-N 403.523 2.799 0 1 HFAF C[C@@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(F)cc1 205035329 BQORMBHRQYHMMG-OUZNOSRWSA-N 421.436 2.796 0 1 HFAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(N)ncnc3[nH]2)C[C@@H](C)O1 586969083 GHOFJLXLFVNTNM-TXEJJXNPSA-N 422.518 2.784 0 1 HFAF NCCOCCOCCc1nc2cc(Br)c(Br)cc2[nH]1 587246682 UJOIMXGGHPRDEU-UHFFFAOYSA-N 407.106 2.622 0 1 HFAF CCOC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@H](OC)C1 587584173 XACXUPJATJTWDX-FGSXEWAUSA-N 413.426 2.970 0 1 HFAF O=C(O)c1ccc2c(c1)NC(=O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596766 RTWMXCIFVSWXIZ-VGOFRKELSA-N 403.346 2.900 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc(CC(=O)OCc3ccccc3)[nH]c2c1 587782985 UXYBHZWPIUEGIV-UHFFFAOYSA-N 401.488 2.927 0 1 HFAF CCc1ccc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)nc1 1857556216 PCBSZKOSTVUCPM-GOSISDBHSA-N 409.412 2.843 0 1 HFAF CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3C(C)=CC[C@H](O)C(C)(C)C(=O)[C@@H](O)C[C@]31C[C@]2(C)O 2356412171 JLLRIQKRZIZIFW-GPUXCLFFSA-N 408.535 2.533 0 1 HFAF CC=CC=CC(=O)O[C@@H]1CCC=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCC)OC1=O 2356723094 YIEDBQBSGKLDQQ-CTAFRAEOSA-N 422.474 2.956 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 770891 YKWCPCFHHDCLNI-LDQXTDLNSA-N 411.458 2.507 0 1 HFAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4044161 QMWIJSJTRRMNNJ-UNMCSNQZSA-N 424.501 2.566 0 1 HFAF Cn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1 13472323 MWPIAGIXDKLYME-UHFFFAOYSA-N 418.373 2.644 0 1 HFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@@H](CC(C)=O)c2cc3ccccc3nc2-1 29399726 CKGPALBGEKHJAU-MBSDFSHPSA-N 404.422 2.600 0 1 HFAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C)cs1 82069257 LTDNGNPXBGLBOX-DLBZAZTESA-N 401.532 2.684 0 1 HFAF Nc1ncc(-c2ccc(C3(c4noc(-c5cnn6cccnc56)n4)CCC3)cn2)cn1 96175428 BUGJNVWJKANADI-UHFFFAOYSA-N 411.429 2.684 0 1 HFAF C#CCN(Cc1ccc(F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140390651 FNWCZZBUVDRQIM-OAQYLSRUSA-N 400.404 2.719 0 1 HFAF CCOC(=O)[C@H]1C(COC(=O)c2ncc(Cl)c(Cl)c2Cl)=NC(=O)N[C@H]1C 169691824 KBPSLUOZGOXVMZ-IMTBSYHQSA-N 422.652 2.931 0 1 HFAF COc1cc2[nH]c(=O)n(C)c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl 299836434 GSOJBSUDYOOTBR-UHFFFAOYSA-N 402.259 2.983 0 1 HFAF NC(=O)C1CCN(c2c(Cl)cncc2-c2cccc(N3CCOCC3)c2)CC1 299857067 CIMNJMWGLYXEMZ-UHFFFAOYSA-N 400.910 2.940 0 1 HFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)cc2)cs1 299880901 NBIFQMLLDFICIO-INMHGKMJSA-N 407.923 2.698 0 1 HFAF CCCC(=O)c1c(C)nn(CCCN2CCN(c3ccc(C)cc3)CC2)c(=O)c1N 473111786 BDMGOUBMTOVKEO-UHFFFAOYSA-N 411.550 2.637 0 1 HFAF CN(C)c1ccc([C@@]2(C(O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587568196 AZTQIWZBWZYMFY-AUSIDOKSSA-N 407.422 2.626 0 1 HFAF CC(C)[C@]1(CS(=O)(=O)N(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609952 WOVNNVCDAAVSDB-PXNSSMCTSA-N 405.472 2.640 0 1 HFAF CCOC(=O)Cn1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nn1 587755921 BOOOFMGOQJSSFL-BMLIUANNSA-N 411.275 2.541 0 1 HFAF COc1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(c2cc(C)nc3ncnn23)C1 1772612759 FDUWCGCNAVQBEV-CYBMUJFWSA-N 400.870 2.950 0 1 HFAF O[C@@H]1[C@H](NCc2cc(-c3ccccc3)no2)[C@H]2CO[C@@H](O2)[C@@H]1n1cnc2ccccc21 2356696129 JKJZNIBNZYVLSE-JLMDMGSGSA-N 418.453 2.507 0 1 HFAF O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1 6344608 NEDSIIOTKMFFNT-JTHBVZDNSA-N 409.482 2.968 0 3 HFAF COc1ccccc1N1CCN([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1 55166885 CROREQCUPPQWJP-LJQANCHMSA-N 415.559 2.671 0 3 HFAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)C/C=C/c1ccccc1 61928078 UEFFHHLCQPZRMO-QWDXWUACSA-N 412.511 2.894 0 3 HFAF COc1cc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(N)=O)c3N2)cc(OC)c1OC 866734 JCEIILYDGXUEKT-GWCFXTLKSA-N 400.357 2.668 0 1 HFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(C)=O)CC(C)(C)O2 2487210 MTZUWFRWZUMYQU-HKUYNNGSSA-N 406.523 2.675 0 1 HFAF O=C(N[C@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1)c1ccco1 3841241 BOWWVJZOCRCJCF-JSGCOSHPSA-N 418.247 2.772 0 1 HFAF biogenic CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 5850964 MSEARFWMWBPUNS-UHFFFAOYSA-N 417.387 2.858 0 1 HFAF COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccoc2)cc1 12355065 MQSSGFQFAMCCIE-OAQYLSRUSA-N 413.518 2.996 0 1 HFAF CC(C)[C@@H](NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@@H](CCC(=O)O)C(=O)O 25110097 AAVPYXIRAZRMOV-ZBFHGGJFSA-N 415.379 2.731 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccc(-c2cnco2)s1 43072990 LZMNDRRKWFKOTB-CQSZACIVSA-N 417.512 2.938 0 1 HFAF CCC[C@@H]1C(=O)c2nc(CCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O 100034600 GVANALCCWSDROI-OAHLLOKOSA-N 407.474 2.554 0 1 HFAF CC(C)CCNC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168511471 KUJNPNPQWLVBBQ-PLACYPQZSA-N 401.595 2.969 0 1 HFAF CC(C)Nc1cc(Nc2ccn3nccc3n2)ncc1C(=O)NC[C@@H](F)C(C)(C)O 219932922 OUCUNVKXSOPBBS-OAHLLOKOSA-N 415.473 2.527 0 1 HFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1 587228173 HSPSAEUHNQUXMC-UHFFFAOYSA-N 400.366 2.899 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2cc(Br)cnc2[nH]1 587566401 KYSBBXNYJIHDCJ-UHFFFAOYSA-N 400.273 2.639 0 1 HFAF Nc1ccccc1[C@]1(C[C@H](N)C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576462 ORZIPOLCHMQMBX-QUZZAMIASA-N 420.421 2.634 0 1 HFAF CN1CCN(c2ncc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CC1 587597412 UZFLWHXLXQKYGN-KNQAVFIVSA-N 418.453 2.637 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc([C@@H]3CC3(F)F)n2)cc1OC(F)F 653664376 QUSVORHNBLUKAM-DCAQKATOSA-N 411.359 2.822 0 1 HFAF C[C@]1(c2ccc(-n3cnnn3)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697121 LGWCJUNUYWYEBN-FUHWJXTLSA-N 421.354 2.683 0 1 HFAF CCOC(=O)C1(C(=O)OCC)CC[C@]2(C1)N[C@@H](C)Cc1c(OC)ccc(OC)c12 963641838 XVFLUJKHTZPJBY-RCDICMHDSA-N 405.491 2.730 0 1 HFAF OC[C@@H]1CCc2c(sc3nc(-c4ccc(CN5CCOCC5)cc4)nc(O)c23)C1 1772579315 LVJAJQGONTZSAZ-OAHLLOKOSA-N 411.527 2.993 0 1 HFAF CCC(CC)O[C@@H]1C=C(C(=O)NCc2cccc(Cl)c2)C[C@H](N)[C@H]1NC(C)=O 1857747831 WXZJGYQZLVBFLE-XUVXKRRUSA-N 407.942 2.692 0 1 HFAF CC(=O)O[C@@H]1C[C@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]2CCC=C(CO)[C@]12CO 2356317200 WZXDYFGAPXFFEI-LLSUPYBVSA-N 404.459 2.533 0 1 HFAF CCCN(CCC)CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2 6839679 RQZIJQKCYQVDMX-UHFFFAOYSA-N 418.563 2.616 0 1 HFAF CC[C@H](C)[C@@H](NC(=O)CSc1nnc2c3ccccc3n(CC)c2n1)C(=O)OC 7096759 USGIAWGKZDJSHL-BLLLJJGKSA-N 415.519 2.795 0 1 HFAF biogenic CCNc1nc(NCCCNC(=O)c2ccncc2)nc2cc(OC)c(OC)cc12 82118774 IPHIXVFAHMXJQA-UHFFFAOYSA-N 410.478 2.706 0 1 HFAF COc1ccc2nc3c(cc2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CCN2C)C3 95564305 AVKJLWDSLYEXEQ-UBFVSLLYSA-N 402.494 2.977 0 1 HFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1CC 95881260 KDMCPHQCIBUSDF-HOACDTSZSA-N 421.541 2.528 0 1 HFAF O=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3ccncc3C2)n1 96269624 BLCNSEHILFIFIG-UHFFFAOYSA-N 406.515 2.720 0 1 HFAF CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)n1 96271654 YBUNCLGRFGHETR-UHFFFAOYSA-N 424.427 2.653 0 1 HFAF CCOC(=O)C1=C(O)CCC2(C(=O)OC(C)(C)OC2=O)[C@H]1c1ccccc1OC 102207283 SMSZSROOHHMRAE-INIZCTEOSA-N 404.415 2.770 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2OC)CC(=O)c2cc(C)cc(N)c2O1 587401067 VEIFMFRZTQHWND-JOCHJYFZSA-N 413.426 2.587 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(Cn2cccn2)n1 587868792 SQXXPZLVHRYMCQ-UHFFFAOYSA-N 417.351 2.560 0 1 HFAF CC(=O)c1ccc2c(c1)[C@@](C)(c1cnn(C)n1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622859 CZLZLCBJLQQJJK-KKSFZXQISA-N 414.462 2.528 0 1 HFAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2cnc3ccc(Cl)nn23)N1 962635838 KNTLWGKPLFRKFU-ABAIWWIYSA-N 412.755 2.970 0 1 HFAF COc1ccc(C[C@@]2(C(=O)O)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962659090 FLGZSUCIXYMSON-ZEQRLZLVSA-N 420.465 2.865 0 1 HFAF Cc1nc(CC(=O)Nc2cc(C(=O)c3cn(C(C)C)c4ccncc34)ccn2)n[nH]1 1772622258 VXDCHCYTCYSZJJ-UHFFFAOYSA-N 403.446 2.851 0 1 HFAF N=C(N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCC(=O)NC1CC1 1857553008 IIDYPORARLHDCE-UHFFFAOYSA-N 404.474 2.630 0 1 HFAF O=C(CF)CNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)OCc1ccccc1 1857592200 WLGNMMNOZVMSDW-SFHVURJKSA-N 406.841 2.832 0 1 HFAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)[C@@H]1C[C@H]2CC[C@H]1O2 1857770745 RVDCKDJNMWAMFC-LGFFLQIISA-N 414.527 2.737 0 1 HFAF Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccccc3)c(O)nc2c1 8579474 RYNWRUGBMCULLR-UHFFFAOYSA-N 418.501 2.587 0 3 HFAF COC(=O)[C@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1cccc(Cl)c1 96019075 BOYXDRMNJBFVSD-LJQANCHMSA-N 422.934 2.529 0 3 HFAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCOCCO 4206635 MLPJSTCUXSHLLD-UYAOXDASSA-N 418.877 2.566 0 1 HFAF CN(CCCNC(=O)Cn1ncc2c([nH]c3ccccc32)c1=O)Cc1ccccc1 6937233 FZRAKPKQLZHSTB-UHFFFAOYSA-N 403.486 2.516 0 1 HFAF COC(=O)C1=CO[C@H](O)[C@H]2[C@H](C)n3c4ccccc4c4cc(C(=O)O)nc(c43)C[C@@H]12 13308280 LZGVQMDOYIHEME-PZXADDRCSA-N 408.410 2.643 0 1 HFAF biogenic CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1F 26004212 QDUKTTRIWBBFKU-WXDLFAFCSA-N 420.481 2.543 0 1 HFAF OC1=NCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(O)cc3)c3ccccc32)CC1 26377713 RFFRELQFYPAOJT-DHIUTWEWSA-N 406.530 2.816 0 1 HFAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(CNCC)s1 28827371 CFMOTHAWMAIEHH-INIZCTEOSA-N 410.490 2.997 0 1 HFAF NS(=O)(=O)c1cc(S(=O)(=O)O)c(Oc2ccccc2)cc1NCc1ccco1 40505104 KBQLEQXRAGVWDK-UHFFFAOYSA-N 424.456 2.578 0 1 HFAF COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(C)c(C)c2)cc1 43178294 JFTNAHZEOMLTPQ-HXUWFJFHSA-N 417.531 2.798 0 1 HFAF COCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccc(OC)cc4)cc3)[C@H]2C1 95874008 DBAXGKQCDLOEIZ-VDKIKQQVSA-N 424.541 2.760 0 1 HFAF C[C@H](Nc1nccn2c(-c3ccc(O)cc3)cnc12)c1ccc(S(N)(=O)=O)cc1 96917509 FJGRGSCGPBAWKF-ZDUSSCGKSA-N 409.471 2.922 0 1 HFAF COc1cc([C@@H]2[C@H](C(C)=O)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 110650283 RKRNGPWPXQMAQD-LEWJYISDSA-N 406.438 2.782 0 1 HFAF CO[C@]12C=C[C@]3([C@H]4[C@@H]1CC[C@H]4O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 169692700 DKJLFLVTHYALFV-ABOJBZBDSA-N 421.537 2.774 0 1 HFAF COc1cc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)ccc1OS(=O)(=O)O 299853676 OHRMBJQSHQAYNB-YOEHRIQHSA-N 411.451 2.788 0 1 HFAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)C1 299876681 GCKAISIIGFLDQR-ZIFCJYIRSA-N 401.850 2.762 0 1 HFAF CCO[C@@]12C[C@H]3[C@@H](CC[C@H]4[C@@]5(C(=O)OC)CCC[C@@]34[C@H](O)OC5)[C@@H](C)C1=CC(=O)O2 473153125 YYHHIADJWFSLJF-MTMWQECZSA-N 420.502 2.563 0 1 HFAF CN1CCN(CCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CC1 587656756 MTBPNTNWDCTLRS-UHFFFAOYSA-N 412.440 2.619 0 1 HFAF O=C([C@@H]1CN2CCC[C@H]2CO1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658420 PUUWLXFTUYJUMK-LIRRHRJNSA-N 411.408 2.845 0 1 HFAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2cc(F)c(Br)cc2F)c1O 587943875 RBOVAYVZJMUYOJ-ZCFIWIBFSA-N 406.135 2.572 0 1 HFAF Cc1cc(-c2ccncc2NC(=O)c2nc(-c3nccs3)ccc2N)nc(N)n1 653728683 KSCWGDPPXFFNAQ-UHFFFAOYSA-N 404.459 2.782 0 1 HFAF CCOC(=O)[C@@]1(c2ccc(F)cc2F)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963218020 BLJLLEHXBFFREZ-KNQAVFIVSA-N 412.392 2.919 0 1 HFAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN(C)C 1772590756 UNZDSNNEVNGCGY-UHFFFAOYSA-N 405.568 2.907 0 1 HFAF Nc1ccccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ccccc32)cc1 1857545509 LUMZHUSRIFZWMZ-BKUYFWCQSA-N 412.449 2.922 0 1 HFAF Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)(=O)=O)c4)c3c2)cn1 1857642024 XUAJCFLNMSRSIO-UHFFFAOYSA-N 408.483 2.978 0 1 HFAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@@H](OCc3nc4ccccc4[nH]3)C2)cc1 2356299721 NNQDDWBEGAMPGF-LPHOPBHVSA-N 403.479 2.706 0 1 HFAF COC(=O)N1c2ccc(OC)cc2[C@@]23CCN4C(=O)C=C[C@@]45CC[C@@]12[C@@H](C5)C(=O)C3 2356418807 XGFKAOAZUQEITJ-KKPKCPPISA-N 408.454 2.572 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(CNc5cc(OC)c(OC)cc54)[C@H]3C[C@@H]12 2356652884 TVGWKEGHPRMQLA-XLHSGOFPSA-N 414.502 2.553 0 1 HFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C[C@H](O)[C@H](O)CCC1 2356728685 SCJLXYAZSYMPRD-HAMAZVHSSA-N 419.562 2.883 0 1 HFAF COC(=O)CCc1cc(OC)c2c(c1)[C@@H](CO)[C@H](c1cc(OC)c(O)c(OC)c1)O2 2356729516 ONGWUHXCJPXZGX-VFNWGFHPSA-N 418.442 2.733 0 1 HFAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)O)c3nc(NC(=O)C4CCC4)sc3C[C@@H]12 2356820165 FIUBOQIGOFBUDN-ODSVIDTJSA-N 422.547 2.772 0 1 HFAF COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1ccccn1 4848221 DZSAESHGIUPKKZ-UHFFFAOYSA-N 412.490 2.757 0 3 HFAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCO 4212819 QALXBRMWPAAHQM-QZTJIDSGSA-N 408.495 2.835 0 1 HFAF CN(CCO)CCc1ccc(-n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1 13538672 LRSZQKQTVQFILF-UHFFFAOYSA-N 403.486 2.842 0 1 HFAF N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCCc2ccccc2)c2ccccc2)c1 27855514 JXOFUTQSALVIIG-OAQYLSRUSA-N 400.482 2.801 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82198578 QIVMLVVYJCTSOP-HTFCXVOKSA-N 402.535 2.977 0 1 HFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@@H]3CCOC3)CC2)nc1)N1Cc2ccncc2C1 167993356 JHTJSLKCFYFOMF-GOSISDBHSA-N 419.485 2.677 0 1 HFAF CCc1c(-c2ccc(N3CC[C@@H](C4(N(C)C)CC4)C3)cc2)[nH]c(=O)c(C(=O)O)c1O 206159411 YHQURXODDGBXEK-OAHLLOKOSA-N 411.502 2.929 0 1 HFAF CC(C)(Oc1cccc2cccnc12)C(=O)NC[C@@H](O)CN1CCc2ccccc2C1 220094158 IZEQSILFMCBRBW-OAQYLSRUSA-N 419.525 2.928 0 1 HFAF Cc1csc([C@@](O)(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)C(F)(F)F)n1 587093764 GOSQDIVIVPULSC-ZDUSSCGKSA-N 407.395 2.567 0 1 HFAF Oc1nc(O)c(I)c(-c2nc3cc(Cl)cc(F)c3[nH]2)n1 587183416 XRUYQUQLQIRZRC-UHFFFAOYSA-N 406.542 2.828 0 1 HFAF COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430035 FNYWFZLMFBMVFS-GYCJOSAFSA-N 419.433 2.962 0 1 HFAF COc1cc2c3c(c1)OC1([C@H]4COC[C@H]1CN(C(=O)OC(C)(C)C)C4)[C@@H](C2)C3=O 587444429 PBPCMLGYKXIVQI-FMKPAKJESA-N 401.459 2.695 0 1 HFAF C/C=C1\NNC(=O)C(c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)=C1CC 587924337 SKJHTHZXSNGAON-RZNTYIFUSA-N 404.517 2.883 0 1 HFAF CN1C(=O)[C@H]2[C@H](N=C(Oc3ccc(Cl)cc3)N2Cc2cccc(F)c2)N(C)C1=O 1772608313 GKVNDCOBHVFRFM-IAGOWNOFSA-N 416.840 2.948 0 1 HFAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CNC3)[nH]c3ccc(Cl)cc23)c1 1857558438 CATIXNAUZNBGLT-UHFFFAOYSA-N 417.918 2.973 0 1 HFAF C[C@H](n1cnn2cccc2c1=O)C1(O)CCN(C(=O)C[C@@H](C)c2ccccc2)CC1 1857637931 XOTYOXIRFGNVPF-MSOLQXFVSA-N 408.502 2.604 0 1 HFAF C[C@@H](n1cc(-c2cccc(N)c2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857748383 JSLHYAFZTUMBHT-ZUOKHONESA-N 411.416 2.546 0 1 HFAF COCCNc1nc(NCCN2CCNC2=O)c2sc(-c3ccccc3)cc2n1 61906140 XXAQKCYWQCBYBM-UHFFFAOYSA-N 412.519 2.854 0 3 HFAF O=C(NCc1ccc(F)cc1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1 2460774 MXVLJBFATLXPFQ-UHFFFAOYSA-N 409.442 2.869 0 1 HFAF COc1ccc(NC(=O)C[S@@](=O)CC(=O)Nc2ccccc2-n2cccc2)cc1 39982029 OSZICQJXXVMYGA-LJAQVGFWSA-N 411.483 2.812 0 1 HFAF CS(=O)(=O)Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1 143662321 RGEMRRIRNSUXOQ-UHFFFAOYSA-N 403.489 2.898 0 1 HFAF C/C(=C\c1ccc(Cl)cc1)S(=O)(=O)Nc1ccc(F)cc1S(N)(=O)=O 143823232 KTMTUGUPALZGRR-CSKARUKUSA-N 404.872 2.929 0 1 HFAF CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@@H]1c1cccnc1 169301642 BRQQPZMKNJUDNH-PEOGOYOCSA-N 405.491 2.805 0 1 HFAF CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CN)c1ccc(F)c(Cl)c1)CC2 169326164 OYQCTXJSPXUAFH-MRXNPFEDSA-N 406.893 2.857 0 1 HFAF CC1(C)O[C@@H]2O[C@@H](Cc3cn4ccccc4nc3=O)[C@@H](OCc3ccccc3)[C@@H]2O1 169326955 UZKQGHSZMIRTFW-UFGBVDADSA-N 408.454 2.699 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@H](C)O)c3F)C2)cc1 169709854 KVFZBDCJGFCNCY-YZVOILCLSA-N 417.481 2.835 0 1 HFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1OCc2ccccc21 209411199 ORNHFOFQEJYMMA-VQTJNVASSA-N 413.905 2.677 0 1 HFAF CN(C[C@@H](O)CN1CCc2ccccc2C1)c1cccc(CNC2CCOCC2)c1 219778102 CDGRGCNRTUXAGY-RUZDIDTESA-N 409.574 2.811 0 1 HFAF FC(F)c1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCNCC3)n2)n1 224862768 BUJRKYOHJDUKTN-UHFFFAOYSA-N 408.416 2.620 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(SC)cc3[nH]2)[C@@H](C)O)cc1 586933973 AGEHPHWKSPEUTH-DIFFPNOSSA-N 407.517 2.694 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(C(=O)O)cc2[nH]1 586946658 SQSUNFHAXCHPSD-CQSZACIVSA-N 415.471 2.694 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CS(C)(=O)=O)(c1ccc(C(F)(F)F)nc1)O2 587380774 AEBJBNNINSRYCF-KRWDZBQOSA-N 414.405 2.896 0 1 HFAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ncccc1-n1cccn1 1772606056 MSEZGGXOLYNDLJ-STQMWFEESA-N 417.395 2.839 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5C[C@H]4CN5)cc3)sc2n1 1857575816 VSUINSXMIMTYLR-RDJZCZTQSA-N 407.543 2.710 0 1 HFAF C[C@H]1CCCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857588703 VJNZBZZDDRZSJH-WMZOPIPTSA-N 401.532 2.894 0 1 HFAF COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3c(c2)ncn3C)C1 1857764240 XNTAXLNFGLMJPF-UHFFFAOYSA-N 407.879 2.687 0 1 HFAF COC(C=CC=CC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@@H]12)OC 2356454338 IHLICQZFMFYTOA-AUUXCDECSA-N 420.502 2.690 0 1 HFAF C[C@H](CCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356753467 AHNZPQNYGMNACV-CXCUYFJJSA-N 405.447 2.849 0 1 HFAF O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1 13634785 JWXVFBFXDQXOAN-GGAORHGYSA-N 414.546 2.776 0 3 HFAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@H](OC(C)=O)[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@H]12 61906401 UOLLWPKEKVQFPK-WQKBJAOVSA-N 408.535 2.834 0 3 HFAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 4545973 YBKFQMSWLKTWKU-ROPHOZQPSA-N 414.502 2.918 0 1 HFAF O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1Cc1cccc(Br)c1 13612233 IQYUWUKJUGBOBI-UHFFFAOYSA-N 400.188 2.600 0 1 HFAF O=C1NCCC[C@@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 29129552 HAENBDUKPFQEAN-INIZCTEOSA-N 422.890 2.538 0 1 HFAF COc1cc2c(cc1OC)[C@@]13OC[C@@H](c4c(ccc(OC)c4OC)[C@@]1(C)O)N3CC2 36418134 SZBJWBLXAUFAPL-PBNUPURSSA-N 413.470 2.725 0 1 HFAF biogenic C[C@](N)(CO)C(=O)Nc1ccc(C(=O)NCc2ccc(-c3ccccc3)cc2)cc1 38225372 QRNRVAQBGQQTEI-DEOSSOPVSA-N 403.482 2.932 0 1 HFAF COc1cc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc(N)c2cc1OC 82132203 ANLMPZNKDWDJOW-UHFFFAOYSA-N 407.474 2.758 0 1 HFAF CCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 82209696 VARSMVXYQSJGKS-SFHVURJKSA-N 420.469 2.745 0 1 HFAF COc1cc2c(cc1OC)[C@]1(Cc3ccc4c(c3[C@H]1OC(C)=O)OCO4)N(C)CC2 85766628 HTLXWDJBTOCUFB-PKTZIBPZSA-N 411.454 2.976 0 1 HFAF O=C(O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1 95901308 BPSRPVVMUNHJKG-WNTVXSPWSA-N 416.405 2.939 0 1 HFAF CN1CCN(c2cccc(-c3cnn4c3N=C[C@@H](c3ccc(O)cc3)[C@H]4N)c2)CC1 95921399 KIMZUJNGIVVWNZ-UNMCSNQZSA-N 402.502 2.965 0 1 HFAF in-vitro N[C@H]1CCc2ccc(OCCNS(=O)(=O)C3CC3)cc2[C@H]1Cc1ccccc1 142434968 JWNSHDCTTNZQAP-YADHBBJMSA-N 400.544 2.747 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1OCCN1CCN(c2cccc3ccccc23)CC1 195435367 XVVQTXOUNBDUSY-VKGYTVAMSA-N 417.509 2.701 0 1 HFAF COc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)N=C(N)O[C@H]4C[C@H]43)c2F)nc1 226079456 UIOZLTMFHBMGQX-MPSXMAJESA-N 406.364 2.519 0 1 HFAF COc1ccc(OC)c(Nc2nccnc2NS(=O)(=O)c2cccc(N)c2)c1 299819906 DMQYUANJYAVSHD-UHFFFAOYSA-N 401.448 2.620 0 1 HFAF COC(=O)c1cc(Cl)c2[nH]c(COc3ccc(S(N)(=O)=O)cc3C)nc2c1 586930323 PQYFYHOSUPOJJT-UHFFFAOYSA-N 409.851 2.538 0 1 HFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc4c(cc3[nH]2)NC(=O)CC4)s1 587024077 NGBZIPQHMFIQSS-UHFFFAOYSA-N 400.464 3.237 0 1 HFAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC(N)=O 587575107 APGSLBNFZJOIMF-NFBKMPQASA-N 421.405 2.968 0 1 HFAF COC(=O)C[C@@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962904973 OJINCTBZAYOMLZ-KXBFYZLASA-N 422.250 2.994 0 1 HFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](C[C@@H]2COCCN2)(c2ccccc2)N1 962999220 UBDUUTRXLQTFHF-JRQSSSKMSA-N 422.859 2.839 0 1 HFAF Cc1c(C(=O)N2CCC(c3nccs3)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857584480 UOIBCGSBHYDTGI-UHFFFAOYSA-N 410.503 2.641 0 1 HFAF COC(=O)[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)N(C)CCO)[C@H](C)[C@H]3CC[C@@H]12 2356484965 NTVWWGZHLSTRMP-JONINMLRSA-N 421.578 2.776 0 1 HFAF CC(=O)O[C@H](CC=C[C@@H]1CC=CC(=O)O1)C[C@H](O)C[C@H](O)CCc1ccccc1 2356581344 SOKKATKOQDZRTL-GXRSIYKFSA-N 402.487 2.871 0 1 HFAF O=C(NCCCN1CCCC1=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 2493898 RFLOJWXLOXEJSF-XZOQPEGZSA-N 417.509 2.652 0 1 HFAF COc1ccccc1[C@@]1(CC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)CC(=O)N(C)C1=O 14878558 LTIPMOMYNLWFNP-IXSCTUAXSA-N 410.514 2.749 0 1 HFAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]3CCC[C@H](O)C3)cc2)cc1 36089049 SMIPFSAKTAQFJC-FUHIMQAGSA-N 419.499 2.645 0 1 HFAF O=C1C(=O)N(Cc2ccc3c(c2C(=O)O)OCCO3)c2ccc(Br)cc21 66166928 ALXMSKACQCRMOE-UHFFFAOYSA-N 418.199 2.648 0 1 HFAF in-vitro Cc1cnc(N2CCN(c3ncccn3)CC2)nc1NCCCN(C)c1ccccc1 82204159 WQGKFUHXTYYOGR-UHFFFAOYSA-N 418.549 2.840 0 1 HFAF COc1cccc(-n2c(SCC(=O)NCc3ccco3)nc3nnc(C)c-3c2N)c1 103622962 ZPPNFTIVHWRSHQ-UHFFFAOYSA-N 424.486 2.668 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ccc(Cl)cc4-n4nccn4)C[C@H]3C2)n1 116821606 ZJUDLNJKHLHTFY-HOTGVXAUSA-N 423.908 2.536 0 1 HFAF CCCn1cc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)cn1 143061466 JUURNCDFTFERJD-LJQANCHMSA-N 422.485 2.534 0 1 HFAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCO)C21CC1 168592411 RTGDIUDZQSEPOF-YYIAUSFCSA-N 419.319 2.715 0 1 HFAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2ncccn2)C1 218412328 BAXJLPUVDTUTBR-UHFFFAOYSA-N 408.771 2.928 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nnc(-c2cccc(F)c2)o1 221666469 ILNTZEINCNMYCW-JTNHKYCSSA-N 414.397 2.545 0 1 HFAF O=S(=O)(Nc1ccccc1-c1nc2ccnc(O)c2[nH]1)c1ccc2c(c1)OCCO2 586949915 GLSMMOBPFAUMRQ-UHFFFAOYSA-N 424.438 2.903 0 1 HFAF NS(=O)(=O)c1ccc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2c1 587221668 HCLMSTXFAXPEBF-IBGZPJMESA-N 406.467 2.730 0 1 HFAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCc1nnnn1C 587439417 UEXANRULTUXQCN-IVZQSRNASA-N 422.441 2.685 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(O)c(C(N)=O)cc32)N1 587745756 GMTIHTZFPCZFSD-UGZDLDLSSA-N 420.282 2.902 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3c2cnc(O)c3C(N)=O)N1 587751901 ZWGWFKHGKNUITH-UGZDLDLSSA-N 420.282 2.902 0 1 HFAF CC(C)[C@@]1(CS(=O)(=O)N(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587840954 OGJJWQXMFXWHFW-BDJLRTHQSA-N 407.349 2.865 0 1 HFAF COc1cc2c(cc1OC)[C@]1([C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6C1(OCCO1)[C@H]53)N(C)[C@H](C)C2 962561640 DMJWTENERSJPLE-XXQKLQJYSA-N 409.526 2.906 0 1 HFAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](Cn3c(=O)oc4ccccc43)N12 962647156 UUOSZGIJDIQPBE-MBSDFSHPSA-N 403.438 2.983 0 1 HFAF C[C@]1(c2ccc(Br)cn2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857570194 OGNSVSGDVNXFNR-QGZVFWFLSA-N 424.201 2.772 0 1 HFAF Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc(Cc3cccc(CO)n3)ns2)[nH]1 1857642049 IHPKXSCATRDYFP-UHFFFAOYSA-N 418.486 2.528 0 1 HFAF O=C1COc2c(cc(O)cc2[C@H](O)CNCCCc2cccc(C(F)(F)F)c2)N1 1911578308 NLCVIOXNVHXDTO-QGZVFWFLSA-N 410.392 2.998 0 1 HFAF Cn1c(CO[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@@H]2F)nc2ccccc21 2356299980 RKHNAKKVEWOYCP-PXNSSMCTSA-N 417.506 2.716 0 1 HFAF CC[C@H](C)CC(=O)O[C@@H]1CC(C(=O)OC)=C[C@H](OC(C)=O)[C@H]1OC(=O)[C@@H](C)CC 2356489534 AWFAFKMQWUSBCN-CQNYRRQJSA-N 412.479 2.727 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(CNc5c4ccc(OC)c5OC)[C@@H]3C[C@@H]12 2356652317 WMTJYGDCEAUNSW-CQGRFLGCSA-N 414.502 2.553 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(C(=O)OC(C)(C)C)CC1 13813934 UJXLXJDUNDJGJC-UHFFFAOYSA-N 413.902 2.640 0 1 HFAF C[C@@H](NC(=O)c1cn(CCN2CCOCC2)c2ccccc2c1=O)c1ccccc1 28864414 KGAMBNCZDYGQDK-GOSISDBHSA-N 405.498 2.825 0 1 HFAF CCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205836 KEWWWNORRVDIJY-IAGOWNOFSA-N 412.490 2.728 0 1 HFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@H]1CN(C)C 95711101 XAOCIXPYQVKKOC-MDOVXXIYSA-N 401.482 2.669 0 1 HFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ncn3C)n2)cc1 96283257 RUKPARYVYJUSPH-INIZCTEOSA-N 409.494 2.787 0 1 HFAF O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CS(=O)(=O)CC3)cc1 96927472 OWWQEDDZRXCMRH-UHFFFAOYSA-N 409.467 2.985 0 1 HFAF COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cccnc2)cc1 100108777 QAONANBUMFNFFS-NPHXMPSESA-N 421.522 2.886 0 1 HFAF COc1ccc(NC[C@H]2C(=O)N(C(=O)c3cc4ccccc4oc3=O)N=C2C)cc1 169351913 ZMXAVFQLWVRSGB-GOSISDBHSA-N 405.410 2.888 0 1 HFAF COCCN1C(=O)CC[C@H](c2nc3cnnc(O)c3[nH]2)[C@H]1c1ccccc1Cl 587062743 KHYJXJLOOLEYLU-YVEFUNNKSA-N 401.854 2.806 0 1 HFAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc3nc(O)[nH]c3cc2[nH]1 587184281 AMABJGLDESRYQI-JTQLQIEISA-N 419.226 2.992 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2C(=O)OC(C)(C)OC2=O)N1 587832894 LILCNLBHGAIWBI-CQLKUDPESA-N 400.244 2.790 0 1 HFAF Cc1ccc(CC(=O)N2CCN(c3cc(NCCN)c4ccccc4n3)CC2)cc1 653838813 WXMLZQAUNDFXIF-UHFFFAOYSA-N 403.530 2.805 0 1 HFAF CCOC(=O)c1cc2n(n1)CC[C@@H](C(=O)OCC)[C@]21NCCc2cc(Cl)ccc21 963392179 YJHVGTXAYHKBKL-KKSFZXQISA-N 417.893 2.686 0 1 HFAF O=C(NCC1(O)COC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772621776 WMQBNYRIOQHESD-UHFFFAOYSA-N 419.359 2.932 0 1 HFAF O=C(c1c(O)cc(O)cc1Nc1ccnn1Cc1ccccc1)N1Cc2c[nH]nc2C1 1857569178 MXRQUNHLHRJQOL-UHFFFAOYSA-N 416.441 2.965 0 1 HFAF Cn1cc(Nc2cc3c(N4CCOCC4)nc(=Nc4ccccc4)[nH]c3cn2)cn1 1857758406 NJPXYNUORFCJBP-UHFFFAOYSA-N 402.462 2.504 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)c1cccc(F)c1 61928959 GDUDDNCICVXERT-SFHVURJKSA-N 410.854 2.589 0 3 HFAF FC(F)(F)CCCCOc1ccc(-c2nnn(CCCCc3nnn[nH]3)n2)cc1 13452654 KIZAIBZMJKSDSB-UHFFFAOYSA-N 410.404 2.988 0 1 HFAF CCNC(=O)COc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 14966942 KWZAXBZEPADBLS-CQSZACIVSA-N 413.337 2.849 0 1 HFAF COc1c(-c2cc3n(c2)C[C@H](C)NC3)c(F)cc2c1N(C1CC1)C[C@H](C(=O)O)C2=O 45245903 DRWCTHHBIPDDQX-ZBEGNZNMSA-N 413.449 2.660 0 1 HFAF CSc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)C1 95574394 YCFSCWCCZHATDT-INIZCTEOSA-N 410.536 2.979 0 1 HFAF COc1ccccc1NC(=O)Cn1nc2c(c1C)N(C)S(=O)(=O)c1ccccc1-2 103198036 PERHEMXRXKMITI-UHFFFAOYSA-N 412.471 2.644 0 1 HFAF Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccno5)nn4C)ccc3[nH]2)n1 115836989 JLGYMBAPQRAWKP-UHFFFAOYSA-N 403.402 2.845 0 1 HFAF Cc1cc(C(=O)N2CC(C(=O)N(C)C)C2)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F 116909365 XJVWAJQBJWALFZ-OAQYLSRUSA-N 418.415 2.934 0 1 HFAF O=C(Cc1cccnc1)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143692493 MWOOOYWWBDFWEM-UHFFFAOYSA-N 404.499 2.973 0 1 HFAF COCC(=O)N1CCC(Oc2ccc(NC(=O)N3Cc4ccccc4C3)cn2)CC1 165925234 GGGKZJSRUDRDLY-UHFFFAOYSA-N 410.474 2.646 0 1 HFAF CC(C)N1C(=O)[C@@]2(N=C1N)c1cc(Br)ccc1CC21CCC(O)CC1 201213413 YDLBSXQISBBOCG-FPCQFERPSA-N 406.324 2.687 0 1 HFAF Cc1cccc(OC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2ccc(C)nc2-n2nccn2)n1 473162456 BHZMMRADYURJIR-ZHALLVOQSA-N 404.474 2.746 0 1 HFAF NS(=O)(=O)c1cccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c12 586997407 BYMJLMSLRREMGX-PLNGDYQASA-N 422.260 2.872 0 1 HFAF N[C@H](Cc1cscn1)c1nc2c(I)cnc(Cl)c2[nH]1 587029144 ISBOSURRGBCBQF-SSDOTTSWSA-N 405.652 2.915 0 1 HFAF COC(=O)c1cc2[nH]c([C@H](CCN(C)C)NC(=O)OC(C)(C)C)nc2cc1OC 587194139 MHVYVQRGFGXKTD-ZDUSSCGKSA-N 406.483 2.876 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1)[C@@H](C2)C3=O 587436666 TVXLNFWRHKQZHB-PXIJXODZSA-N 403.431 2.666 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cccc2cnccc12 653805002 OINWRIODZMQVCQ-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF COC(=O)[C@@]1(O)OC(=O)C(Cc2ccc3c(c2)CCC(C)(C)O3)=C1c1ccc(O)cc1 1772600006 DNBNVVOFWIDXAK-DEOSSOPVSA-N 424.449 2.911 0 1 HFAF C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 1857631845 VSVPLMPFEFTSNW-BKDOSTDSSA-N 407.422 2.710 0 1 HFAF CC(C)(C)OC(=O)N1CC[C@H](Nc2ncnc3ccc(-c4cnc(=N)[nH]c4)cc23)C1 1857642819 GFTIBLAEAKZHPE-HNNXBMFYSA-N 407.478 2.921 0 1 HFAF COc1cc(=O)oc(C=CC=CC=C[C@](C)(O)[C@@H]2O[C@@]3(C)[C@H](C)O[C@@]2(C)[C@@H]3O)c1C 2356564502 RCRXLARTQDULRN-IGMLNUEZSA-N 418.486 2.529 0 1 HFAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 768268 JSBNXEDXOJURMW-AABGKKOBSA-N 414.502 2.603 0 1 HFAF O=C(O)C[C@H](NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc(F)cc1 62224144 XKLZVTVODPFBIC-IBGZPJMESA-N 413.449 2.522 0 1 HFAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)C4CC4)C34CN(C(C)=O)C4)cc2)c1 95796791 HQHSKBWLUMIXTE-DHIUTWEWSA-N 420.509 2.660 0 1 HFAF O=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1 95901313 BPSRPVVMUNHJKG-MDBBVCDISA-N 416.405 2.939 0 1 HFAF NS(=O)(=O)c1ccc(N2C(=O)CS[C@@H]2c2ccc(Br)cc2)cc1 96917045 XODUFPOLWYVYRB-OAHLLOKOSA-N 413.318 2.875 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H](C)O)cc1 586937066 KNPVRZYNGATHKC-ABKXIKBNSA-N 413.858 2.764 0 1 HFAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3c[nH]c(=N)[nH]c-3n2)c1 587047930 CLJKAYOMOLRSMC-UHFFFAOYSA-N 401.858 2.680 0 1 HFAF CCOC(=O)[C@H](NC(C)=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337111 NLIPZYFJEVUUHN-KAGYGMCKSA-N 415.417 2.717 0 1 HFAF CCC12CN3CCN(CC(C3)[C@@]13Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1)C2 587588113 JNKNJLFPEPFLDQ-FBJHLJOOSA-N 406.482 2.750 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CC(=O)O)c1ccccc12 587768656 LQQIPAMCHUGWNO-DGIBIBHMSA-N 419.250 2.797 0 1 HFAF COC(=O)[C@H](C)[C@]1(c2cnccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587769539 GOKVEOZIOMIFGT-LIBAHTEVSA-N 408.271 2.965 0 1 HFAF COc1cc2c(cc1OC)[C@@](CN1CCNCC1)(c1cccs1)N(C)[C@H](C)C2 962640230 ZGRHFQARMSHFMK-ZHRRBRCNSA-N 401.576 2.791 0 1 HFAF Cc1cc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)ccn1 1857556564 MNGVYJXTKAOVTA-UHFFFAOYSA-N 406.515 2.985 0 1 HFAF COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(N)=O)C4)cc3n2)cc1Cl 1857575458 XREJCHUBVUVZKF-LBPRGKRZSA-N 415.881 2.919 0 1 HFAF O=C(O)CCC(=O)N1C[C@H](F)[C@@H](OCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1 2356398187 NFKIQIJOKYBQPI-GWCFXTLKSA-N 403.332 2.512 0 1 HFAF CC=C1CN2CC[C@]34c5ccc(OC)cc5N(C(C)=O)[C@H]3[C@@H](COC(C)=O)[C@H]1C[C@@H]24 2356768431 NZEPPVOKCINCGE-GGEUNONFSA-N 410.514 2.902 0 1 HFAF O=C1[C@@H]2C3C=CC([C@H]2C(=O)N1C1CCCCC1)[C@H]1C(=O)N(C2CCCCC2)C(=O)[C@H]31 2294256 MCOZDZJHNKOQRG-CVUDOADXSA-N 410.514 2.670 0 1 HFAF COc1ccccc1N1CCN(C(=O)c2c(C)oc3ncn(CC(C)C)c(=O)c23)CC1 8596392 PKKUSFNJGSTSOG-UHFFFAOYSA-N 424.501 2.925 0 1 HFAF C[C@H]1CCCC[C@@H]1NC(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 12539951 LTSUZGOBDBGZPV-ODYMNIRHSA-N 422.323 2.911 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@@H](C(C)(C)O)O4 13431331 UJRXJHPYROZVGI-UFYCRDLUSA-N 412.438 2.898 0 1 HFAF biogenic O=C(Cc1ccc(Cl)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 29041389 DJXFMECMJJONCX-UHFFFAOYSA-N 404.879 2.937 0 1 HFAF Cc1nc(-c2ccccc2)c2onc(-c3nnc(C(=O)NCc4cccnc4)o3)c2n1 40899957 YOCGHVAKODTYJT-UHFFFAOYSA-N 413.397 2.968 0 1 HFAF Nc1[nH]nc2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccc2c(c1)OCO2)C3 49088138 VUTOTCDDXSINPN-UHFFFAOYSA-N 406.490 2.817 0 1 HFAF COC(=O)CCCCCNC[C@H]1CCN(C(=O)Nc2ccc(COC(C)=O)cc2)C1 64446653 AVEOBGQDCJDOMU-LJQANCHMSA-N 419.522 2.927 0 1 HFAF C/C=C/c1ccc([C@H]2[C@@H](CO)N(CCC(F)(F)F)C23CN(C(=O)COC)C3)cc1 95796447 WAHADWBAURCFAY-HYIIBOEBSA-N 412.452 2.660 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CN(C)C1 95796761 WYGDYSSFKWJKCK-NRFANRHFSA-N 421.541 2.928 0 1 HFAF CC(=O)O[C@@H]1C(=O)C(C)(C)CCC(=O)[C@H](C)[C@H]2Cc3occc3[C@@H]3C(=O)O[C@@H]1[C@H]23 139475101 VEFFCERDQGCCMJ-YRSWNBETSA-N 402.443 2.603 0 1 HFAF O=C([C@@H]1CCCO1)N1CCN(C[C@H](NCc2ccccc2)c2ccc(F)cc2)CC1 198329026 YGAVYVPHWNYWGB-GOTSBHOMSA-N 411.521 2.980 0 1 HFAF CC(=O)O[C@@H]1[C@@H](C)O[C@H](O[C@@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)[C@@H](O)[C@H]1O 255220724 JBSMTOQVTJOQST-SKGUZJGISA-N 410.551 2.888 0 1 HFAF COc1cc2c(cc1OC)[C@@H](C(CO)CO)N(C(=S)Nc1ccccc1)CC2 261309208 RVJHXQJGHFHZJL-HXUWFJFHSA-N 402.516 2.601 0 1 HFAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(O)nc(N)nc4[nH]3)cc2)c1C 586947387 NDOFBWDHSJGFTM-UHFFFAOYSA-N 410.459 2.725 0 1 HFAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cnncc2[nH]1 586956323 FTOVNVGGWNVKLM-UHFFFAOYSA-N 407.455 2.780 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454675 VURPECVDSVGKQS-CMJOXMDJSA-N 424.405 2.589 0 1 HFAF CCCc1c(O)ccc2c1O[C@](C)(CN1C(=O)c3ccccc3S1(=O)=O)CC2=O 587493974 VFEDKYFCNSWHAL-NRFANRHFSA-N 415.467 2.913 0 1 HFAF NCCNc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)nc2ccccc12 653837930 SIFILZWRBRSHCK-UHFFFAOYSA-N 407.493 2.636 0 1 HFAF CCC(Cc1cn(CC=C(C)CCC=C(C)C)nn1)(P(=O)(O)O)P(=O)(O)O 1857536933 PGFIZMLQTHUIRB-UHFFFAOYSA-N 421.371 2.975 0 1 HFAF CC1=CCCc2cc(O)cc(c2)NC(=O)C[C@H](O)C=CC=CC[C@H](O)[C@@H](C)[C@@H]1O 2356832040 JSYCWEMXHQSUGT-GLBGETKPSA-N 401.503 2.835 0 1 HFAF COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCC1CC1 12480170 MUBDOHWTYAXFRG-WMLDXEAASA-N 400.475 2.987 0 3 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@H]3OC[C@@H]2[C@H]3CO)OCO4)cc(OC)c1OC 6010355 GAPFRQMOPFLDIS-MXKXFIQMSA-N 400.427 2.883 0 1 HFAF Cc1c(N2C[C@@H](N)[C@H](C(F)(F)F)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 6520995 QIBFOLUQWXIMLX-TZMCWYRMSA-N 413.371 2.648 0 1 HFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@H](C)C(=O)NCCc1ccccc1 8605365 JYULZEIJGFSALH-CYBMUJFWSA-N 406.408 2.982 0 1 HFAF CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3cc(N4CCOCC4)ccc23)C1=O 13587556 NBCPTVMAEBORDF-UHFFFAOYSA-N 421.482 2.837 0 1 HFAF O=C1O[C@@H](N2C(=O)CC[C@@H]2C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 16042684 FAAUXXYWLWQKSP-DENIHFKCSA-N 403.438 2.687 0 1 HFAF biogenic O=C(O)C[C@H](NC(=O)[C@@H](OC(=O)Nc1ccccc1)C1CCCCC1)C(=O)CF 28330902 SJASOLMZHYYZOW-YJBOKZPZSA-N 408.426 2.682 0 1 HFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4C)c3)nc2n(CCC)c1=O 36124066 CURJJPJNMIVODA-UHFFFAOYSA-N 406.490 2.927 0 1 HFAF COc1c(-c2cc3n(c2)CCN[C@H]3C)c(F)cc2c1N(C1CC1)C[C@@H](C(=O)O)C2=O 45319071 MCKOWOUXMHZMCH-XHDPSFHLSA-N 413.449 2.833 0 1 HFAF O=C(NCCCN1CCCC1)c1c(O)[nH]c2cc(Cc3ccc(F)cc3)cnc2c1=O 95597974 IGVFBVBNNDZUPO-UHFFFAOYSA-N 424.476 2.574 0 1 HFAF Cc1noc([C@@H]2C[C@@H]3Cc4[nH]ncc4[C@@H](C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1 102074569 ROCXIAVBNAMBLQ-CJBNDPTMSA-N 419.894 2.989 0 1 HFAF N=c1cc[nH]cc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1 1857629029 QERRLDXEORDJPJ-UNMCSNQZSA-N 411.465 2.801 0 1 HFAF COc1ccc(OC2CCN(c3nc4oc(=O)nc(O)c4c(Cl)c3C)CC2)cn1 1857755026 GNJVMXKSTANFMC-UHFFFAOYSA-N 418.837 2.702 0 1 HFAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@H]1O 2356317923 AWDYXNBPRAPBDO-XASOAROUSA-N 416.566 2.559 0 1 HFAF CC1(C)OC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2C[C@H]4C[C@@]23CC[C@@]4(O)C(=O)O)O1 2356325825 RKMRSQSFKYWOEK-SBUGEMNKSA-N 408.535 2.947 0 1 HFAF O=C(CSc1nnc(-c2ccncc2)n1C[C@H]1CCCO1)Nc1cccc(O)c1 915231 ZMGAEODXFHOASF-QGZVFWFLSA-N 411.487 2.956 0 3 HFAF C[C@H]1CN(C(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CCN1C 12318477 MQGQBGAMGWLVRQ-IBGZPJMESA-N 408.546 2.901 0 3 HFAF Cc1cnc(C)c(-c2cnn(C(C)(C)C(=O)NCc3ccc4c(c3)OCCO4)c2)n1 205214688 WICVMXYZIHWYAL-UHFFFAOYSA-N 407.474 2.780 0 3 HFAF O=C(O)[C@@H](CCCCn1cnc2c1N=CNC[C@@H]2O)c1cccc(Br)c1 1539502 QEPFKFBHKXYQLU-GJZGRUSLSA-N 421.295 2.981 0 1 HFAF NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl 13761865 NMOJAXQDSULNMZ-UHFFFAOYSA-N 411.270 2.592 0 1 HFAF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CS[C@H]2c3ccccc3C(=O)N12 15967730 RKDKEAOOWFFDMO-UEXGIBASSA-N 421.478 2.550 0 1 HFAF biogenic COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cc(O)c(OC)cc1O 24798681 GUVWEHNRWHNDRF-UHFFFAOYSA-N 411.794 2.529 0 1 HFAF in-vivo O=C([C@@H](O)c1ccc(Br)cc1)N1CCN(c2ccc3[nH]ncc3c2)CC1 28891584 XWMMNGXDPDSMBN-SFHVURJKSA-N 415.291 2.708 0 1 HFAF O=C([C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1)N1CCCNCC1 82085401 KGJHWKLKZVLLBJ-NRFANRHFSA-N 418.497 2.921 0 1 HFAF N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)CO)CC3)c1 204886219 XWNWUZLXLMVNIO-UHFFFAOYSA-N 408.408 2.625 0 1 HFAF Nc1cnc(-c2ccc(C3CCC3)c(OC[C@H](O)CNc3cnccn3)c2F)cn1 224553622 DPIFBUQILJMLJM-CQSZACIVSA-N 410.453 2.774 0 1 HFAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@](=O)c2ccc(O)cc2)CC(=O)O1 299809509 CWDPXIRMHATEAZ-PRBUFFLDSA-N 422.543 2.678 0 1 HFAF CC(=O)c1ccc(CN(C)C(=O)n2cnc(S(=O)(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)n2)cc1 473095743 XPNCYLQXUFFMRK-CGTJXYLNSA-N 416.503 2.543 0 1 HFAF CC[C@H](O)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586900182 FHNQLVWHGYXDEX-AWEZNQCLSA-N 418.436 2.929 0 1 HFAF CCOc1ccccc1[C@](N)(c1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(F)(F)F 587091913 ILCBHETVPZVPLA-INIZCTEOSA-N 415.393 2.973 0 1 HFAF COC(=O)CC[C@@]1(C(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349461 IMGNVPONTFNBGW-WIYYLYMNSA-N 402.374 2.755 0 1 HFAF CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)(c1csc(NC=O)n1)CC2=O 587495781 UAXUKQCIGJUJKH-LJQANCHMSA-N 404.444 2.793 0 1 HFAF CCOC(=O)C1=C[C@@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)c2ccc(O)cc2O1 963020242 DVYBVOIBAVYDCX-JCQPUDPBSA-N 406.438 2.529 0 1 HFAF CN1CCc2c(Br)cccc2[C@@]12CS(=O)(=O)N(C)c1ccccc12 963278838 CNJAXEAOBHPOIU-GOSISDBHSA-N 407.333 2.960 0 1 HFAF CCN(CC)Cn1nc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2c1=S 1857580973 IVDASRFEMJDSKZ-UHFFFAOYSA-N 405.455 2.652 0 1 HFAF CCCCN(CC)c1nc(C)nc2c1NC(=O)CN2c1ccc(OC)nc1OC 14975057 HRRHPMFZXSSDQD-UHFFFAOYSA-N 400.483 2.914 0 1 HFAF O=S(=O)(c1ccc(-c2cc(C(F)(F)F)no2)s1)N1CCC2(CC1)OCCO2 20580977 IMPWJECTEWNLKO-UHFFFAOYSA-N 424.422 2.950 0 1 HFAF CC(C)(Cc1cc2ccccc2[nH]1)NC[C@H](O)COc1ccccc1S(C)(=O)=O 28330876 OLEWYPKIRFKTOD-SFHVURJKSA-N 416.543 2.922 0 1 HFAF Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O 40896956 COBHXZIKLYWMLS-UHFFFAOYSA-N 404.426 2.981 0 1 HFAF N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]cc(C4CC4)c23)CC1 64539263 GBBWFHPTHGVTTM-GOSISDBHSA-N 424.936 2.707 0 1 HFAF CC(=O)NCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(F)cc2)n1 82141053 GVRMHJZUMNXKCK-GASCZTMLSA-N 413.497 2.949 0 1 HFAF Cc1ccncc1NC(=O)N1CCc2nc(-c3ccc(=O)[nH]c3)nc(OC(C)C)c2C1 95559492 OZPKKWAMISLUDC-UHFFFAOYSA-N 420.473 2.913 0 1 HFAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO 95797672 AOKGSURHFATOCD-AOIWGVFYSA-N 421.335 2.527 0 1 HFAF CCn1c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)nc2c3ccccc3nc-2c1O 102338597 ZANKOWUMMZJNGR-STQMWFEESA-N 400.504 2.990 0 1 HFAF Cc1onc2c1C[C@]1(CC2)Cc2ccc(Br)cc2[C@]12N=C(N)N(C)O2 141747211 NONDATZVIXXJBM-ZWKOTPCHSA-N 403.280 2.821 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299877947 IDBFGBFDCKGSEX-XKGZKEIXSA-N 411.458 2.555 0 1 HFAF COc1cc2c3c(c1)OC1(CC(C(=O)OC(C)C)(C(=O)OC(C)C)C1)[C@@H](C2)C3=O 587439069 JEDAZYIXUZJOES-HNNXBMFYSA-N 402.443 2.865 0 1 HFAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1C=C(C(=O)OCC)C(=N)N(C)C1=O)CC2=O 587475407 LOPAFHOQURGTBG-NYHFZMIOSA-N 414.458 2.624 0 1 HFAF C[C@]1(c2cccc(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607864 OHIIEAQFEKVSOZ-GHTZIAJQSA-N 411.435 2.917 0 1 HFAF C[C@H]1CN(c2cccc([C@@]3(C)c4ccsc4CCN3C(N)=O)c2)S(=O)(=O)C1 962695961 DRFBMYRSIMYJLO-DJJJIMSYSA-N 405.545 2.734 0 1 HFAF CC(=O)C[C@]1(c2cnn(-c3ccccc3)c2O)NC[C@H]2CC(=O)N(C)c3cccc1c32 963027316 LFTGXAQWIHIZDQ-GYCJOSAFSA-N 416.481 2.854 0 1 HFAF CS(=O)(=O)c1ccc(CN2C[C@H](F)[C@H](OCc3nc4ccccc4[nH]3)C2)cc1 2356299722 NNQDDWBEGAMPGF-QFBILLFUSA-N 403.479 2.706 0 1 HFAF COC(=O)[C@@]1(C)[C@H]2CC[C@@H]3[C@@H](C)C(=CC(=O)N(C)CCO)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356484966 NTVWWGZHLSTRMP-SQHAAWJASA-N 421.578 2.776 0 1 HFAF CCC=CC[C@H](O)CC(=O)O[C@@H]1CCN2C[C@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 2356741332 COEBHSNHYKFGAA-ZWMUSQMVSA-N 404.551 2.501 0 1 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 61904913 PTNCLFNPOZCGBQ-QGZVFWFLSA-N 420.453 2.804 0 3 HFAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)C1CCCCC1 198622925 QQTWPVCFYJCNLU-NHCUHLMSSA-N 411.546 2.865 0 3 HFAF COCCCN[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 2487608 TXHCSLVDEXRPOK-LJQANCHMSA-N 417.550 2.657 0 1 HFAF Cc1cc(COC(=O)NC(C)C)cc(C)c1NC(=O)OCCOCCOCCO 27189764 PPEUWIJJXAWWQW-UHFFFAOYSA-N 412.483 2.512 0 1 HFAF CC(=O)NN1Cc2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c2C1=O)OCO4 28118433 VLHSNBCZXJEKSG-UHFFFAOYSA-N 404.378 2.971 0 1 HFAF O=C(c1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1 95894185 JLBUVBJQAYLFSF-BHDDXSALSA-N 417.440 2.850 0 1 HFAF COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1 95899356 FJDNYMFDFWHZHG-UKHYVGRKSA-N 418.490 2.698 0 1 HFAF OCCNC[C@](O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 103213873 UFNURCGIVYGJMH-IBGZPJMESA-N 423.300 2.847 0 1 HFAF COc1cc(-c2cc3ncccc3c(OC[C@@H]3CC(=O)NO3)n2)cc(OC)c1OC 141868445 HCNHJMCOTOMFJM-ZDUSSCGKSA-N 411.414 2.522 0 1 HFAF C=C(OCC)c1ccc(Nc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1 169322245 BMERUNOJCVMRQS-GOSISDBHSA-N 419.437 2.839 0 1 HFAF CCCCCc1nc(-c2ccc(CC[C@](N)(CO)COP(=O)(O)O)cc2)co1 299820735 CVJJGQMJFYCFTK-IBGZPJMESA-N 412.423 2.806 0 1 HFAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc12 587039558 YSAWRNLNPROCHN-VIFPVBQESA-N 419.488 2.557 0 1 HFAF O=C1C[C@]2(NC3(CC3)Cc3ccc(Br)cc32)[C@H](C2CCOCC2)CN1 961747143 GPNWTJGSYVYHKE-FXAWDEMLSA-N 405.336 2.885 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cccc(OC(F)F)c2)c2ccsc2CCN1C(N)=O 962703714 MRIQDAQSUUZRIZ-LJQANCHMSA-N 424.425 2.662 0 1 HFAF CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(C(=N)N)cc1F 1857637407 WCETYNWDASLNAX-GOSISDBHSA-N 420.510 2.894 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC[C@@H]23)OCO4)cc(OC)c1OC 1663996 FWDFUPDYYVFPPF-CALQCPNCSA-N 400.427 2.883 0 3 HFAF CC(C)CNS(=O)(=O)/C=C/c1cc2c(cc1CNC(=O)OC(C)(C)C)OCO2 96019096 BXRMHZMZBHZIMB-VOTSOKGWSA-N 412.508 2.986 0 3 HFAF CCCCCCNC(=O)[C@@H]1CSCCS(=O)(=O)N1Cc1ccc(OC)cc1 96020304 YFEUNXOUCZMCKT-SFHVURJKSA-N 414.593 2.639 0 3 HFAF O=C(NCCO)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049200 TXYAYGMASPPZFX-DOTOQJQBSA-N 407.239 2.789 0 1 HFAF Nc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@H](c2ccccc2F)O1 28974325 AXSGBXIHPORTRP-GMYLUUGSSA-N 407.342 2.893 0 1 HFAF COCCNC(=O)c1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C 34138954 GQJOZYSWBANZFW-UHFFFAOYSA-N 411.531 2.703 0 1 HFAF CCOc1cccc(Nc2nnc(C(=O)Nc3ccc(N4CCOCC4)nc3)o2)c1 84709901 IOZZFCHJROZWLY-UHFFFAOYSA-N 410.434 2.696 0 1 HFAF CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=N)NC 85628408 JKSZXOVMARBQHI-NZSAHSFTSA-N 423.554 2.566 0 1 HFAF biogenic,in-vitro COc1ccc(Nc2ncc(CN3CCCCC3)cc2-c2nc(C)nc(N)n2)cn1 95557482 XDLCZYNDGPSHBI-UHFFFAOYSA-N 406.494 2.957 0 1 HFAF CC1(C)[C@@H](OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c2ccccc2F)[C@]2(C)CC[C@@H]1C2 100756455 QDUKTTRIWBBFKU-ULIPGFIFSA-N 420.481 2.543 0 1 HFAF CNS(=O)(=O)c1ccc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)cc1 103226728 ICNWLCWFTRGJDM-UHFFFAOYSA-N 408.867 2.952 0 1 HFAF CC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 169085248 AUPFLOPFUCPUEC-NRFANRHFSA-N 410.518 2.729 0 1 HFAF C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(N)nc3)cn2)nc1)C(F)(F)F 205803049 OLLSTZGMQOPNQB-QGZVFWFLSA-N 424.404 2.723 0 1 HFAF CC(C)(CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224766387 IGEIUCHQXHIDRC-UHFFFAOYSA-N 416.478 2.581 0 1 HFAF COc1cccc2c1[nH]c(=N)n1nc(CN3CCN(c4cccc(F)c4)C[C@H]3C)nc21 473249923 ZJCWMJGOWBGMOH-CQSZACIVSA-N 421.480 2.548 0 1 HFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(F)cc(Br)c2[nH]1 586929921 IWFKIZBLZNHTFS-UHFFFAOYSA-N 414.256 2.999 0 1 HFAF Cc1csc([C@](O)(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)C(F)(F)F)n1 587093756 GOSQDIVIVPULSC-CYBMUJFWSA-N 407.395 2.567 0 1 HFAF COc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1C 587180646 VSVOYENYWBSUEE-UHFFFAOYSA-N 412.187 2.583 0 1 HFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(CCN(Cc3ccccc3)C2=O)N1 962975054 XKSMSSRCSAVKIR-MGPUTAFESA-N 406.816 2.845 0 1 HFAF COC(=O)CSC[C@]1(C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963144780 MKRMNGXCCDFQDD-PIGZYNQJSA-N 416.521 2.511 0 1 HFAF Cc1ccc([C@]2(C3CCC3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(C)c1 963221424 XTSOYZIPOQJMEK-MZLICYQSSA-N 404.514 2.828 0 1 HFAF CC(=O)N1CCC(Oc2cncc(-c3cnc4c(c3F)CCCN4C(N)=O)c2)CC1 1772616321 OHDFIKSLGBDMAU-UHFFFAOYSA-N 413.453 2.504 0 1 HFAF COC(=O)C1=C(OC)C(=O)O[C@@H]1C1=C(Cl)c2cc(Br)ccc2OC1 1911583258 QZDWOPWIPAAAHQ-CYBMUJFWSA-N 415.623 2.790 0 1 HFAF CC=C(C)C(=O)O[C@H]1C(CO)=C[C@@H](OC(=O)C(C)=CC)[C@@H](C(C)C)[C@H]1OC(C)=O 2356467097 CUSTUSNKTKJKCL-YSTOQKLRSA-N 408.491 2.879 0 1 HFAF CC(=O)N1CCC(C(=O)N(CCO)[C@H](c2ccccc2)c2nc3ccccc3[nH]2)CC1 205860698 KHNAQIKPOXYMLO-JOCHJYFZSA-N 420.513 2.732 0 3 HFAF Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1Cl 13445787 KZWQCRDNTGUQEL-UHFFFAOYSA-N 400.818 2.783 0 1 HFAF O=C(c1ccc(-c2ccc3oc(CCN4CC[C@@H](O)C4)cc3c2)nc1)N1CCOCC1 13589414 OPORWMPRRDKQPR-HXUWFJFHSA-N 421.497 2.576 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)[C@H]1CCc2ccccc2O1 26991630 TWIQYZOINONAFU-DAZVYSOWSA-N 416.514 2.856 0 1 HFAF O=C1NC(=O)[C@H](Cc2ccc(OC[C@H]3COc4cc5c(cc4O3)OCO5)cc2)S1 28714349 HUHTWEJFVKPVSQ-UGSOOPFHSA-N 415.423 2.528 0 1 HFAF C[C@H]1CN(C(=O)c2ccc3[nH]ccc3c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 28826907 CJYOAVILJRQDKM-AWEZNQCLSA-N 423.498 2.579 0 1 HFAF CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC[C@H]2O)C(=O)Nc2cnccn2)cc1Cl 38730899 LAJNDONYHWQOLP-IIAWOOMASA-N 423.922 2.807 0 1 HFAF COC[C@H](Cc1ccccc1)Nc1nc(N2CCN(c3ncccn3)CC2)ncc1C 82204400 KHLVTHQXVNPIQV-FQEVSTJZSA-N 419.533 2.571 0 1 HFAF CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2cc(OC)cc(OC)c2)ON1C 95587889 ZFYRWPKRCUPJMZ-CVEARBPZSA-N 402.384 2.870 0 1 HFAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95677553 ABKGFAHRWOKBSI-DBVUQKKJSA-N 421.513 2.942 0 1 HFAF NS(=O)(=O)c1ccc(N2C(=O)CS[C@@H]2c2cccc(Br)c2)cc1 96917041 XBZFCFJWCTVVAN-OAHLLOKOSA-N 413.318 2.875 0 1 HFAF COc1ccc([C@H]2[C@H](C(=O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1 110685115 YNTFAISGINVKIV-MOPGFXCFSA-N 423.494 2.995 0 1 HFAF O=C(Cc1ccccc1)O[C@@H]1C=C[C@@H](n2ccc(=O)n(Cc3ccccc3)c2=O)C1 169327500 BIBUUNCPTIDUEJ-NHCUHLMSSA-N 402.450 2.714 0 1 HFAF O=C(O)c1nn(Cc2nc3cc(Cl)cc(F)c3[nH]2)cc1I 587185330 KVYIGZSWUXAJGF-UHFFFAOYSA-N 420.569 2.903 0 1 HFAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccco1 587561306 PQRACMXRJTTXCS-PBHICJAKSA-N 417.377 2.773 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@]13Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1)N2C 587588220 PSJPSLWVBKYKTP-MTGAUBBASA-N 409.438 2.748 0 1 HFAF CCN(CC)c1ccc(-c2nn(C(=O)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 587667934 VUDOQEKEAXSJEJ-UHFFFAOYSA-N 422.485 2.916 0 1 HFAF C[C@@]1(Cc2nc(-c3ccc4c(c3)OCO4)no2)N[C@H](C(=O)O)Cc2cccc(F)c21 962899096 QHABOWDERSBKRY-QKKBWIMNSA-N 411.389 2.661 0 1 HFAF COc1ccc([C@]2(CCCCC(=O)O)NCCc3ccc(C(=O)N(C)C)cc32)cn1 962929154 GYZGEXCPFFWPQR-QHCPKHFHSA-N 411.502 2.826 0 1 HFAF CC(=O)Nc1ccc2nc(O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c(=O)c2c1 1857562238 AFTVMKSCMVXUBB-UHFFFAOYSA-N 402.451 2.633 0 1 HFAF O=C(NCc1ccccn1)c1coc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1 1857562285 MQZWVNZIFPRXHF-UHFFFAOYSA-N 402.458 2.518 0 1 HFAF COc1cc(O)c(C=CC(=O)NC2CCCCC2)c(OC)c1C[C@H](O)C(C)(C)O 2356570527 LPYWPLVBVKPZIA-IBGZPJMESA-N 407.507 2.546 0 1 HFAF COc1cc(=O)oc([C@H](O)C=CC=CC=C(C)[C@@H]2O[C@]3(C)[C@H](O)[C@]2(C)O[C@@H]3C)c1C 2356790661 FVGGRTZBOSGBFB-SNIIRIHQSA-N 418.486 2.745 0 1 HFAF C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 13982511 FDEXEPZGMKFCTG-PSASIEDQSA-N 421.345 2.578 0 1 HFAF in-vivo O=c1n(-c2ccccc2)nc2c(NS(=O)(=O)c3ccccc3)nc3ccccc3n12 40943118 INSZBXCQGOSLJV-UHFFFAOYSA-N 417.450 2.834 0 1 HFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](OCC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45245701 OJECUDIXZNSYFI-AANPDWTMSA-N 422.905 2.846 0 1 HFAF COc1c(-c2cc3n(c2)CCN[C@H]3C)c(F)cc2c1N(C1CC1)C[C@H](C(=O)O)C2=O 45319067 MCKOWOUXMHZMCH-NHYWBVRUSA-N 413.449 2.833 0 1 HFAF CN1CC2(CNC(=O)c3c4c(n(C)c32)-c2cc(-c3ccccc3F)ncc2CC4)C1 72141130 RWHHQGYUDHQGSP-UHFFFAOYSA-N 402.473 2.918 0 1 HFAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)NC2CC2)C1 95572246 ILJWCCRDTXUZAK-SUFKLLJCSA-N 404.514 2.845 0 1 HFAF O=C(N1CCN(Cc2ccc(Br)cc2)CC1)n1nnc2ccccc21 95574287 QRUVSFSFNFOCQH-UHFFFAOYSA-N 400.280 2.980 0 1 HFAF Cc1nc(NC(=O)N2CCC[C@@]2(C)C(N)=O)sc1-c1ccnc(CC2CC2)n1 98195264 QCIIEZLJSUKOJX-IBGZPJMESA-N 400.508 2.733 0 1 HFAF O=C(Cn1ncc2c3ccccc3nc-2c1O)N1CCN(c2ccc(F)cc2)CC1 101794166 QOCTUSTZBFDWJA-UHFFFAOYSA-N 405.433 2.730 0 1 HFAF C[C@H]1CCCN1C(=O)c1cc(C(=O)NCc2c(F)cccc2F)c2n1CCOC2 143842275 FGIAJDHXVLZERA-ZDUSSCGKSA-N 403.429 2.851 0 1 HFAF CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(N)=O)c1OC 213523107 OBYYHWSHMRWLSE-UHFFFAOYSA-N 424.436 2.878 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cccc(C(=O)OC)c2[nH]1 586964779 DLZOFGZVFAGECB-UHFFFAOYSA-N 411.491 2.806 0 1 HFAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cnnc(O)c3[nH]2)C[C@H](C)O1 586969608 XQDMABGHEIGDKW-RYUDHWBXSA-N 423.502 2.908 0 1 HFAF NC(=O)[C@@H]1CCN(c2nc(N3C[C@H]4C[C@H]3CO4)c3c(-c4ccccc4)csc3n2)C1 653681034 LHQRHMBBGWFSNY-OWCLPIDISA-N 421.526 2.647 0 1 HFAF Cc1cccc([C@](C)(O)c2ncc(-n3ccc(NC(=O)c4cscn4)cc3=O)[nH]2)c1 653819592 FSQCSEDCASSWNM-NRFANRHFSA-N 421.482 2.834 0 1 HFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@H](O)[C@@H](O)C1 1772573397 DOILHXAUWXGMJF-IRXDYDNUSA-N 419.359 2.619 0 1 HFAF COc1cc(N2CCC(Nc3ncc4c(n3)N(CC(F)(F)F)CCO4)CC2)ccn1 1857580925 XBXHOLRCMKVVOW-UHFFFAOYSA-N 424.427 2.722 0 1 HFAF COc1ccc(S(=O)(=O)N2C[C@H](F)[C@H](OCc3nc4ccccc4n3C)C2)cc1 2356309130 BURXNUZOIYNCOB-QFBILLFUSA-N 419.478 2.510 0 1 HFAF COc1cc([C@@H]2[C@@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O 1774656 AENWJMFMEAIEOW-VQTJNVASSA-N 402.406 2.952 0 1 HFAF CSCC[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cccc(C(C)=O)c1 4909098 BANVJNQOOSPQNC-OAHLLOKOSA-N 412.558 2.989 0 1 HFAF Cc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2CC(=O)N1CCCC1 20151716 NLUGTMSFADORSS-UHFFFAOYSA-N 411.527 2.707 0 1 HFAF Nc1nc2ccc(C(=O)NC3CC3)nc2n1C[C@@H](O)c1ccc(Cl)cc1Cl 169351123 PTBQYLILPBVFOW-OAHLLOKOSA-N 406.273 2.946 0 1 HFAF Cn1cnc2ccc(N3CCC[C@@H](OC[C@H](O)CN4CCc5ccccc5C4)C3)cc21 219746488 GPPPCBKYZYPRDR-DHIUTWEWSA-N 420.557 2.978 0 1 HFAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587396680 VOUKMXLTJIECDA-SPLOXXLWSA-N 404.463 2.711 0 1 HFAF CCOC(=O)CCC(=O)NC[C@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426683 APJFENLZXIUEOY-QRQCRPRQSA-N 403.475 2.687 0 1 HFAF COC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438204 NBYYLGRREZZVQJ-CMJOXMDJSA-N 405.406 2.952 0 1 HFAF COc1cc(C)c2c(c1CO)Oc1c(c(C)c(O)c3c1[C@H](OC)OC3=O)OC2=O 2356334641 KVGZEQUGCRWFIX-HXUWFJFHSA-N 402.355 2.650 0 1 HFAF CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2043182 ULCATSBNAQXWKO-ROUUACIJSA-N 411.458 2.718 0 1 HFAF in-vitro CN(C)C[C@](C)(O)c1ccc2c(c1)CN(C(=O)c1ccc(-n3cccn3)cc1)CCO2 11971442 MDHLNELYDFHECC-DEOSSOPVSA-N 420.513 2.676 0 1 HFAF O=C(O)CCNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)SCP(=O)(O)O 27619579 GXPUAABRBCUKDV-QGZVFWFLSA-N 423.427 2.724 0 1 HFAF CC(=O)N1CCC(n2cc(C(N)=O)c3c2-c2nc(NC4CCCC4)ncc2CC3)CC1 64512730 UBJOERFPSFZJGL-UHFFFAOYSA-N 422.533 2.681 0 1 HFAF O=C(O)[C@@H]1CSc2c(-c3cccnc3)c(Cc3ccc4c(c3)OCO4)cc(=O)n21 84712854 WLKVZYFWAZEOKK-HNNXBMFYSA-N 408.435 2.961 0 1 HFAF CCOC(=O)[C@H]1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 102255687 QKPTUCFQCDCYBQ-XTQGRXLLSA-N 409.895 2.693 0 1 HFAF O=C(O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc(C(=O)O)ncn1 166458277 SIQHPMRIUBOUCK-QGZVFWFLSA-N 405.410 2.658 0 1 HFAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@@H](Cc1ccccc1)C21COC1 220721139 STMXAUVFLJMWDN-URXFXBBRSA-N 414.465 2.704 0 1 HFAF CC(C)Nc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2c(=O)n1-c1ccccn1 222374989 MEFXTBWNNFVIHA-UHFFFAOYSA-N 414.469 2.882 0 1 HFAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586938658 KYVDWENSVKMUEC-ZETCQYMHSA-N 423.804 2.888 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@]13N[C@H](C)Cc1ccc(F)c(Br)c13)N2C 587777160 ZJPIUYDJUVPPCQ-VGSWZJNCSA-N 411.315 2.973 0 1 HFAF CCOC(=O)c1cnn(-c2ccccc2)c1[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962894148 HOXOSTHTMMWKOH-PKOBYXMFSA-N 409.417 2.876 0 1 HFAF CCOC(=O)C1(C(=O)OCC)CC[C@@]2(C1)N[C@H](C)Cc1c(OC)ccc(OC)c12 963641837 XVFLUJKHTZPJBY-PEBXRYMYSA-N 405.491 2.730 0 1 HFAF CNC(=O)c1cccc(Nc2nc(C)nc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 1772570012 FHZSFIYEZSHMNX-UHFFFAOYSA-N 408.437 2.690 0 1 HFAF COc1cc2c(cc1OC)[C@H]1[C@@H](CO2)Oc2c(ccc3c2C[C@H](C(C)(C)O)O3)[C@H]1O 1911585845 VFBCHKXKODEYSR-MXEMCNAFSA-N 414.454 2.749 0 1 HFAF Oc1n/c(=C\c2cccc(Oc3ccc(F)cc3)c2)c(O)n/c1=C\c1cccnc1 1911586251 ILPXIZSFWLHYDF-FDYZEBBJSA-N 401.397 2.872 0 1 HFAF CO[C@@H]1C[C@]2(CC[C@]3(O2)[C@](C)(OC(C)=O)C(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]23C)CO1 2356657351 BYAFYCNUPVUHNU-GLILJWJXSA-N 424.534 2.765 0 1 HFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3cccs3)cc2C[C@@H]1C 4971588 HQNXCHNQBTVIRG-AWEZNQCLSA-N 420.556 2.916 0 3 HFAF COc1ccccc1CNC(=O)[C@@H](C)n1c(=O)cc(C(F)(F)F)c2c(C)nn(C)c21 8605375 INJHPHARYDUVLK-GFCCVEGCSA-N 422.407 2.948 0 1 HFAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2F)cc1CO 13589018 RXDPDCRGZRRYFL-UHFFFAOYSA-N 415.368 2.837 0 1 HFAF Cn1cc(C2=C(c3c4n(c5ccccc35)C[C@H](N)CC4)C(=O)NC2=O)c2ccccc21 13861119 MJXTZIXADVKTDA-CQSZACIVSA-N 410.477 2.974 0 1 HFAF CCCCc1nc(N2CCNCC2)nc(N2CCN(c3ccc(Cl)cc3)CC2)n1 28005561 HPOMYLIEVFUSDS-UHFFFAOYSA-N 415.973 2.604 0 1 HFAF NS(=O)(=O)c1cc2c(=O)n(-c3ccc(C(F)(F)F)cc3)ncc2cc1Cl 28095489 CWOSJHQDVBQVLB-UHFFFAOYSA-N 403.769 2.705 0 1 HFAF Cc1ccc(N2CCN(CCCNC(=O)c3nc(-c4cccnc4)no3)CC2)c(C)c1 29043280 KHAVWBRBLMOVQL-UHFFFAOYSA-N 420.517 2.691 0 1 HFAF Cc1cn(-c2ccc(C(N)=O)c(NCCN3CCOCC3)c2)c2c1C(=O)CC(C)(C)C2 36741072 UUNHLCIEMSNQLG-UHFFFAOYSA-N 424.545 2.784 0 1 HFAF Cc1noc(C)c1S(=O)(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1 66103880 VNQYFGMDDSWIQG-CQSZACIVSA-N 417.487 2.509 0 1 HFAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC[C@H](C)O)c2cc1OC 82129792 HIZOYWDTESDEAL-INIZCTEOSA-N 423.517 2.766 0 1 HFAF N[C@@H](CC(=O)N1CCN(c2ccc(F)cc2F)CC1)Cc1cc(F)c(F)cc1F 84688154 HSDLUAXHXJBERN-CQSZACIVSA-N 413.390 2.991 0 1 HFAF COC(=O)c1ccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2ccco2)cc1 100276102 UURRNQJKOHUFFC-ZWKOTPCHSA-N 407.378 2.811 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@@H]32)c1 116826227 XYAFDLIZOQHUIS-JXFKEZNVSA-N 406.465 2.769 0 1 HFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@@H](F)C2)CC1 117618318 UUNBLVUQUVVZKE-OAGGEKHMSA-N 409.531 2.717 0 1 HFAF COCCN1CCN([C@H](CN2CCC(N3CCCCC3)CC2)c2ccccc2)CC1 198326655 ZPTHNOHTTUFGRD-RUZDIDTESA-N 414.638 2.942 0 1 HFAF CC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCCC(=O)N1)C(=O)Nc1ccccc1 204931771 FNRKKVARQRBUKS-MSOLQXFVSA-N 419.547 2.619 0 1 HFAF COc1cc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cn1 586941228 GXXLPFZNKJEIPH-UHFFFAOYSA-N 411.487 2.664 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)O2 587389588 LMRJLRQWWLVMNF-LRTDBIEQSA-N 406.479 2.957 0 1 HFAF CCC12CN3CCN(CC(C3)[C@@]13Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1)C2 587588130 JNKNJLFPEPFLDQ-NCEQADGSSA-N 406.482 2.750 0 1 HFAF CCCCCn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2c(OC)cccc21 1772617858 OFEOJBPEUUXVJV-UHFFFAOYSA-N 401.507 2.811 0 1 HFAF CCOC(=O)c1cn(CCn2c(=N)sc3cc(OC(F)(F)F)ccc32)nn1 1857631038 VLBREBRYMXEXFJ-UHFFFAOYSA-N 401.370 2.549 0 1 HFAF C[C@@H](CC(=O)N1CCC(O)([C@H](C)n2cnn3cccc3c2=O)CC1)c1ccccc1 1857637933 XOTYOXIRFGNVPF-ROUUACIJSA-N 408.502 2.604 0 1 HFAF Cc1n[nH]c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12 3945461 HSCPAFQDYZFJML-UHFFFAOYSA-N 409.475 2.820 0 1 HFAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4296234 WDVSBEHOCOVREE-PKOBYXMFSA-N 406.841 2.696 0 1 HFAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 6998728 DAUKCLCMZPHCQZ-NSHDSACASA-N 408.476 2.619 0 1 HFAF CCNC(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947766 ROYKPCURWQRRMS-UFYCRDLUSA-N 401.457 2.610 0 1 HFAF CC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H](NC(=O)Cc4cccs4)CCN3C2=O)cc1 25199431 KKWWUKZZMJDXGK-QAPCUYQASA-N 411.483 2.609 0 1 HFAF biogenic Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCCN2)sc1CO 84756748 XEDSYSDQIUMILN-HOCLYGCPSA-N 422.938 2.535 0 1 HFAF in-vitro O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCCC1 95577944 UPLGSCROHQZZQN-UHFFFAOYSA-N 415.563 2.644 0 1 HFAF Cc1nc(N2CCN([C@H]3CCCCO3)C2=O)sc1C(=O)NCc1cccnc1 103236138 QNOOBSWFRICUMO-OAHLLOKOSA-N 401.492 2.545 0 1 HFAF Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(C(=O)O)cs2)cc1 169339932 ZHMMRTILALRSHI-UHFFFAOYSA-N 418.456 2.598 0 1 HFAF CC(C)OC(=O)[C@H]1CC[C@@H](n2c(=O)cc(O)n(CCc3cccc(Cl)c3)c2=O)C1 169729804 ZDEKUNVWCPDFAW-DOTOQJQBSA-N 420.893 2.905 0 1 HFAF Cc1noc2c1C[C@@]1(CC2)Cc2ccc(Br)cc2[C@@]12N=C(N)N(C)O2 201223944 HSTWENXBYVYRAY-MSOLQXFVSA-N 403.280 2.821 0 1 HFAF O=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2cccnn2)CC1)OCO3 206576159 DGCKBCFXILXVFA-UHFFFAOYSA-N 406.486 2.953 0 1 HFAF CC[C@@H]1CN2CC[C@]3(C(=O)Nc4cccc(OC)c43)[C@@H]2C[C@H]1/C(=C/OC)C(=O)OC 238734880 GOOQGTUGASFJCR-KFAUPPOSSA-N 414.502 2.709 0 1 HFAF COC(=O)[C@@]12C[C@H]3C[C@H]([C@H](C)O)[C@@H]1N(CCc1c2[nH]c2ccccc12)[C@@H]3CC(C)=O 238749842 GZNNSYOKUPSQSM-JCUCHQEJSA-N 410.514 2.574 0 1 HFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)cc1 299880158 LUBMXGNXQDCUMG-LSWJPFSZSA-N 421.497 2.914 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587750443 UGEQKKHQBZPNBT-NTCNTBNZSA-N 408.271 2.894 0 1 HFAF CS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)cc1 653778096 YHEWGVTYHBFIKA-MFOYZWKCSA-N 423.454 2.950 0 1 HFAF O=C(/C=C/c1ccccc1)N[C@@H](COC(=O)c1ccncc1)C(=O)NC1CCCCC1 653793827 DQNQVTHERPYVGJ-VIOKTNGOSA-N 421.497 2.886 0 1 HFAF CNc1nc(Cl)ncc1[C@H]1N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962621511 AADYAQDZXIUIIY-JOYOIKCWSA-N 402.760 2.759 0 1 HFAF CC1=C[C@H](CNC(=O)c2ccncc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356321239 ZUJYHTFNWOXMIK-BHDDXSALSA-N 412.578 2.830 0 1 HFAF CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H]1C[C@H](C)C(=O)CC=C2C[C@@H](OC2=O)[C@H]1C(C)C 2356413376 AFUMIYBQVASBPA-ZZGUSYKDSA-N 408.491 2.999 0 1 HFAF COc1ccc(CN(CCN2CCOCC2)C(=O)c2c(F)cccc2F)cc1OC 26416750 SEAHSMYXOYJPKS-UHFFFAOYSA-N 420.456 2.957 0 3 HFAF CC[C@H](C)NC(=O)c1sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c2c1C 2922506 WKKIQAAXCMPMIQ-STQMWFEESA-N 404.536 2.696 0 1 HFAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)c(C)ccc4c3=O)C[C@@H]21 13863037 YWCSJTNACFIWMO-LAUBAEHRSA-N 419.525 2.977 0 1 HFAF N=C(N)c1cc(F)c(C(=O)Nc2ccc3c(c2)CC[C@H](CC(=O)O)C3=O)c(F)c1 27303168 BNFSEAYFTNCGLP-SNVBAGLBSA-N 401.369 2.721 0 1 HFAF O=C(CO)N1CCC(c2nnc3ccc(Sc4ccc(F)cc4F)cn23)CC1 35827667 RNLFEZSTQITZLV-UHFFFAOYSA-N 404.442 2.857 0 1 HFAF COCCN(CCOC)[C@@H](CCSC)C(=O)Oc1c(OC)cc(C)cc1OC 36080036 HNBMWFNHICZWIN-INIZCTEOSA-N 415.552 2.634 0 1 HFAF COc1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCSCC2)cc1 43528178 BFLCAQIGNXZBBA-ZIFCJYIRSA-N 404.580 2.576 0 1 HFAF biogenic CN1CCN(C[C@H](O)COc2ccc(F)cc2C(=O)CCc2ccccc2)CC1 73167822 KJCGEODOTHAUEH-FQEVSTJZSA-N 400.494 2.628 0 1 HFAF COc1ccc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc1OC 110651612 YXQKEFIWXMKHHB-UXHICEINSA-N 420.421 2.844 0 1 HFAF CN(C)c1ccc(-c2ccc3ncc4c(c3n2)n(C2CCOCC2)c(=O)n4C)cn1 118545956 JCTRGAPFFKRWHE-UHFFFAOYSA-N 404.474 2.763 0 1 HFAF O=C(NCCCN1CCOCC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166216030 RCYROHJKUOTYEN-UHFFFAOYSA-N 408.502 2.686 0 1 HFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299876170 FEIIVMGZLGSCFM-AAIMPIBUSA-N 421.497 2.914 0 1 HFAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(Br)c(O)c2[nH]1 586944047 FVHYRNRMYLMFFY-UHFFFAOYSA-N 400.254 2.649 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587566500 PLNNAFJYEFIWDN-UHFFFAOYSA-N 424.807 2.896 0 1 HFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H]1CCCN(S(=O)(=O)CC)C1 587872291 JLVYTZYIIXSIOP-OAHLLOKOSA-N 409.483 2.790 0 1 HFAF Cc1cc2c(cc1O)[C@@H](c1cn(-c3ccc(F)cc3Cl)nn1)N[C@H](C(=O)O)C2 963492058 PONBEMNFHONUBU-KSSFIOAISA-N 402.813 2.762 0 1 HFAF Cn1cc(-c2ccc3nc(NC(=O)c4ncccn4)cn3n2)c(-c2ccc(F)cc2)n1 1772644057 LJYJBFYLMAMPJF-UHFFFAOYSA-N 414.404 2.978 0 1 HFAF CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O 1857598774 GZDUDIFYOWVYPG-UHFFFAOYSA-N 405.458 2.583 0 1 HFAF COc1cc(N=c2nc(N3CCOCC3)c3sccc3[nH]2)cc(OC)c1OC 1857633531 XTBORPOOSQACCX-UHFFFAOYSA-N 402.476 2.719 0 1 HFAF O=C1[C@H]2C[C@@H](CN2C(=O)c2cccnc2)Oc2ccccc2N1Cc1ccccn1 2356648161 PHJNPRZXBXZERV-AZUAARDMSA-N 400.438 2.686 0 1 HFAF COc1ccc([C@H](c2cc(OC)c(OC)c(OC)c2)N2C(=O)CC[C@@H]2C(=O)O)cc1 1645043 KUFJVCRFANWHDT-OXQOHEQNSA-N 415.442 2.886 0 1 HFAF COC1=CC(=O)O[C@H](/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)[C@@H]1C 40874073 UOKHPGKOHRBIRQ-IFZXXNFMSA-N 404.503 2.982 0 1 HFAF CN1C(=O)N(c2nccn2C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 64539340 WIHBWDVMBGBDIN-LBPRGKRZSA-N 415.803 2.649 0 1 HFAF C[C@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CC1 103303169 WFRDHMRQQHNJFI-KRTXAFLBSA-N 414.252 2.505 0 1 HFAF COCCOc1cccc(-c2ccc(OC3CN(C(=O)Nc4ccncn4)C3)nc2)c1 114003410 XWQAAAKUKBKZNR-UHFFFAOYSA-N 421.457 2.859 0 1 HFAF N#Cc1ccc(N2CCC(Nc3cc(Nc4ccccn4)ncc3C(N)=O)CC2)nc1 118693636 OGJWWUCDNHVDOY-UHFFFAOYSA-N 414.473 2.667 0 1 HFAF CNC(=O)c1c(F)cccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701917 XQZJQTKSDPCHFO-UHFFFAOYSA-N 407.409 2.639 0 1 HFAF COc1ccc(-n2nc(C3CCNCC3)cc2NC(=O)c2cnn3cccnc23)cc1 204744739 KZGCFRRDDXYMLT-UHFFFAOYSA-N 417.473 2.643 0 1 HFAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(CCc2ccccc2)no1 226133584 LXDWPRMFMLFXHK-LZWOXQAQSA-N 424.461 2.524 0 1 HFAF CS(=O)(=O)c1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1 587113831 MFUMNQJSPJBZIR-UHFFFAOYSA-N 422.392 2.687 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c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c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 15937116 ZWKDRLUBYXNODV-INIZCTEOSA-N 414.506 2.575 0 3 HFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)c2sccc2C)c1 61927917 JJFYQNZDZUOPCE-GOSISDBHSA-N 410.492 2.614 0 3 HFAF CC1=C(C(=O)O[C@@H](C)CO[N+](=O)[O-])[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26578109 RTJPXVZBHNNZJP-NHYWBVRUSA-N 418.362 2.717 0 1 HFAF O=C(NCCO)OC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 28880035 XJLKKOARNFMGDX-INIZCTEOSA-N 424.906 2.569 0 1 HFAF CS(=O)(=O)N1CCC2(CC1)CN(c1ncnc3[nH]ccc13)c1ccc(F)cc12 29047475 QNIZDHODQALCHO-UHFFFAOYSA-N 401.467 2.542 0 1 HFAF COc1ccc2c(c1)CC[C@H]1[C@H]2OCCN1c1nc(-c2ccncc2F)cc(=O)n1C 43175864 DHYOOZLOENIXDV-UNMCSNQZSA-N 422.460 2.883 0 1 HFAF O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C12CC2 49045275 ZOAPOBCTGXOMRE-CQSZACIVSA-N 412.393 2.694 0 1 HFAF CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(O)cc1O 58538477 VEXYXTFGBSZUKJ-UHFFFAOYSA-N 423.513 2.765 0 1 HFAF Cc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1 64527395 BHKMGVUUBYCNLS-LJQANCHMSA-N 409.921 2.810 0 1 HFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)C 95716876 LLMNQPSCMWCCMN-RZQQEMMASA-N 408.564 2.584 0 1 HFAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1)NCc1cccc(F)c1 95907677 WZBRFFSCCRUACF-VAMGGRTRSA-N 415.465 2.562 0 1 HFAF COc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccncc2)cc1 100093599 MITDCEQWVIFCFM-JHDGKUDLSA-N 421.522 2.886 0 1 HFAF Cc1oc(-c2ccccc2)cc1/C=c1\[nH]c(=O)/c(=C/c2ncoc2C(C)(C)C)[nH]c1=O 113069719 BGBXWLXDJVYAOA-NQWPFYGWSA-N 417.465 2.575 0 1 HFAF CS(=O)(=O)c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@H]4CC(=O)O)cc1 114898410 GDDKZNUZSGYWPK-IBGZPJMESA-N 414.483 2.812 0 1 HFAF C[C@H]1Cc2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc3n2C)CN1 142042224 MJYVLXJNBLWIFZ-AWEZNQCLSA-N 419.460 2.872 0 1 HFAF O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2ccnc(C(F)(F)F)n2)n1 150154660 HRHINSRWJRYRCS-OAHLLOKOSA-N 418.379 2.594 0 1 HFAF CS(=O)(=O)N1CCC(Nc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)CC1 220840610 UNNUMLDLOUZOBM-UHFFFAOYSA-N 405.311 2.691 0 1 HFAF COc1cc2c(c(OC)c1OC)N[C@H]1CC[C@]34CCCN5CC[C@]21[C@@]53OC(=O)C4 238741427 VWICKHXMCOAZGP-NUXXPKPISA-N 400.475 2.667 0 1 HFAF COc1cc2c(c(O)c1OC)N(C(C)=O)[C@H]1CC[C@@]34CCCN5CC[C@@]21[C@]53OCC4 238776929 RRBZDBHWSABCEC-VAFVZNMKSA-N 414.502 2.779 0 1 HFAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc5c(cc4[nH]3)OCC(=O)N5)cc12 587038346 RHDKJTKXOZBDNO-VIFPVBQESA-N 410.459 2.641 0 1 HFAF CCOC(=O)COc1cc2c(cc1[C@H]1Oc3cc(OC)cc4c3C(=O)[C@H]1C4)OCO2 587454841 YXLNIPDZYVZKIL-JLCFBVMHSA-N 412.394 2.855 0 1 HFAF O=C(O)c1cccc2c1NC(=O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594560 LUSGKGFYEZWALE-KSFYIVLOSA-N 403.346 2.900 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@]13Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1)N2C 587595655 PSJPSLWVBKYKTP-XLWZLHADSA-N 409.438 2.748 0 1 HFAF CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN1C(=O)C=CC1=O)c1ccccc1CC2 653701027 FCVVHGIODSWVGR-UHFFFAOYSA-N 419.437 2.943 0 1 HFAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C1CCOCC1 653775529 MQUWNAYFFZPRHV-KRWDZBQOSA-N 402.516 2.596 0 1 HFAF C[C@@H]1CCCN(C(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)C1 6752483 RFECULISZZMSOG-WWDZGPRUSA-N 401.551 2.750 0 3 HFAF O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1 4238979 VKPNNGXIHYVTJH-UHFFFAOYSA-N 411.512 2.861 0 1 HFAF Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 5981085 VLURKHBTSLQPKN-TWLHLMTGSA-N 423.517 2.950 0 1 HFAF Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](CO)C3)nc2n2cncc12 13582081 OOCDCJVAHKFZHI-CQSZACIVSA-N 423.908 2.753 0 1 HFAF COc1cc(C[C@@H]2C(=O)OC[C@H]2Cc2cc3c(cc2O)OCO3)cc(OC)c1OC 14437732 LDENFUOBLMHVHK-CABCVRRESA-N 416.426 2.721 0 1 HFAF biogenic CN(C[C@H]1COCCO1)C(=O)CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1 14882967 MYOWDUSXJIZMIR-RDPSFJRHSA-N 410.514 2.685 0 1 HFAF COc1ccc(CC(C)(C)NC[C@H](O)COc2ccc(S(C)(=O)=O)c(C)c2)cc1 28564652 RVYGRHWGIWNMNK-SFHVURJKSA-N 421.559 2.758 0 1 HFAF CCOCCn1nc(CC)c2nc(N(C)[C@H]3CCNC3)nc(Nc3cc(C)ccn3)c21 49112675 FDZWPMLGNKIMOL-INIZCTEOSA-N 424.553 2.670 0 1 HFAF Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccn(C)n5)[nH]c34)CC2)no1 95559081 MASXYJLOEJLQLX-UHFFFAOYSA-N 412.885 2.630 0 1 HFAF CC(C)NC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO 95876966 RQSGWEWNBBBFJM-SQNIBIBYSA-N 410.356 2.792 0 1 HFAF CNCC[C@H](O)Cn1cc(-c2cccs2)nc1CCc1nc2cccc(C)n2n1 117874257 NKRVFTIJUKVMNB-INIZCTEOSA-N 410.547 2.718 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3[C@@H]4CC[C@@H]3COC4)cc2OC)ncc1Cl 147717885 ZXKBTQODLDYOFN-CHWSQXEVSA-N 403.870 2.927 0 1 HFAF CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(C(F)(F)C(F)(F)F)no2)CC1 169710817 QVYURKZCMUFWFG-DTORHVGOSA-N 406.377 2.634 0 1 HFAF CS(=O)(=O)c1ccc2nc(N3CCCc4ccccc4C3)cc(NCCN)c2c1 205310657 LHXHVPXCIFGFFK-UHFFFAOYSA-N 410.543 2.962 0 1 HFAF CN1CCN(c2ccc3nc(-c4cncc(I)c4)[nH]c3c2)CC1 587185284 QWNWAMQJODQQGM-UHFFFAOYSA-N 419.270 2.981 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CS(C)(=O)=O)(c1ccc(C(F)(F)F)nc1)O2 587380775 AEBJBNNINSRYCF-QGZVFWFLSA-N 414.405 2.896 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C[C@@H](N)C(=O)O)(c2ccccc2N)N1 587746358 MSTOJNYEQZKIAT-QCYICXJISA-N 422.298 2.750 0 1 HFAF CC(C)(CO)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCC=C2Cl)c1O 1772641913 HVSOSXOAICNELS-NSHDSACASA-N 423.318 2.997 0 1 HFAF COc1cc(CC[C@H](C[C@H](O)CCCCCNC[C@@H](C)O)OC(C)=O)ccc1O 2356775228 JMROYKIYSOSHIO-NSISKUIASA-N 411.539 2.547 0 1 HFAF CN(C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1 2356850513 PQSHWCBUKBDETE-FBBABVLZSA-N 407.514 2.992 0 1 HFAF COc1cc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc(OC)c1 6738740 QEUCVXVLZLYRIM-UHFFFAOYSA-N 413.455 2.644 0 3 HFAF O=C(N[C@H]1CCc2ccccc21)C1=CN2CCN(Cc3ccccc3)C(=O)N=C2O1 206059495 RYUJZCJCPZRHSR-IBGZPJMESA-N 402.454 2.956 0 3 HFAF O=C(O)CN1C(=O)[C@@H](Cc2ccc(O)cc2)N=C(c2cccc(O)c2)c2ccccc21 1652693 MMHYOIONHMRDBH-HXUWFJFHSA-N 416.433 2.978 0 1 HFAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccoc1 4211453 IVMXHRWYNFWPBO-RYRKJORJSA-N 401.850 2.810 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@H](C(C)(C)O)O4 13431332 UJRXJHPYROZVGI-ZCNNSNEGSA-N 412.438 2.898 0 1 HFAF biogenic CC(C)Oc1c(C(=O)O)cc(CCn2cnc3c2NC=NC[C@H]3O)c2c1CCCC2 13861933 AXOIUKARPMFRSC-GOSISDBHSA-N 412.490 2.977 0 1 HFAF CCCCCCNC(=O)CC(=O)N[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26494516 VWZYGNQGQIOGPD-KPEQODNDSA-N 408.539 2.936 0 1 HFAF O=C1N[C@H](N2CCCC2)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@H]2c1ccccc1 26954768 JLFMFPCYQYWJTB-KSEOMHKRSA-N 400.482 2.562 0 1 HFAF CN(CCN(C)c1ccc2ccccc2n1)C(=O)c1ccc(NS(C)(=O)=O)cc1 27844221 IHFONMMABIYUKY-UHFFFAOYSA-N 412.515 2.815 0 1 HFAF Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@]2(=O)OCc3ccccc3O2)C[C@H]1F 29345022 RGTPCJQKGORYNJ-ODZRGUIXSA-N 421.325 2.768 0 1 HFAF CC(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1C(C)(C)C 34104950 RJSKUXAPHAJBFU-NVXWUHKLSA-N 405.520 2.688 0 1 HFAF CCCNC(=O)Nc1ccc(-n2cnc([C@@H](Cc3ccc(N)nc3)C(=O)O)c2)cc1 34641964 SQPQZHRORMHFGV-QGZVFWFLSA-N 408.462 2.792 0 1 HFAF COc1cc(O)cc([C@@H]2OC[C@H]3[C@H](c4cc(O)c(OC)c(OC)c4)OC(=O)[C@H]32)c1 40393518 JTDVCRMQMDJLOR-OAOYMFHYSA-N 402.399 2.725 0 1 HFAF in-vitro Cc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1 53195861 RRUGSPOGOGBMMW-UHFFFAOYSA-N 400.490 2.990 0 1 HFAF Nc1ccc(C2=C[C@H](c3ccc(Cl)cc3)N3N=C(S(N)(=O)=O)SC3=N2)cc1 72180794 LJUKVJJEWCRVFZ-OAHLLOKOSA-N 419.919 2.982 0 1 HFAF Cc1ccc(-c2ccc3c(c2)N(C2=N[C@@H]4CC(C)(C)NC(=O)[C@H]4S2)CCO3)nn1 95565927 RGSCJPIQAMHZGL-QAPCUYQASA-N 409.515 2.789 0 1 HFAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(NC2COC2)nc1C1CCCC1 101584766 GKRODCLKLNRCSS-BSWRKPAVSA-N 412.534 2.614 0 1 HFAF N[C@H]1CCCC[C@H]1Nc1cc2[nH]c(=O)[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1 169342735 PYSBJKJWPNZPTK-QWHCGFSZSA-N 405.462 2.518 0 1 HFAF CCOc1n[nH]c2cc(NC(=O)N[C@H](CN3CCOCC3)c3ccccc3)ncc12 209351082 NWBBMFIKTSUIKF-GOSISDBHSA-N 410.478 2.552 0 1 HFAF Cc1cc(CNC(=O)N2CCC(c3nc(COc4ccccc4)no3)CC2)nn1C 299822802 BUJSRDQHCCERCQ-UHFFFAOYSA-N 410.478 2.780 0 1 HFAF NS(=O)(=O)c1ccc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2c1 587077007 QQEOOFMBRUROOZ-UHFFFAOYSA-N 403.851 2.699 0 1 HFAF NC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587169749 JODXWULGDAFBIL-LJQANCHMSA-N 424.457 2.869 0 1 HFAF C[C@@H]1[C@@H](NC(=O)c2ccc3c(c2)NC(=O)[C@@H](N2CCOCC2)S3)CCC[C@H]1C 618007501 ZLWYFZLXWPYNTK-YOEYTUCGSA-N 403.548 2.944 0 1 HFAF CCOC(=O)[C@]1(c2ccc(F)cc2F)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963218021 BLJLLEHXBFFREZ-SIKLNZKXSA-N 412.392 2.919 0 1 HFAF CC1(CN2CC[C@H](n3cc(-c4ccc5c(c4)OCO5)c4c(N)ncnc43)C2)COC1 1857621754 WEOWJFHAWZTGKZ-HNNXBMFYSA-N 407.474 2.693 0 1 HFAF COCC[C@H](C)N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1 1857650668 VFXTUCQMLFRPEW-NWDGAFQWSA-N 410.444 2.844 0 1 HFAF CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1cccc(C(=N)N)c1 1857752465 DUHPQMDMNOCYDF-GOSISDBHSA-N 402.520 2.755 0 1 HFAF Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c2c1C[C@H](C(C)(C)O)O2 2356519294 VOISZAZWZMMJKL-OAHLLOKOSA-N 402.399 2.706 0 1 HFAF CC[C@@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5OC(C)=O)N3[C@H]1OC(C)=O 2356698642 GSRQQKLTXCUIFV-XHLVNCNHSA-N 410.514 2.696 0 1 HFAF CC(=O)OCC[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1 12466276 YMAAMKWDOQSQNU-GFCCVEGCSA-N 404.699 2.902 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(F)c2)CCN1C(=O)Cc1ccccc1Cl 61895823 RAILPJWOPCYWOT-IBGZPJMESA-N 424.881 2.518 0 3 HFAF COc1cccc(N2CCN(C(=O)Cn3ncc4c(=O)oc5ccccc5c43)CC2)c1 6738601 MIWWTGDVJBAWMP-UHFFFAOYSA-N 418.453 2.500 0 1 HFAF CC1CCN(c2ccc(NC(=O)COC(=O)CN3CCCCCC3=O)cc2)CC1 7096588 DSKTZLPYPABIBT-UHFFFAOYSA-N 401.507 2.807 0 1 HFAF biogenic O=C(Nc1ccc2c(c1)CN(Cc1ccc(N3CCNC3=O)cc1)CC2)[C@H]1CCCO1 12223902 GYCZMZQABJQFLQ-JOCHJYFZSA-N 420.513 2.892 0 1 HFAF COc1cc(-c2nnc(S(=O)(=O)Cc3ccc(F)cc3)o2)cc(OC)c1OC 28649043 XNTDOFNVVOYEPE-UHFFFAOYSA-N 408.407 2.875 0 1 HFAF CO[P@](=O)(CNC(=O)OCc1ccccc1)N1CSC(C)(C)[C@@H]1C(=O)O 29407505 BITBCOUEJWGHLL-ZJWNCGCPSA-N 402.409 2.948 0 1 HFAF CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCC3)[C@H](O)CC[C@@H]2[C@]1(C)CO 43553856 ZLMNZQWLIJGACK-UMAOWIGISA-N 424.582 2.690 0 1 HFAF biogenic O=S(=O)(c1cn([C@@H]2CCNC2)c2ncccc12)c1c(Cl)nc2sccn12 64475322 XRUJPWVUQYUZHZ-SNVBAGLBSA-N 407.908 2.766 0 1 HFAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NC)c3cc(OC)c(OC)cc3n2)C1 82131946 PPCINEUNSIOFKB-CQSZACIVSA-N 401.511 2.774 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1cccc(C)c1 82160116 KKWIKGVKAIHJTP-IRXDYDNUSA-N 409.534 2.800 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4cc(C)on4)C[C@@H]32)n1 116824780 SUAOPYDXJOMHPQ-RDJZCZTQSA-N 408.462 2.704 0 1 HFAF c1cc(C2=NCCN2)ccc1OCCSCCOc1ccc(C2=NCCN2)cc1 169325819 JWLXYBVGRBCUSA-UHFFFAOYSA-N 410.543 2.577 0 1 HFAF Brc1ccc2c(cnn2CCc2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587001031 BXGOFIVPSQRNMZ-UHFFFAOYSA-N 409.251 2.894 0 1 HFAF O=C1COc2cc(Br)ccc2N1CCc1nc2nc(Cl)c[nH]c-2n1 587001266 XHNDQUYEEMBJAY-UHFFFAOYSA-N 408.643 2.689 0 1 HFAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3nnsc3NC(=O)OC(C)(C)C)nc12 587038183 DOPYTWCETLTGLN-UHFFFAOYSA-N 424.508 2.679 0 1 HFAF CCOC(=O)[C@H]1CN(Cc2ccccc2)C(=O)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587395459 MHBBRFFSKOGLQG-HXOBKFHXSA-N 408.454 2.503 0 1 HFAF Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)cc(C3CC3)n2)cc1OC(F)F 653681057 XNNSGHVOSWPIHF-UHFFFAOYSA-N 417.460 2.725 0 1 HFAF C[C@H](NC(=O)C1CCOCC1)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1 1857592328 RYHWYRVOBLNEIA-HNNXBMFYSA-N 423.517 2.899 0 1 HFAF CC(C)c1csc(CN2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)n1 13593806 MLSHIRLIXWCFGT-UHFFFAOYSA-N 420.623 2.802 0 3 HFAF CC(=O)N1N/C(=C2/C(=O)N=c3ccc(C)cc3=C2c2ccccc2)C[C@H]1c1ccco1 103761440 RYPIXSCXHJMLJH-VLBGROSNSA-N 411.461 2.699 0 3 HFAF CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@@H](CC(=O)N1CCSCC1)C2 203472507 XOKWKHOOMUYFTR-KKSFZXQISA-N 406.548 2.582 0 3 HFAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCN1CCOCC1 4049070 FYLAJMLVYJBNAH-FYYLOGMGSA-N 423.513 2.626 0 1 HFAF O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 4238688 OWRGXZDIORYMBE-UHFFFAOYSA-N 418.888 2.906 0 1 HFAF CCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 4533689 ACXBYDRZQQFNCR-FPOVZHCZSA-N 410.518 2.625 0 1 HFAF Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(=O)n(CC(=O)N3CCOCC3)c21 6916260 GQDPOUTWVJMYRT-UHFFFAOYSA-N 414.893 2.625 0 1 HFAF COc1cc(CC(=O)OC[C@@H](COCc2ccccc2)COC(C)=O)ccc1O 26742237 YSTGEKZPNGKOAL-IBGZPJMESA-N 402.443 2.883 0 1 HFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C=O 27216914 DEHVKBXGPDQVAQ-SFTDATJTSA-N 424.497 2.823 0 1 HFAF CC(=O)Nc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1 28815422 JNAXLMLGCBKAHT-UHFFFAOYSA-N 408.896 2.610 0 1 HFAF COC(=O)c1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)O)C3=O)o2)ccc1O 29046026 YWQYPVBEHPRFNZ-AUWJEWJLSA-N 403.368 2.560 0 1 HFAF COC(=O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@H](O)COc1ccc(F)cc1 29127750 OHQYQMHVQDTELC-QVKLJWTNSA-N 420.477 2.855 0 1 HFAF COc1cc2nc(NC[C@H](O)CO)nc(NCc3ccc(Cl)cc3)c2cc1OC 82126593 AZBDAQCRCRTNPB-AWEZNQCLSA-N 418.881 2.678 0 1 HFAF CC(C)[C@H]1Cn2c(c(NCc3ccccc3F)c(=O)n(Cc3ccncc3)c2=O)N1 82206242 CWJFHOQODDUAML-GOSISDBHSA-N 409.465 2.655 0 1 HFAF C[C@]12CC[C@@H]3[C@@H]([C@@H](O)C[C@H]4C[C@H](O)C[C@@H](O)[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CCCC(=O)O 85589676 TVLHFFLEOSSHFT-ZCZABQEASA-N 424.578 2.564 0 1 HFAF endogenous,in-man C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C 95732820 VRPITXDQEALDAT-FVJLSDCUSA-N 418.559 2.684 0 1 HFAF O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(N[C@@H]2CCOC2)nc1C1CCC1 101584515 ITWJZICNFXKTSL-UVHCKFOKSA-N 412.534 2.614 0 1 HFAF Cc1cc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)ccn1 142951260 BCFJWOVDPHJBTF-IBGZPJMESA-N 405.454 2.631 0 1 HFAF CC1=C[C@@H]2/C=C(/C)CC[C@H](O)[C@H](O)/C=C\C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 169371244 TYOGSRFPSVCJQL-YWYWETHNSA-N 417.546 2.659 0 1 HFAF CC(C)C[C@H]1COCCN1Cc1ccc2c(-c3cnn(C)c3)cc(C(N)=O)nc2c1 205640100 BRKGAZHLBSKZJN-SFHVURJKSA-N 407.518 2.981 0 1 HFAF NC(=O)c1cc(F)ccc1Nc1nc(N[C@H]2CC[C@H](O)CC2)ncc1Br 299855341 DQEDVJSVSQBDGW-XYPYZODXSA-N 424.274 2.936 0 1 HFAF CCN1C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)N(c2ccc(OC)c(N)c2)C1=O 1857759004 QNAUZNRXYJTCKQ-SFHVURJKSA-N 415.446 2.833 0 1 HFAF CC(=O)OCC(C)=CCC[C@@]12O[C@H](CCC(C)=CCO)[C@@](C)(CC[C@H]1O)OC2=O 2356472009 IHQAYDFBMPISCI-UGESXGAOSA-N 410.507 2.589 0 1 HFAF N[C@@H](Cc1ccc(F)cc1)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1 61907675 LVAUOYZMNDJOEN-INIZCTEOSA-N 415.494 2.776 0 3 HFAF COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCCN(C)CC2)c(OC)c1C 11977554 MDEWKNVFDSWDGU-HXUWFJFHSA-N 415.578 2.778 0 1 HFAF COC(=O)[C@@H]1CO[C@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@@H]3C[C@H]12 15273537 IHJNYBLSZYDUNY-AAPYTKQESA-N 414.502 2.928 0 1 HFAF biogenic C=CCn1c(O)c([C@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(O)nc1=S 17045783 WOQAVWAYCPJHSO-QGZVFWFLSA-N 417.487 2.721 0 1 HFAF biogenic NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3sccc3c2)cc1 34804665 GJNNFTSDQAHBMY-UHFFFAOYSA-N 403.573 2.861 0 1 HFAF COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(OC)c(OC)c3)c2=O)c1 43018959 AIJUIYMBFKWGDS-UHFFFAOYSA-N 423.469 2.807 0 1 HFAF COc1ccccc1CCN1CC(=O)N(c2cnn(Cc3c(C)noc3C)c2)C1=O 115732994 DCDINHNYLDSEGB-UHFFFAOYSA-N 409.446 2.556 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@@H]3C2)n1 116828072 FPWNRYVTJLOJGZ-IAGOWNOFSA-N 418.476 2.898 0 1 HFAF COc1ccc2c(c1C)CCc1ccc(-c3cncnc3)cc1[C@]21N=C(N)N(C)C1=O 136762297 AZBRBAZMRUMCGI-XMMPIXPASA-N 413.481 2.590 0 1 HFAF COc1cc2c(C)c(-c3ccc(C(=O)N4CCOCC4)cc3)c(=O)oc2c(C=O)c1O 221060086 BBLPZQACOXLBBI-UHFFFAOYSA-N 423.421 2.768 0 1 HFAF O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(O)c1 299831208 IZFUPPZOBLFMFM-CQSZACIVSA-N 409.364 2.819 0 1 HFAF O=S(=O)(NCc1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc2c(c1)OCCO2 586941357 JVOUYTQVXNLJFC-UHFFFAOYSA-N 413.377 2.831 0 1 HFAF O=C(N[C@@H](Cc1nc2ccnc(Br)c2[nH]1)C(=O)O)OCc1ccccc1 587202388 HUVYHRRVJBVGGN-LBPRGKRZSA-N 419.235 2.643 0 1 HFAF CCOC(=O)CNc1ncc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587754757 KYTJWJAHFHKLRB-QGHHPUGFSA-N 423.286 2.977 0 1 HFAF CCC12CN3CCN(CC(C3)[C@]13N[C@H](C)Cc1cc(Br)c(F)cc13)C2 587791590 MDXRCOUQRGHUDT-YRNYCIQDSA-N 408.359 2.975 0 1 HFAF CCCCN(C(=O)/C=C/c1ccc(C)cc1C)[C@H]1C(=O)NC(=O)N(CCC)[C@@H]1N 618015849 DJZFKVLAHYNNRF-WNGAPAKLSA-N 400.523 2.561 0 1 HFAF CCOC(=O)C(=O)C[C@@]1(CC(C)C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 963001691 ZUTCWPNQAFBKLE-BFUOFWGJSA-N 417.836 2.981 0 1 HFAF CCCN1C[C@@H]2C[C@H](C1)C21c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963142848 LMYCTTDQLCMCGP-LMAJGJASSA-N 407.536 2.947 0 1 HFAF CCC(=O)CC[C@H](O)C=C[C@@H]1[C@H](OC(C)=O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)O 2356838671 MBXXYWAZPLLEGI-QGLKVJOYSA-N 410.507 2.793 0 1 HFAF O=C(CN(C(=O)CNC(=O)c1ccco1)c1cccc(F)c1)NC1CCCCC1 15936086 JCFFQOUVULHHNY-UHFFFAOYSA-N 401.438 2.631 0 3 HFAF O=C(NCCC(F)(F)F)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1 206018714 OTFUEEBSMANJAZ-UHFFFAOYSA-N 416.787 2.874 0 3 HFAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4049482 VMRNUWODOIFQFI-HKUYNNGSSA-N 406.841 2.696 0 1 HFAF CCOC(=O)c1[nH]c2ccc(CCN3C(=O)CSC3=O)cc2c1CCN(C)C 13605919 GDEDVAPRWVWAKQ-UHFFFAOYSA-N 403.504 2.687 0 1 HFAF COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc3c(cc2O)OCO3)cc(OC)c1OC 14437726 LDENFUOBLMHVHK-LSDHHAIUSA-N 416.426 2.721 0 1 HFAF biogenic,in-vitro COc1cc2c(c(CC=C(C)C)c1O)O[C@H]1Oc3cc(O)cc(O)c3C(=O)[C@]21O 14658553 YYJMHKGPLXBIAH-NHCUHLMSSA-N 400.383 2.502 0 1 HFAF biogenic CC[C@H](C)[C@H](NCC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26654578 OHEMLLQWDPOUER-ZRCAFCQKSA-N 412.486 2.554 0 1 HFAF CC[C@@H](C)[C@H](N)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1 29211886 KPTOIJVYPGCLGZ-QRWLVFNGSA-N 403.958 2.818 0 1 HFAF CN1C(=O)N(C[C@H](COc2ccc(-c3cccs3)cc2)N(O)C=O)C(=O)C1(C)C 29325982 ZFNITODUSPHELT-OAHLLOKOSA-N 417.487 2.683 0 1 HFAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 39010841 QTCXQSRJJUQKPC-GFCCVEGCSA-N 403.454 2.618 0 1 HFAF CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 53006667 YPGNHGMZLLVIHB-UFYCRDLUSA-N 401.457 2.562 0 1 HFAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1cccc3ccccc13)CCN2 82224060 LIBDEPUUFJDBFW-UHFFFAOYSA-N 414.465 2.955 0 1 HFAF CCOc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 95576859 MPHSLXCZMOJDLQ-AWEZNQCLSA-N 418.457 2.947 0 1 HFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCC[C@@H]5O)c4)cnn3c2)cn1 145580321 POKCBXROVPEFOC-SJORKVTESA-N 408.487 2.502 0 1 HFAF C[C@]12CC[C@@H]3[C@@H]([C@@H](O)C[C@H]4C[C@H](O)C[C@@H](O)[C@@]43C)[C@@H]1CC[C@H]2[C@H](O)CCCC(=O)O 261498451 TVLHFFLEOSSHFT-HFXSYNRFSA-N 424.578 2.564 0 1 HFAF endogenous,in-man Cc1oc(CNS(C)(=O)=O)cc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586945664 LBIIGWYHUAXXCN-UHFFFAOYSA-N 409.777 2.594 0 1 HFAF CCOc1cc2oc(=O)c(-c3nc4ncnc(N)c4[nH]3)cc2cc1Br 586999754 HRRRGXFTXRQPHT-UHFFFAOYSA-N 402.208 2.870 0 1 HFAF O=S(=O)(NCc1nc2ccc(Br)nc2[nH]1)c1ccc(F)c(F)c1F 587134885 WDUGWGULRPKXIM-UHFFFAOYSA-N 421.198 2.616 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1OCC(=O)N1CCC(O)CC1)O2 587396144 PSOISCNNEGPWBJ-NRFANRHFSA-N 410.470 2.646 0 1 HFAF CCOC(=O)C[C@H](C(=O)OCC)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599773 ZWIMDVYNNBGDKG-HLLQZAQXSA-N 414.410 2.855 0 1 HFAF CN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]2[C@@H](N2CCCC2)C1 1857758852 DCWGNIFKBNPDLA-BJLQDIEVSA-N 412.361 2.542 0 1 HFAF Cc1cc(O)c2c(c1Br)[C@@]1(OC2=O)Oc2cccc(C(=O)O)c2C1=O 2356843761 NPDRNVRLCFOBNU-KRWDZBQOSA-N 405.156 2.760 0 1 HFAF COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O 36384239 ROZMQAUTRDAQNB-PZJWPPBQSA-N 421.497 2.849 0 3 HFAF O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCN(Cc1ccc3ccccc3n1)C2 13491483 FUHPMJQTZWSODU-UHFFFAOYSA-N 411.439 2.576 0 1 HFAF COc1cc2ncnc(N3CCN(C(=O)NCc4ccsc4)CC3)c2cc1OC 13491530 CTSUBXDMAKHRNI-UHFFFAOYSA-N 413.503 2.740 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccc(F)cc1 28521036 CVJGVCBPOYDYKS-NPAWSBIBSA-N 408.466 2.681 0 1 HFAF CO[C@](C(=O)O[C@@H](C)CC1=C[C@H](O)[C@@H](C)OC1=O)(c1ccccc1)C(F)(F)F 28973021 ZTGBVWKZUBPQIZ-TYYYEBLRSA-N 402.365 2.645 0 1 HFAF O=C1COc2ccc(Cl)cc2N1C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 45348720 PFYONOPASOBIBC-IBGZPJMESA-N 420.803 2.523 0 1 HFAF CC(C)CS(=O)(=O)N1CCN([C@H](c2ccc(Cl)cc2)c2cncnc2)CC1 72102836 JAUGZUMCXUHEOU-LJQANCHMSA-N 408.955 2.823 0 1 HFAF Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(C(=O)O)cc2c1 73163096 CNAVZNPDBKLQMF-UHFFFAOYSA-N 418.409 2.895 0 1 HFAF O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@H](c1ccccc1)CN2)C1CC1 82210698 RZUMCJAODIUSOR-SFHVURJKSA-N 420.444 2.561 0 1 HFAF OCC1CCN(c2nccnc2O[C@@H]2CCN(c3ccc4ccccc4n3)C2)CC1 96168726 YGAKMINSYVWRSM-LJQANCHMSA-N 405.502 2.891 0 1 HFAF Cc1ccccc1-n1c(CNS(=O)(=O)c2ccc(N)cc2)nc2ccccc2c1=O 103193292 MSESCHHIRSAHLM-UHFFFAOYSA-N 420.494 2.755 0 1 HFAF C[C@H]1Sc2ccc(S(=O)(=O)CCC(=O)N[C@H]3CCCC[C@H]3C)cc2NC1=O 103691527 TZVKZIGQSJUKFM-NFAWXSAZSA-N 410.561 2.978 0 1 HFAF O=c1cccc2n1C[C@@H]1C[C@H]2CN([C@H](c2ccccc2)c2sc3ncnn3c2O)C1 169297747 MEXONNBSHNPWOD-SIXWZSSISA-N 419.510 2.867 0 1 HFAF CN(C(=O)c1cocn1)c1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 220892495 BVAFCFBOFWENGT-FQEVSTJZSA-N 407.470 2.749 0 1 HFAF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1OC(=S)c1ccccc1 254143445 IKZDKHCUTFBVAG-MPRNQXESSA-N 402.468 2.594 0 1 HFAF CN1[C@H]2CC[C@H]1[C@H](C(=O)NCCF)[C@@H](c1ccc(I)cc1)C2 261172292 TYMDLSGAYXMOMK-XUWVNRHRSA-N 416.278 2.943 0 1 HFAF Nc1ccc(-c2ccc3nc(CCc4ccc(S(N)(=O)=O)cc4)[nH]c3c2)cc1N 586930844 ZQHTZHSFVZCGFJ-UHFFFAOYSA-N 407.499 2.827 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCOCC3)c(S(C)(=O)=O)c1)O2 587409034 JRVJOBCAIMSYIM-IBGZPJMESA-N 416.499 2.524 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)N4CCC(O)CC4)cc1)[C@@H](C2)C3=O 587444887 SATOMZUTFLBEFX-CYFREDJKSA-N 423.465 2.546 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(F)c(F)c1)C(O)O 587558808 UREUTWFMHMQYST-UWJYYQICSA-N 400.333 2.838 0 1 HFAF CCOC(=O)Cn1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nn1 587755922 BOOOFMGOQJSSFL-BTDLBPIBSA-N 411.275 2.541 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H]2[C@H](C(=O)O)[C@@H]3C(=O)O)N1 587824451 BUGLXIRKDXBWGC-IJFHYLEFSA-N 412.255 2.759 0 1 HFAF COc1ccccc1CC(=O)N1CCN(c2cc(NCCN)c3ccccc3n2)CC1 653838790 KUMOUCGOEHJPHS-UHFFFAOYSA-N 419.529 2.505 0 1 HFAF COCCCn1nccc1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963135117 DCFCUPPWDQFDLE-LSDHHAIUSA-N 422.507 2.712 0 1 HFAF COC(=O)c1c[nH]c2cc(CN3CCN(c4ccccc4)CC3)c(OC)cc2c1=O 1772614685 HCXKYXVRPCBXRM-UHFFFAOYSA-N 407.470 2.646 0 1 HFAF C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1 2933172 RHAMHJRAAOVPTJ-GOSISDBHSA-N 407.580 2.567 0 3 HFAF O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3ccc(F)cc3)CC1)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 12508806 CVFRAPADPJHEKM-WMXKIEPZSA-N 423.532 2.781 0 1 HFAF O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc(F)cc1 82157980 GONILSJCINFJBM-UHFFFAOYSA-N 419.460 2.833 0 1 HFAF CCS(=O)(=O)c1ccc2[nH]c(N3CCO[C@H](c4ccc(OC)cc4)C3)nc2c1 95575606 CGHSLKDGCJGJRD-IBGZPJMESA-N 401.488 2.943 0 1 HFAF C/C=C/c1ccc([C@H]2[C@H]3CN(C(=O)Nc4cccc(OC)c4)CC(=O)N3[C@H]2CO)cc1 95795242 KDXZQGZMMYXGOI-QVQKCHDMSA-N 421.497 2.931 0 1 HFAF O=C(O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1 95900881 BVUMLAQBIXIYMI-BIJSTVTOSA-N 404.463 2.610 0 1 HFAF C[C@H]1C[C@@H]1Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101077829 VJLZDIQPCILRNR-QWHCGFSZSA-N 409.467 2.924 0 1 HFAF COc1ccc(CCNC(=O)c2c(C)[n+]([O-])c3cc(Cl)c(Cl)cc3[n+]2[O-])cc1 102006810 JWSICZNOFXPVJV-UHFFFAOYSA-N 422.268 2.703 0 1 HFAF COc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC5)c34)cnn2C)c(F)c1F 169706119 FAZDKONXCKATAF-UHFFFAOYSA-N 411.416 2.928 0 1 HFAF O=c1n(Cc2cccc(CNC[C@H]3CCc4ccccc4O3)c2)c(O)c2n1CCC2 169725373 WHSPEDOVAKRTFO-HXUWFJFHSA-N 405.498 2.833 0 1 HFAF O=C1C[C@@H](Cc2ccccc2)NC(=O)[C@H]1C(=O)Nc1ccc(N2CCCCC2)cc1 169727227 XHYMSHCVZKLPBV-DENIHFKCSA-N 405.498 2.932 0 1 HFAF Cn1cnc2ccc(-c3cc(NC[C@@H](O)CN4CCc5ccccc5C4)ncn3)cc21 220904244 AASZPEPHMNGDED-HXUWFJFHSA-N 414.513 2.861 0 1 HFAF O=C1Nc2c(F)cccc2[C@@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12 299859221 FMUFRJDXYNCDNW-OAQYLSRUSA-N 416.372 2.761 0 1 HFAF O=c1c(CNc2ccc(S(=O)(=O)Nc3ncccn3)cc2)coc2ccccc12 299867565 YGUVHHBDZJDABW-UHFFFAOYSA-N 408.439 2.996 0 1 HFAF O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Br)cc2)C(=O)N1 473115328 RWQZTEJSVHLLQJ-UHFFFAOYSA-N 416.275 2.868 0 1 HFAF Nc1nc(O)c2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2n1 587054981 JPDDPYAWSCWMQP-UHFFFAOYSA-N 403.229 2.825 0 1 HFAF NS(=O)(=O)c1cccc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c12 587082938 ZDWZSOVKFOWJFO-UHFFFAOYSA-N 403.851 2.764 0 1 HFAF COC(=O)c1cccc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c12 587129050 RAYVLIFRRVFILL-UHFFFAOYSA-N 419.363 2.773 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCC(=O)NC[C@H]3CCCO3)cc1)O2 587385371 CHXNSQZBSQWMNP-UTKZUKDTSA-N 410.470 2.958 0 1 HFAF Cc1cc2c(cc1O)[C@@](c1ccccc1)(c1cnc(=S)n(C)c1N)N[C@H](C(=O)O)C2 963469889 LJDYHGGYMPBZEQ-JTSKRJEESA-N 422.510 2.637 0 1 HFAF CCCc1noc(C2CCN(c3ncnc(Nc4cccc(C(=O)NC)c4)n3)CC2)n1 1772587055 HYPLUYUIEOYMSI-UHFFFAOYSA-N 422.493 2.694 0 1 HFAF C[C@H]1CO[C@H](c2ccc(=N)[nH]c2)CN1C[C@H]1C[C@@H]1CNC(=O)c1cc2ccccc2[nH]1 1857552897 QKMCUEOKZNEZFG-KBZIOIMTSA-N 419.529 2.803 0 1 HFAF O=C(NCc1ncccc1F)c1cnc(C2CN(Cc3nc4ccccc4[nH]3)C2)o1 1857560251 VQIRJSHBNWGNAF-UHFFFAOYSA-N 406.421 2.614 0 1 HFAF COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C 36384263 RJTJMZMNLWPIIP-DOTOQJQBSA-N 405.495 2.979 0 3 HFAF COCCNC(=O)[C@@]1(C)CCCN(CCC(=O)c2ccc(Br)cc2)C1 61895654 AYEPIVIMTXDCGV-IBGZPJMESA-N 411.340 2.887 0 3 HFAF CN(Cc1ccccc1Cl)C(=O)CN1C(=O)C2(OCCCO2)c2ccccc21 201470515 ZJVGAJNTVUKBDX-UHFFFAOYSA-N 400.862 2.935 0 3 HFAF CC1(C)CC(N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)CC(C)(C)N1 2099559 JGTBUQKUIOUKCS-XMMPIXPASA-N 408.546 2.919 0 1 HFAF biogenic O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 28228678 CNHVVXWQPVEFPA-SQXYPXJTSA-N 401.912 2.959 0 1 HFAF CN1C(C(=O)Nc2cc(Cl)ccc2C(=O)O)=C(O)c2ccccc2S1(=O)=O 40738425 GUIYKQXIOHWOLW-UHFFFAOYSA-N 408.819 2.538 0 1 HFAF CCc1nc(C(=O)N[C@@H](CO)CCCCNC(=O)OCc2ccccc2)cs1 82072448 MMJYUQFERHTMAW-MRXNPFEDSA-N 405.520 2.893 0 1 HFAF COc1cc(OC)c2c(c1)OC(=O)[C@@H]1[C@H]3C(=O)Oc4cc(OC)cc(OC)c4[C@@H]3[C@H]21 95912859 AJGYEZXSFZCVBW-YRPNKDGESA-N 412.394 2.672 0 1 HFAF biogenic,in-vitro O=S1(=O)CCCN1CCOc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143273346 VHFIHKUPYQHHMT-GOSISDBHSA-N 413.417 2.880 0 1 HFAF O=C(NCCCCC1CCN(C(=O)[C@@H]2CCCO2)CC1)N1Cc2ccncc2C1 166608854 SHALYEBQIZFVLD-FQEVSTJZSA-N 400.523 2.695 0 1 HFAF COC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1ccccc1OCc1nonc1C 169715870 NBDCIIAGJIYDFO-MJGOQNOKSA-N 413.430 2.751 0 1 HFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4ncccc4c3[nH]2)[C@H](C)O)cc1 586938241 VOUTUBBIKGFGBZ-SGTLLEGYSA-N 412.471 2.520 0 1 HFAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)cc1 586939080 NAPVOWGOZXGFSU-NSHDSACASA-N 409.489 2.553 0 1 HFAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587234495 GMHWJDQCFFHRDY-NWDGAFQWSA-N 404.879 2.867 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587569172 PHFQIMFPRYFVHI-UHFFFAOYSA-N 404.442 2.807 0 1 HFAF C[C@@H]1C[C@]2(C[C@H](C(=O)O)[C@@H]1C(=O)O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587613249 XSKQQUUIGNBEFL-BCJIUMQASA-N 412.394 2.924 0 1 HFAF O=C(c1cccc(I)n1)n1ncc2ccc(Cl)cc2c1=O 587652022 JNCZMYOVCQCGHL-UHFFFAOYSA-N 411.586 2.738 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)N3CCCC3=C2C(=O)O)N1 587791738 MVVRSPCJRADVSV-LZVRBXCZSA-N 409.255 2.683 0 1 HFAF O=S(=O)(Nc1cc2c(O)nccc2cc1F)c1ccc(N2CCC[C@H](O)C2)s1 1772578028 VUWDOEHVLVUCCY-LBPRGKRZSA-N 423.491 2.903 0 1 HFAF CNNc1ccc2c(S(=O)(=O)N3CCc4c(Cl)cccc43)ccc(O)c2n1 1772623795 YCLOEBGPQOJQLQ-UHFFFAOYSA-N 404.879 2.892 0 1 HFAF O=C(C[C@@H]1COCCN1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2 1857574951 UCZPUZYBCUMFFV-GFCCVEGCSA-N 414.556 2.988 0 1 HFAF O=c1c2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2nc(O)n1O 1857612943 TZJWGNSHGSLFFC-UHFFFAOYSA-N 409.423 2.807 0 1 HFAF COc1ccc(S(=O)(=O)N2C[C@@H](F)[C@H](OCc3nc4ccccc4o3)C2)cc1 2356302347 SLIKTYQWYNDDNQ-CRAIPNDOSA-N 406.435 2.764 0 1 HFAF CC[C@H](C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@]2(O)CC[C@H](OC(C)=O)[C@H](C)[C@]12C 2356651438 NQUDNNNRNDPWFZ-TXMGJVMMSA-N 408.491 2.689 0 1 HFAF O=C(O)CCCCC[C@H](CNS(=O)(=O)c1ccc(C(=O)O)cc1)c1cccnc1 13730247 HXTJXSKYENGGNJ-QGZVFWFLSA-N 420.487 2.877 0 1 HFAF COc1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O 13781082 GHVBINRZNUKALH-BEFAXECRSA-N 402.871 2.883 0 1 HFAF CCOC(=O)C1=C(N)Oc2ccc(-c3ccccc3)cc2[C@@H]1CC(=O)N1CCOCC1 43061539 QJQDHZUHBQXKDT-IBGZPJMESA-N 422.481 2.812 0 1 HFAF COc1ccc(Sc2cc([C@@H]3O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45290602 YBYASAOVMRDJJK-ZSXDVEMLSA-N 412.891 2.626 0 1 HFAF CN[C@@H]1CCC[C@@H]1CN[C@H](C(=O)N1CCc2cc(OC)c(OC)cc2C1)C(C)(C)C 45506139 CUGHDZYIPPUBTP-SFGWALBWSA-N 417.594 2.981 0 1 HFAF COC(=O)N1CCCc2cc(S(=O)(=O)N3C[C@@H](c4ccccc4)NC3=O)ccc21 72175634 FCYHTXNOOJBITO-KRWDZBQOSA-N 415.471 2.661 0 1 HFAF Cc1cnc(N[C@H](CO)C(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 89469305 ZYCQNNBIYIYSOH-WOJBJXKFSA-N 423.517 2.672 0 1 HFAF COCC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1 101011896 MGSKCMAFXTVVHJ-YVHKJVDXSA-N 414.527 2.743 0 1 HFAF COc1cccc(CC(=O)N2CCc3cc(-c4nn(C)c5ncnc(N)c45)ccc32)c1 114736633 BDBSRJJIANRRCC-UHFFFAOYSA-N 414.469 2.753 0 1 HFAF COc1ccc([C@@H]2[C@H](CO)OC(=O)N2c2ccc(N3CCOCC3)c(F)c2)cc1 169338402 WQALWMUIFAEGPZ-VQTJNVASSA-N 402.422 2.730 0 1 HFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299883217 QYHGHVQIQNAHFM-DWLFOUALSA-N 421.497 2.962 0 1 HFAF CC1=C(C(N)=O)[C@H](c2ccc(C(=O)O)cc2)N2NC(SCc3ccccc3)=NC2=N1 473135282 GZINRJOEIYRNRY-KRWDZBQOSA-N 421.482 2.664 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cnnc(O)c3[nH]1)C(=O)OC2 586915957 SWLWTPULDGPDER-ONNFQVAWSA-N 410.430 2.873 0 1 HFAF O=S(=O)(c1ccc2nc([C@H]3Cc4ccccc4S3)[nH]c2c1)N1CCOCC1 587042669 VQLUACRMAGXYHV-GOSISDBHSA-N 401.513 2.973 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(C)(COc4ccccc4)C3)n2)c1 1772586604 ZGMRSTDVUQEDBI-UHFFFAOYSA-N 404.474 2.880 0 1 HFAF Cn1cc(/C=C2\C[C@@](CO)(COC(=O)/C=C/c3ccccn3)OC2=O)c2ccccc21 1857744370 ZTBABZCVXJJTCN-IVLDUGSLSA-N 418.449 2.891 0 1 HFAF O[C@@H]1[C@@H](NCc2ccc(Cl)c(Cl)c2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(Cl)cn1 2356295387 HHFXUWSMQWBPTC-JKJDWNRSSA-N 404.681 2.659 0 1 HFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(OC)cc1 2356301343 AJDWPSWWXWDUFK-QIJZPMMNSA-N 416.566 2.638 0 1 HFAF O=C1NCCCN(C(=O)C=Cc2ccccc2)CCCCN[C@@H](c2ccccc2)[C@@H]1O 2356689311 FEFXJQOBIJQEHW-ZEQRLZLVSA-N 421.541 2.520 0 1 HFAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@@H]23)cc(CO)c1O 2356719058 NJSKZUXEYOTKJJ-CMLPYJLWSA-N 418.442 2.691 0 1 HFAF COc1ccc(CN2CCC[C@@H]2c2nc(C3=C[C](N4CCOCC4)NC=C3)no2)cc1 2356872358 DCRBARKICAUXDE-HXUWFJFHSA-N 422.509 2.737 0 1 HFAF CN(CCc1ccccn1)C(=O)CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1 13725975 LILSLOPBWKSUKL-UHFFFAOYSA-N 405.458 2.660 0 1 HFAF COC(=O)c1c(OC)cc([C@H]2OC(c3ccc(N)c(C)c3)=NN2C(C)=O)cc1OC 27519037 YOKIUZDMJBZYTO-HXUWFJFHSA-N 413.430 2.620 0 1 HFAF C[C@]12C[C@H](c3ccc(N)cc3)C=C[C@@]1(O)Cc1c(cc3oc(CO)cc(=O)c3c1O)O2 85593558 MLKADBROPISOIG-CRPXVTAWSA-N 421.449 2.742 0 1 HFAF biogenic,in-vitro O=C(c1ccccc1F)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1 95668280 RTOWJNXRYKRSFZ-DHIUTWEWSA-N 424.516 2.907 0 1 HFAF CNC[C@@H]1Oc2ncc(-c3cc4ccccc4o3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95853915 ODAAUIBXBDDTME-ZSDSOXJFSA-N 409.486 2.934 0 1 HFAF O=C(Nc1ccccc1)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO 95904850 WGZOZTWGDONNAT-LSTHTHJFSA-N 415.465 2.676 0 1 HFAF CCCCNC(=O)[C@H]1CC[C@H](c2nc3c(=O)n(CCC)c(=O)n(CCC)c3[nH]2)CC1 101065704 VNIAELPLZNPYDE-IYBDPMFKSA-N 417.554 2.896 0 1 HFAF COc1cc([C@@H]2[C@@H](C(C)=O)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O 110650280 RKRNGPWPXQMAQD-NHCUHLMSSA-N 406.438 2.782 0 1 HFAF Cn1cnc2cc(-c3ccc([C@H](O)C(F)(F)F)cc3)nc(N[C@@H]3CCOC3)c2c1=O 115625428 TVXZOFVFLQWKOS-DYVFJYSZSA-N 420.391 2.792 0 1 HFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCOCC3)cc2F)cn1 212117034 JMABAZARHPFBPJ-UHFFFAOYSA-N 414.462 2.553 0 1 HFAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@@H](CO)c1cccc(F)c1 214093376 PZERAHOWFARGGG-FQEVSTJZSA-N 410.449 2.617 0 1 HFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccc(F)cn2)C3)n1 473179588 WGJDXEJAXMDTDU-PVAVHDDUSA-N 408.437 2.577 0 1 HFAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)cc1 586937013 CIMKFZLGENGGQS-LLVKDONJSA-N 400.460 2.638 0 1 HFAF C[C@H](Oc1ccc(F)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587168790 MINPONXGCWQNSB-ZDUSSCGKSA-N 405.451 2.863 0 1 HFAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](N)C5CC5)[nH]c4c3)cc2)CC1 587256104 YKFROHPNEYGHMF-JOCHJYFZSA-N 418.545 2.972 0 1 HFAF CCOC(=O)[C@H](CC(C)=O)[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967618 OBMVUHBQDRNFJH-CRPGXEFLSA-N 403.809 2.591 0 1 HFAF CCOC(=O)C1=C[C@]2(NC[C@@H]3CC(=O)N(C)c4cccc2c43)c2ccc(O)cc2O1 963020245 DVYBVOIBAVYDCX-NPMABZOXSA-N 406.438 2.529 0 1 HFAF CCN1CCN(CCCNC(=O)COc2ccc(-c3ccc(OC)cc3)cc2)CC1 1857770809 KYXGSMDRHQWMAB-UHFFFAOYSA-N 411.546 2.885 0 1 HFAF COc1cc(O)c([C@H](CC(=O)N2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1 13661357 PDDAFMDJXJISEB-MRXNPFEDSA-N 415.442 2.519 0 3 HFAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3cc(F)c(F)cc3c(=O)n2-c2ncccc21 61921423 VJMDNNUPEDQHRL-SFHVURJKSA-N 420.375 2.792 0 3 HFAF O=C1NCCCN(C(=O)/C=C/c2ccccc2)CCCCN[C@H](c2ccccc2)[C@H]1O 14652490 FEFXJQOBIJQEHW-NVECHQRWSA-N 421.541 2.520 0 1 HFAF COc1ccccc1N1CCN(CCC(=O)N[C@@H]2CCc3c(cccc3OC)C2)CC1 27555889 KLUQJNMZPFJSGW-HXUWFJFHSA-N 423.557 2.890 0 1 HFAF O=C1NC(=O)[C@H](Cc2ccc(OC[C@@H]3COc4cc5c(cc4O3)OCO5)cc2)S1 28714347 HUHTWEJFVKPVSQ-ACJLOTCBSA-N 415.423 2.528 0 1 HFAF CCN1C[C@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O 40403246 PBZCVULNNNFCSF-CQSZACIVSA-N 408.433 2.740 0 1 HFAF O=C(O)c1cccc(-c2cccn([C@H](CN3CC[C@H](O)C3)c3ccccc3)c2=O)c1 40466332 RRCYPFGGVWNPLO-RBBKRZOGSA-N 404.466 2.870 0 1 HFAF CC1(C)Cc2nc(N3CCOc4ccc(-c5ccc(N)nn5)cc43)sc2C(=O)N1 40975015 ZUYDFKYSXSOHGV-UHFFFAOYSA-N 408.487 2.777 0 1 HFAF Cc1cccc(N2CCN(CCNC(=O)Cn3cc4c(n3)CC[C@@H](C)C4)CC2)c1C 58078355 MOGFXWAQDULFKI-GOSISDBHSA-N 409.578 2.563 0 1 HFAF COc1cccc(CNC(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2CCN(C)C)c1 73141888 HSOKLVXCJVXOOC-UHFFFAOYSA-N 418.501 2.927 0 1 HFAF Cc1cc([C@@H]2CCCN2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 73196428 ZQGNSPWUEMSBGT-SFHVURJKSA-N 420.473 2.789 0 1 HFAF CCNc1nc(N2CCN(C(=O)c3ccoc3)CC2)nc2cc(OC)c(OC)cc12 82118285 DGZCLNFHRJVHAP-UHFFFAOYSA-N 411.462 2.634 0 1 HFAF COCCCNC(=O)[C@@H]1CCCN1c1nc(-c2ccc(OC)c(OC)c2)cs1 82195550 LYSGEQSLFMJZNN-INIZCTEOSA-N 405.520 2.949 0 1 HFAF O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NC2COC2)nc1C1CCCC1 95576243 GKRODCLKLNRCSS-SPYCICAGSA-N 412.534 2.614 0 1 HFAF O=C1N[C@@H](Cc2ccccc2)COCc2cn(nn2)CC[C@@H]1Cc1cccc(F)c1 95663362 XYBJQDHELIASLV-CTNGQTDRSA-N 408.477 2.924 0 1 HFAF CC[C@@H](C(=O)O)n1c(=O)c2ncccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O 96170061 KUZGYFDAONROEN-AWEZNQCLSA-N 424.482 2.869 0 1 HFAF Cn1c(N2CCO[C@@H](c3ccc(C(C)(C)O)cc3)C2)nc(-c2ccncc2F)cc1=O 113088876 BKVVRWKXRTVYRZ-HXUWFJFHSA-N 424.476 2.787 0 1 HFAF Nc1nc(N)c(C(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccccc3)cc2)nc1Cl 144492513 XAUOTLRDYZNVOO-AWEZNQCLSA-N 411.849 2.907 0 1 HFAF COc1ccc(CCNC[C@H](O)COc2ccc(O)c3c2CCCC3)cc1OC 169319546 KXUYHDUPPIVDGF-KRWDZBQOSA-N 401.503 2.860 0 1 HFAF CC(C)(C)OC(=O)NC1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CCC(=O)CC1 587234363 KIWAOTQJFYEQBL-UHFFFAOYSA-N 407.492 2.830 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)c(F)c2)(C(O)O)N1 587723788 CGJXVDYZNMBHFE-WNWIJWBNSA-N 402.210 2.955 0 1 HFAF Nn1c(SCCN2CCOCC2)nc2cc(-c3ccc(Cl)cc3)sc2c1=O 958061027 ALVRYHVTICJNBW-UHFFFAOYSA-N 422.963 2.917 0 1 HFAF CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2[C@@H]2CCOC2)C1 1772580104 ZNIQPKLUCOYTFF-LJQANCHMSA-N 406.490 2.893 0 1 HFAF CC(C)(O)CNC(=O)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857752041 BIZFZCYHCIPXTD-NRFANRHFSA-N 406.486 2.527 0 1 HFAF CCc1nn(CCOc2ccc(C[C@@H]3SCNC3=O)cc2)c(=O)c2ccccc12 1911583775 WTGHEBZRPJPOOO-FQEVSTJZSA-N 409.511 2.770 0 1 HFAF COc1cc(S(=O)(=O)NC[C@H](c2ccco2)N2CCCCC2)ccc1NC(C)=O 3351068 ZTOSJGBBLGCKEY-GOSISDBHSA-N 421.519 2.752 0 3 HFAF O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1 4238678 XUWAPSCWGPBPHR-UHFFFAOYSA-N 420.423 2.531 0 1 HFAF O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 4238923 LKJOGGRYFPTRHH-UHFFFAOYSA-N 422.489 2.512 0 1 HFAF CCNC(=O)N1CCC[C@@H](O)[C@H](NC(=O)c2ccc(OCc3ccccc3)cc2)C1 15671852 ZTIGNBYGDVMRDQ-NHCUHLMSSA-N 411.502 2.550 0 1 HFAF biogenic CN(C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccccc21 43120596 AYNGABNXYBWCBY-UHFFFAOYSA-N 413.481 2.967 0 1 HFAF CCCCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1 45339403 UQOOYKXHVGTCCC-FBHSLPMESA-N 408.498 2.667 0 1 HFAF O=S(=O)(C1=C(Cl)N[C@H]2SC=CN12)c1cn([C@H]2CCCNC2)c2ncccc12 55646905 AMYAFRNDXPYXNZ-APPDUMDISA-N 423.951 2.507 0 1 HFAF COc1ncc(Nc2ncc(C3=CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F 113154131 BMLDGTMESKPSCM-UHFFFAOYSA-N 409.425 2.914 0 1 HFAF COc1cccc(CCN2CCN(c3cccc4cc(C(=O)N(C)C)oc34)CC2)n1 114867584 VINCURCLBWSXBM-UHFFFAOYSA-N 408.502 2.903 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4cccn4)C[C@@H]32)n1 116825429 MEURXDCKHZIQND-LPHOPBHVSA-N 406.465 2.769 0 1 HFAF Fc1cccnc1Nc1ncc(-c2cnc3ccc(NCCN4CCCC4)nn23)cn1 146120552 RGKNLFDRKCNISS-UHFFFAOYSA-N 419.468 2.972 0 1 HFAF O=[n+]1[nH]c2c(I)cnn2c2cc(-c3ccccc3O)ccc21 377836322 ISEBSYBYZRIVMK-UHFFFAOYSA-O 405.175 2.707 0 1 HFAF Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@]4(CC(=O)c5cc(C)cc(N)c5O4)[C@H]3C2)cc1 587407946 CWINCCVMOYSGHU-LZFQIVBZSA-N 412.511 2.930 0 1 HFAF CC1=Nc2c(c(=O)n(C)c(=O)n2C)[C@H](c2cccnc2)C1=C(O)OCc1ccccc1 1857622776 IXMXNCMPGCUDDW-GOSISDBHSA-N 418.453 2.703 0 1 HFAF COCC(=O)N[C@@H]1[C@H](c2ccccc2)N(Cc2ccncc2Cl)CC[C@]1(C)O 2356546233 FIQUYDQOPJNBFA-HBMCJLEFSA-N 403.910 2.564 0 1 HFAF Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NC[C@@H]4CCCO4)=CC3=N2)cc1 104010486 PFGVHWMDPDJUOX-ZOBUZTSGSA-N 408.424 2.769 0 3 HFAF COc1ccc(C(=O)CN2c3c(sc4ccccc34)C(=O)NS2(=O)=O)cc1 587598 WIZHHFGOAXQYGY-UHFFFAOYSA-N 402.453 2.587 0 1 HFAF Nc1nc(-c2cccc(N3CCC4(CC3)OCCO4)c2)cc2nc(-c3ccco3)nn12 28117727 NWSAWRUURIEZGD-UHFFFAOYSA-N 418.457 2.977 0 1 HFAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](CC)N3)cc1 82207878 DYBZBMZWWAGGII-SFHVURJKSA-N 421.501 2.668 0 1 HFAF CC[C@@H](O)CN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)[nH]c(=O)n1 95556098 VJPTWKQSAYIWRD-LJQANCHMSA-N 408.502 2.537 0 1 HFAF O=C(Nc1ccccc1F)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO 95903303 OPBBSHJETOYELU-ZYSHUDEJSA-N 407.486 2.552 0 1 HFAF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@@]12O 118922320 WPPUBSWJDJKYDK-SNKZJHOHSA-N 418.530 2.756 0 1 HFAF COc1cccc(CC(=O)Nc2cncc(C(=O)c3cn(C)c4ncncc34)c2)c1 169707726 PZYCFJFNZVLVND-UHFFFAOYSA-N 401.426 2.784 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c2c1 587118058 ZXHNNGRGYNRGBN-UHFFFAOYSA-N 407.805 2.886 0 1 HFAF O=C(O)Cn1cc(I)c(-c2nc3c(cnc4ccccc43)[nH]2)n1 587184545 BJVCYUOEVAMRDE-UHFFFAOYSA-N 419.182 2.664 0 1 HFAF CCOC(=O)[C@@H](CC)[C@]1(COC)NCC2(CCOCC2)c2ccc(OC)c(OC)c21 963195613 ZMOVZLDYAGBNSQ-MWTRTKDXSA-N 421.534 2.786 0 1 HFAF CC[C@]1(O)CCc2c(cc3cc4c(c(O)c3c2O)C(=O)CC[C@H]4O)[C@@H]1C(=O)OC 2356393332 HGFBNXFMFYYSTI-KEQGGVEFSA-N 400.427 2.605 0 1 HFAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccoc1 769263 GTCDVQJQMNMLDM-XYJFISCASA-N 401.850 2.810 0 1 HFAF C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cn2)C[C@H](C)N1 1645210 VOYCIUPMLCDDCP-RYUDHWBXSA-N 414.412 2.549 0 1 HFAF Cc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1 13836436 UDWOCRVBJNZFKS-MNYXPOPXSA-N 424.584 2.714 0 1 HFAF O=C(O)C[C@H](O)C[C@@H](O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12 25985514 FBAGFKRGNNZVRT-DMGQIGSTSA-N 422.416 2.683 0 1 HFAF CC1=C(C(=O)OC[C@H](C)O[N+](=O)[O-])[C@H](c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 26579880 OPHVIZFVHIQOSH-NHYWBVRUSA-N 418.362 2.717 0 1 HFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(F)ccc(F)c12 28826949 MHLUAQVEUDGLSM-CYBMUJFWSA-N 419.453 2.981 0 1 HFAF O=C(CSc1ccccc1)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 58538401 DBVPQUXUULCVDM-UHFFFAOYSA-N 410.543 2.875 0 1 HFAF CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C 59201461 FLKHNUHOOQHJNR-ORYQWCPZSA-N 424.545 2.518 0 1 HFAF CC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@@H](C(C)C)N2 82206852 XGVRIXYCOXAQCU-AWEZNQCLSA-N 411.289 2.774 0 1 HFAF CCOc1ccccc1C(=O)N[C@H]1CCN(CCOc2cccc(NC(C)=O)c2)C1 95573776 LQSFQBRLPOTWNI-IBGZPJMESA-N 411.502 2.927 0 1 HFAF CCC(=O)N1[C@@H](CO)[C@@H](c2ccc(-c3ccccc3OC)cc2)C12CN(C(C)=O)C2 95668293 SBTFYTPEZRWMOD-NZQKXSOJSA-N 408.498 2.660 0 1 HFAF CCCN(C)C[C@H]1Oc2ncc(-c3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95711086 BPESNTJMOWBTKP-CSODHUTKSA-N 412.534 2.706 0 1 HFAF CCCNC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccc(C)cc3)cc1)[C@@H]2CO 95866029 HKFCWGCWKVJALL-FUPPJEDESA-N 407.514 2.753 0 1 HFAF C[C@H](O)CNc1ncc(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)c(C2CCCC2)n1 101585174 AMSDAXGEMBQOCX-BQLXZGNLSA-N 414.550 2.596 0 1 HFAF Cc1cc(C)c(-c2c(OC(=O)C(C)(C)C)n3n(c2=O)CC[S@@](=O)CC3)c(C)c1 103276916 JNMBWJLLJPGGSH-NDEPHWFRSA-N 404.532 2.956 0 1 HFAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@@H](c4ncc(Cl)cn4)C1)[C@@H](C3)C2 147314109 DJVOJGHZDVCWOV-RMHUESLMSA-N 404.898 2.736 0 1 HFAF COC(=O)[C@@H]1[C@@H](c2ccc([Sn](C)(C)C)cc2)C[C@@H]2CC[C@@H]1N2C 169982288 HYKXLRZDWPQUMD-SIJCWSPPSA-N 422.157 2.971 0 1 HFAF O[C@H](COc1cccc2ccc(N3CCOCC3)nc12)CN1CCc2ccccc2C1 219727413 SFHUEBACAZKAEE-QFIPXVFZSA-N 419.525 2.869 0 1 HFAF COc1ccc(-c2[nH]c3ccccc3c2C(=O)CN(C)CC(=O)N2CCOCC2)cc1 473154778 LRHFIHBNRRLFSM-UHFFFAOYSA-N 421.497 2.817 0 1 HFAF CC1=C[C@@]2(CC(=O)N1CC(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587340336 HDCOXAPKBWBYIK-IRLDBZIGSA-N 411.385 2.850 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N(CCO)CCO)cc1 587568808 DUMGTDIIIDXDSM-URXFXBBRSA-N 421.449 2.886 0 1 HFAF CCOC(=O)c1cn(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nn1 587759068 JZZKKVGARMSVOV-BTDLBPIBSA-N 411.275 2.806 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@@H](C)C(=O)O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587760059 NUVUBXCCAOUQPC-KYVFDEKUSA-N 411.271 2.927 0 1 HFAF COc1cc2c(cc1OC)[C@@](CN1CCNCC1)(c1cccs1)N(C)[C@@H](C)C2 962640219 ZGRHFQARMSHFMK-AOMKIAJQSA-N 401.576 2.791 0 1 HFAF Cn1cc(-c2ccc3nc(NC(=O)c4ccncn4)cn3n2)c(-c2ccc(F)cc2)n1 1772581331 DQUOSXVOZLTZRI-UHFFFAOYSA-N 414.404 2.978 0 1 HFAF O=C(Nc1cc2[nH]nc(OCC(F)F)c2cn1)N[C@H]1c2ccccc2OCC[C@H]1O 1772611801 CEUPUQGSPUWBFD-DYVFJYSZSA-N 419.388 2.608 0 1 HFAF NC(=O)c1c(F)ccc(OCC2=NN(c3ccc(Br)cc3)C(=O)C2)c1F 1857550090 GMVXJOSTRDWISA-UHFFFAOYSA-N 424.201 2.998 0 1 HFAF Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCC(F)(F)CC1)c(=O)n2C 1857551712 WBTHSHILSDFASZ-UHFFFAOYSA-N 414.420 2.975 0 1 HFAF C[C@H]1CO[C@@H](c2ccc(=N)[nH]c2)CN1C[C@@H]1C[C@@H]1CNC(=O)c1cc2ccccc2[nH]1 1857556896 QKMCUEOKZNEZFG-TUXJCPBXSA-N 419.529 2.803 0 1 HFAF O=S(=O)(C1CC1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 1857586631 NEKKUNGIOQTOBQ-UHFFFAOYSA-N 415.494 2.540 0 1 HFAF CCC(=O)CC[C@H](O)C=C[C@@H]1[C@H](OC(C)=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)OC 2356805418 VIGLUEOSPLBVCN-LILSUDLASA-N 424.534 2.881 0 1 HFAF C[C@H]1COc2c(N3C[C@H](CNC4CC4)[C@@H](C)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 3817239 KEZUTTDGOMZXLC-AVGNSLFASA-N 415.465 2.617 0 1 HFAF COc1ccc(N2C(=O)CC[C@H](C(=O)NCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 4757181 JPOALKJLBLRIIU-RBBKRZOGSA-N 413.493 2.996 0 1 HFAF C[C@H](O[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755977 LQWNYMDUNAIMSA-BEVDRBHNSA-N 411.454 2.516 0 1 HFAF CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1 34776323 IEHSRERHOYOHOA-HNNXBMFYSA-N 400.499 2.706 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@@]2(CCc4ccccc4C2)C[C@@]3(O)[C@@H]1C5 36286764 XNYCDEFYMIFVLX-MBAUQFBBSA-N 417.505 2.530 0 1 HFAF COc1cccc(OC(=O)c2cc(O)cc(O)c2)c1OC(=O)c1cc(O)cc(O)c1 49073275 ZHXZVDRYAIHERU-UHFFFAOYSA-N 412.350 2.956 0 1 HFAF CCOC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3C)C1 82196307 XKPKPILGJNWKMZ-UHFFFAOYSA-N 422.485 2.547 0 1 HFAF CCCn1c(=O)c2nc([C@H]3CC[C@H](C(=O)N(CC)CC)CC3)[nH]c2n(CCC)c1=O 101063598 DFWSKEPZCPSDHM-IYBDPMFKSA-N 417.554 2.849 0 1 HFAF COCC1=Nc2ncnn2[C@H](c2cc(Br)ccc2OC)/C1=C(/O)OC 103538657 HHNLIMXJJYCQNC-JNINTMOKSA-N 409.240 2.787 0 1 HFAF Cc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4c(n3)CCC4)nn(C)c2=O)n(C)n1 221926285 DGIWOPZLHUDVKZ-AEFFLSMTSA-N 420.517 2.501 0 1 HFAF C[C@@H](NC(=O)OC(C)(C)C)c1nc2nc(O)nc(O)c2cc1CCCC1OCCO1 587552641 BDILKZHZVZGZMM-LLVKDONJSA-N 420.466 2.717 0 1 HFAF O=C([C@H]1CN2CCC[C@H]2CO1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658418 PUUWLXFTUYJUMK-IFXJQAMLSA-N 411.408 2.845 0 1 HFAF O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC2(CC1)OCCc1sccc12 1857656468 NYZCQFJQIOBTJY-UHFFFAOYSA-N 407.513 2.772 0 1 HFAF CC(=O)OCC(C)=CCC[C@@]12O[C@@H](CCC(C)=CCO)[C@@](C)(CC[C@@H]1O)OC2=O 2356472008 IHQAYDFBMPISCI-SEIRJHJZSA-N 410.507 2.589 0 1 HFAF CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21 2356836931 LFDGVXMYDNOXFJ-BJRUYRIISA-N 412.523 2.697 0 1 HFAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@@H]3CCC[C@@H]4CC(C(=O)O)=C(C1)[C@@]342 2356853374 RGAREFSRENSGTO-GSDVBJRWSA-N 400.567 2.670 0 1 HFAF COC(=O)[C@H]1CN(Cc2ccccc2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 96020387 QZJUESAOKFDAJG-LJQANCHMSA-N 422.934 2.529 0 3 HFAF O=C(OCN1C(=O)C2=C([C@@H]3CC[C@H]2C3)S1(=O)=O)c1c(Cl)cccc1Cl 604916 AAEYGVNCMBCJDC-DTWKUNHWSA-N 402.255 2.964 0 1 HFAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NC2CCCC2)C[C@@H]1C 2459340 XPVPPLCKIGLIAP-JTQLQIEISA-N 401.326 2.968 0 1 HFAF Cc1cc(O)cc(C)c1C[C@@](C)(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1 13735476 HNFYQADDOMSAPD-HOYKHHGWSA-N 411.546 2.523 0 1 HFAF COc1ccc(CC(C)(C)NC[C@@H](O)COc2ccc(S(C)(=O)=O)c(C)c2)cc1 28564650 RVYGRHWGIWNMNK-GOSISDBHSA-N 421.559 2.758 0 1 HFAF O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccc(O)cc2)c1)S(=O)(=O)O 40915445 BACQEWXQGHYYEU-MRXNPFEDSA-N 402.361 2.899 0 1 HFAF CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(O)cc3)c(C(N)=O)c1N2 45348589 CTXNENCIDQVSFG-UHFFFAOYSA-N 407.474 2.595 0 1 HFAF COc1c(OC)c(O)c2c(=O)c(OC)c(-c3ccc(O)c(C=O)c3)oc2c1OC 66263813 FLFGDFZKCKEVOP-UHFFFAOYSA-N 402.355 2.718 0 1 HFAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)N3CCNCC3)cc2)co1 82069811 OHWLVAXHKCRWDZ-UHFFFAOYSA-N 404.470 2.625 0 1 HFAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCCC(C)C)c2cc1OC 82130369 ISLBRFKVTCWWHM-CQSZACIVSA-N 401.511 2.807 0 1 HFAF COc1cnccc1COc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 84733182 VMXRUYMZWIICAB-UHFFFAOYSA-N 401.467 2.516 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CCCCC2)[C@@H](C(=O)N(C)C)[C@@H]1CO 95880705 CXYWWEHVWBDGCF-XSBXJOOMSA-N 413.562 2.514 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N[C@@H](C)c3ccccc3)[C@H]2N1CC 100142760 ZMVMPHHWVOTKTD-OXXDOFHNSA-N 421.541 2.742 0 1 HFAF O=C1NN=C(c2ccc3nc(-c4ccc(CN5CCOCC5)cc4)oc3c2)[C@H]2C[C@H]12 168968355 FROSMLBIOBZTDT-ROUUACIJSA-N 402.454 2.797 0 1 HFAF Cc1c(Cc2ccccc2[C@@H](O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O 205445599 HDVBEDMMBCIRJM-QHCPKHFHSA-N 404.466 2.840 0 1 HFAF Cc1nnc2c(NC3CCN(C)CC3)cc(-c3ccnn3Cc3ccccc3)nn12 213518491 LCNZQLRJGYPEEY-UHFFFAOYSA-N 402.506 2.851 0 1 HFAF C[C@]1(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575537 FIVPXAGLKOCVIZ-NZQKXSOJSA-O 417.397 2.827 0 1 HFAF CCOC(=O)[C@](C)(OC(C)=O)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592234 FZZXZBBURGKVTI-HSQYWUDLSA-N 414.410 2.997 0 1 HFAF CN(Cc1ccccc1)C(=O)c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12 653670674 ZZMZTLVBNWASSM-UHFFFAOYSA-N 416.437 2.733 0 1 HFAF CCOC(=O)c1cc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)[nH]n1 963171761 KCHHRAITCDNNBR-JSGCOSHPSA-N 417.771 2.947 0 1 HFAF CC1(C)CCc2cc(CC3=C(c4ccc(O)cc4)[C@](O)(C(=O)O)OC3=O)ccc2O1 2356470085 MVHXVQPFCOSYOK-HSZRJFAPSA-N 410.422 2.822 0 1 HFAF COc1cc(OC)cc(C(=O)Nc2n[nH]c3c2CN(c2cccnc2C(C)=O)C3)c1 53229097 IVTDQJJDBQRCOF-UHFFFAOYSA-N 407.430 2.797 0 1 HFAF COc1ccccc1CCNC(=O)c1cnc(N2CCOCC2)nc1-c1ccco1 82143004 QRVCRTPXNPTAIT-UHFFFAOYSA-N 408.458 2.554 0 1 HFAF COCCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205686 HHWMCICNKFGFRD-IAGOWNOFSA-N 410.474 2.924 0 1 HFAF CN1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95879521 BMSGKUPVTHTVMZ-RLBLXZPPSA-N 415.493 2.747 0 1 HFAF CNS(=O)(=O)c1ccc(Oc2cc(OC(C)C)cc(-c3nccc(=O)[nH]3)c2)cc1 96273772 RTBMBBCTVRBGOW-UHFFFAOYSA-N 415.471 2.925 0 1 HFAF CN1CCN(CCOc2ccc3oc(-c4cc5cccn5cn4)c/c(=N\O)c3c2)CC1 117374382 LUCQIBWPMZFNLN-LKUDQCMESA-N 419.485 2.664 0 1 HFAF CN(CCO)C(=O)Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12 118242680 WQGWEUYLAOTLQL-MRXNPFEDSA-N 416.432 2.805 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccncc3)nc2n1 139391504 BIXRJWGIAMKCEU-HOTGVXAUSA-N 406.490 2.537 0 1 HFAF Cn1cnc2cc(-c3cc(NC[C@@H](O)CN4CCc5ccccc5C4)n[nH]3)ccc21 220138963 PIGDBEGILVSVGP-LJQANCHMSA-N 402.502 2.795 0 1 HFAF COc1cc(/C=C2\C(=O)OC[C@H]2[C@H](O)c2ccc3c(c2)OCO3)cc(OC)c1OC 238783901 KLWQXAUGGZISMO-DIJWDSRFSA-N 414.410 2.731 0 1 HFAF COc1cc(Cl)cc(C=O)c1OCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587067431 ZSMXQDGCIGWMRT-UHFFFAOYSA-N 423.878 2.867 0 1 HFAF CCCc1c(O)ccc2c1O[C@](CN1C(=O)c3ccccc3C1=O)(C(=O)OC)CC2=O 587476032 OEADWOIOQRQZQX-HSZRJFAPSA-N 423.421 2.518 0 1 HFAF O=C(NCCCn1ccnc1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 621431220 JBUMXMWQIZADFE-UHFFFAOYSA-N 408.483 2.895 0 1 HFAF CCOC(=O)[C@H](C[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21)C(C)=O 962631413 KSNIZDCFCARFSV-FHSNZYRGSA-N 417.380 2.558 0 1 HFAF COC(=O)c1ccc([C@@]2(c3cccnc3OC)NCCc3c(C(=O)O)cccc32)o1 963119236 DCNSMSXVMRZJDC-JOCHJYFZSA-N 408.410 2.606 0 1 HFAF COCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2nccc(C)c21 1772636307 WKZWILRTAVHOOS-FXAWDEMLSA-N 414.550 2.812 0 1 HFAF COc1cc2c(cc1OC)[C@H](NC(=O)CCCC[C@@H]1SC[C@H]3NC(=O)N[C@H]31)CC2 2356551356 BHVCPZVCYWBAQO-DZJHOTPTSA-N 419.547 2.533 0 1 HFAF O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1 4078980 SIITVVHJJFNIDB-INIZCTEOSA-N 406.435 2.736 0 3 HFAF COc1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(c3ccccc3)CC2)cc1 15952250 UJONHVGHRUIQGC-UHFFFAOYSA-N 405.458 2.633 0 3 HFAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCC[C@H]2C=CC=C[C@H]21)C(C)(C)C 26654750 OPZPEVNITPMEEV-UAFMIMERSA-N 419.566 2.905 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1CC[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 26729941 OZZXOUBEEJVMRP-WTCZBGTRSA-N 408.347 2.565 0 1 HFAF COc1ccccc1OC[C@H]1SCCN1C(=O)CSC(=O)c1cccnc1 27561230 CLWDENWROJCNRB-GOSISDBHSA-N 404.513 2.944 0 1 HFAF CNC(=O)c1cc(F)cc(F)c1NC(=O)c1cc(F)nn1-c1ncccc1Cl 29058641 YDPKZLUMXDILKE-UHFFFAOYSA-N 409.755 2.950 0 1 HFAF CCOc1c(N2CCC[C@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 40466566 AOXRLVMOENHRNV-GFCCVEGCSA-N 403.454 2.748 0 1 HFAF C[C@H](Cn1nncc1CCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 95552837 ICTFRAJLVSTQHM-QGZVFWFLSA-N 423.517 2.744 0 1 HFAF COc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)o2)cc1 96923042 OCWCGHUMENDAII-UHFFFAOYSA-N 414.487 2.565 0 1 HFAF CCOC(=O)[C@]1(Br)[C@H](c2ccccc2)NC(=O)N[C@]1(C)Br 105498611 WWJCFUTVXQGRTF-LEWSCRJBSA-N 420.101 2.848 0 1 HFAF COC1CCC2(CC1)Cc1ccc(-c3ncco3)cc1[C@]21N=C(N)N(CCF)C1=O 140451780 PCRZSVZJXIZFIL-UVOAEELBSA-N 412.465 2.795 0 1 HFAF O=C(COc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CCC[C@H]1CO 143355473 OKLFYTBLIURGGP-RNODOKPDSA-N 407.388 2.827 0 1 HFAF C[C@@H]1CCC/C=C\[C@@H]2O[C@H](C[C@@H](O)C/C=C/C=C\[C@@H](O)C/C=C\C=C/C(=O)O1)[C@H]2O 169356692 YWWAYEWLZVNRNN-WEFZJWRPSA-N 418.530 2.903 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nnc(-c2ccc(F)cc2)o1 221666014 PAHVPGBAKFTYHR-JTNHKYCSSA-N 414.397 2.545 0 1 HFAF Cc1noc([C@@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5F)c34)CCO2)n1 224870633 GTPYPGWTKZAMCX-HNNXBMFYSA-N 405.393 2.905 0 1 HFAF O=C(Nc1ccc(-c2csc(=O)[nH]2)cc1S(=O)(=O)NC1CCCC1)C1CC1 299862031 JBEALEADKQIFAP-UHFFFAOYSA-N 407.517 2.673 0 1 HFAF O=S(=O)(NCCc1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc(Cl)nc1 586942862 QVXNPMYWBIQNPD-UHFFFAOYSA-N 406.682 2.834 0 1 HFAF CNS(=O)(=O)c1ccc(CCc2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)cc1 586946554 MAEOQTCAFSUAFY-UHFFFAOYSA-N 407.879 2.696 0 1 HFAF O=C(c1ccc2nc(CCc3ccccc3Cl)[nH]c2c1)N1CCN(CCO)CC1 587057997 AYHQGQNLLRLARE-UHFFFAOYSA-N 412.921 2.752 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(C(F)(Br)Br)[nH]c2c1 587086967 KKHODGIENCHGPF-UHFFFAOYSA-N 415.082 2.683 0 1 HFAF COc1ccc([C@@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1CS(C)(=O)=O 963026808 KPBDJUTZLGFPQH-RCDICMHDSA-N 414.527 2.557 0 1 HFAF CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1 8481289 OZBIOVFZYZEZFZ-GHTZIAJQSA-N 407.514 2.816 0 3 HFAF COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)Nc2ccccc2OC)cc1 101735550 FDZNMAQNQLVDKN-UHFFFAOYSA-N 413.455 2.686 0 3 HFAF N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21 13455239 OSAJXCHDZBNJAK-CWRNSKLLSA-N 408.285 2.990 0 1 HFAF O=c1ccc(=O)n(-c2ccccc2)n1CCCN1CCN(c2cccc(Cl)c2)CC1 13839385 JKAGFPNHDXRGJT-UHFFFAOYSA-N 424.932 2.865 0 1 HFAF O=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1 95894187 JLBUVBJQAYLFSF-VSKRKVRLSA-N 417.440 2.850 0 1 HFAF CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1cccc[n+]1CC 103247356 JEBHWBXIXPMUEF-XUTLUUPISA-N 414.551 2.513 0 1 HFAF COC(=O)c1ccccc1N/C=C1\C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc21 144889378 PYGZKMVEZOSRKH-WJDWOHSUSA-N 415.471 2.565 0 1 HFAF CN1CCCC[C@H](NC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1=O 165963406 FBGZEISNQNYGQB-FQEVSTJZSA-N 406.486 2.975 0 1 HFAF NC[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F 169312428 RCWJJEHGGXFFFW-KBPBESRZSA-N 406.404 2.966 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ncc(C)s3)c(=O)n(C)n2)nc1 221925700 DEHBQYRZYPVUBE-HIFRSBDPSA-N 413.503 2.743 0 1 HFAF COc1ccccc1N1CCN(C[C@H]2COC3(CCN(c4ccccn4)CC3)O2)CC1 299831668 FHQARSACZPJNBL-FQEVSTJZSA-N 424.545 2.624 0 1 HFAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(C[C@H]3COCCO3)[nH]c2c1 586908923 CURCUTGQVMXFMU-LBPRGKRZSA-N 407.879 2.975 0 1 HFAF COC(=O)c1cc(Cl)c2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc2c1 586931801 KNRYPJOAKGYQKE-UHFFFAOYSA-N 423.878 2.832 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@]13N[C@H](C)Cc1cc(Br)c(F)cc13)N2C 587765719 DUHXYXLABPXRGY-RVDZOUCYSA-N 411.315 2.973 0 1 HFAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2cnc3ccc(Cl)nn23)N1 962635840 KNTLWGKPLFRKFU-IAQYHMDHSA-N 412.755 2.970 0 1 HFAF Cc1cc(C)cc(Oc2nccc(-c3c(C)nnn3C3CCN(C(=N)N)CC3)n2)c1 1857595183 JJUOVQCHCRJOJP-UHFFFAOYSA-N 406.494 2.983 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 767919 YANMBDZEPNMJMS-QFUCXCTJSA-N 407.470 2.572 0 1 HFAF Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCC3 6717803 GPJLXZYUPFLUAV-UHFFFAOYSA-N 406.438 2.618 0 1 HFAF Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1ccoc1)C2 12026527 GYPUNMNYOVCRQV-UHFFFAOYSA-N 419.437 2.840 0 1 HFAF Cc1cccc2cc(CNCCCN3CCCC3=O)c(N3CCN4CCC[C@@H]4C3)nc12 12130112 AUAMICBMCFAYQR-JOCHJYFZSA-N 421.589 2.930 0 1 HFAF O=C(C[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 13739769 KPMYRXGASZVFJC-CQSZACIVSA-N 414.259 2.968 0 1 HFAF COc1cc(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)cc(OC)c1O 14616662 DOUSAHOSFHEMPA-UHFFFAOYSA-N 420.370 2.620 0 1 HFAF biogenic Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCOCC1 35951611 KCRUDDASSAEKRZ-ZNLUXHQJSA-N 420.575 2.961 0 1 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)[C@@H]1C[C@H]1c1ccccc1 40952257 VPOAOMZJBPMBQS-VQTJNVASSA-N 404.514 2.886 0 1 HFAF O=C(O)CC(=O)N1CCN(c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)C(=O)C1 72113336 SCWPUNLORUXREQ-UHFFFAOYSA-N 412.486 2.510 0 1 HFAF O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccnc1)C3 73197943 YANXHZXVCKVHPB-UHFFFAOYSA-N 421.888 2.935 0 1 HFAF Cc1nc2c(nc1-c1cc3nc(N4CCCC4)cc(NCC(C)(C)O)n3n1)CCCO2 118904798 FRKZNVHJADFQAX-UHFFFAOYSA-N 423.521 2.603 0 1 HFAF CC[C@H]1O[C@]2(C)[C@@H](O)[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2O 135762228 ZPRKRBDMVCYLBR-ZICRQVOCSA-N 418.486 2.529 0 1 HFAF Cc1nc2cccnc2n2c(-c3cc(O[C@H]4COCC[C@H]4O)ccc3Cl)nnc12 145737686 BAZNAGLQESOABE-SJORKVTESA-N 411.849 2.830 0 1 HFAF O=C(O)CCCNC(=O)c1ncc2cc(NC(=O)c3ccc(F)cc3)ccc2c1O 146761927 PYAQKOCTUZPLMB-UHFFFAOYSA-N 411.389 2.926 0 1 HFAF CC(=O)N1CCC(C(=O)Nc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167466785 UXCVPAKPWAXOTI-UHFFFAOYSA-N 407.474 2.826 0 1 HFAF Cc1ccc(CNc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1F 205024906 PAUVCJBMMLKGOJ-APSNUPSMSA-N 421.436 2.544 0 1 HFAF CON(C)C(=O)[C@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C 253640392 LRUKRYSFUMBIKG-QXSJWSMHSA-N 414.287 2.877 0 1 HFAF COc1cccc(Nc2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2Cl)c1 299832784 SZCPACOEGKZBHF-UHFFFAOYSA-N 411.915 2.718 0 1 HFAF O=C1Nc2ccc(F)cc2[C@]12c1c(O)nc(O)nc1Nc1[nH]nc(-c3ccccc3)c12 299865921 OIHGUIDQIKWHGP-NRFANRHFSA-N 416.372 2.761 0 1 HFAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c[nH]c(=N)[nH]c-3n2)C[C@H](C)O1 586969557 MILBALKERABGSE-RYUDHWBXSA-N 422.518 2.566 0 1 HFAF NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(I)cc3[nH]2)c1 587142049 KHDUKPPWKSQSIG-UHFFFAOYSA-N 417.203 2.621 0 1 HFAF CC12CN3CCN(C1)CC(C)(C3)C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589067 NHGYEHNTPMHJPA-GCYRPYEUSA-N 406.482 2.750 0 1 HFAF CCOC(=O)[C@@H](Sc1ncnc2c1nnn2Cc1ccccc1Cl)C(C)=O 957848314 HXMYIODDDLKXNV-AWEZNQCLSA-N 405.867 2.536 0 1 HFAF COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CC(=O)c2cc(F)ccc2F)C1=O 3336161 SRKCHPXMQWTTBP-OAQYLSRUSA-N 400.381 2.940 0 3 HFAF CCOc1cccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NC[C@H](O)CO)c1 773867 KQYDQFQHQYFFBI-INIZCTEOSA-N 400.406 2.629 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN1CCCC1=O 4050546 CKFLXKNXCGNXBN-GGAORHGYSA-N 421.497 2.916 0 1 HFAF O=Nc1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@@H](OC(=O)NCc3ccccc3)CO[C@H]12 45284307 JOJCTYUZYGOZAD-FCGDIQPGSA-N 412.398 2.703 0 1 HFAF CC(=O)N(C)CCNc1cc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12 45298481 OVFCNJTZFINERB-UHFFFAOYSA-N 410.449 2.900 0 1 HFAF COc1ccc([C@H]2SCC(=O)N2NC(=O)CSc2nc3ccccc3[nH]2)cc1 49116023 JVZTWRFUCMBFMR-GOSISDBHSA-N 414.512 2.969 0 1 HFAF CS(=O)(=O)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72185883 GRCGIZYVAIINKY-KRWDZBQOSA-N 414.453 2.598 0 1 HFAF CCC(=O)N1CC2(C1)CN(Cc1ccccn1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95796182 KSDFNVCBPDBUNT-HXUWFJFHSA-N 420.513 2.611 0 1 HFAF O=C1CN(Cc2ccc(F)cc2)C[C@H]2[C@H](c3ccc(Br)cc3)[C@@H](CO)N12 95866998 HBIHNORSJXROMV-NSHGMRRFSA-N 419.294 2.759 0 1 HFAF O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1 95894324 RGFKRLBPNNQSNH-FSSWDIPSSA-N 405.498 2.978 0 1 HFAF CN1[C@H]2CC(NC(=O)c3nn(C)c4ccccc34)C[C@H]1CN(Cc1ccccc1)C2 101247200 WXIHABAOYWVVAM-PMACEKPBSA-N 403.530 2.650 0 1 HFAF COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)c1 101721936 DHBUZWRPXPCOIB-NFAWXSAZSA-N 403.431 2.568 0 1 HFAF CS(=O)(=O)c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@@H]4CC(=O)O)cc1 114898408 GDDKZNUZSGYWPK-LJQANCHMSA-N 414.483 2.812 0 1 HFAF CCN(CCc1noc(-c2ccc(F)cn2)n1)C(=O)c1cc(C)ccc1-n1nccn1 142925801 AJUIDXGPKBVVMP-UHFFFAOYSA-N 421.436 2.865 0 1 HFAF O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2cc(C(F)(F)F)ncn2)n1 150259234 BISNTGVXBFUUJV-OAHLLOKOSA-N 418.379 2.594 0 1 HFAF Cc1ccc([C@@H](Nc2c(Nc3cccc([C@H](C)O)c3O)c(=O)c2=O)C2(C)COC2)o1 207335451 QIVRDQOBLZBYIE-LAJNKCICSA-N 412.442 2.876 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cc(OC)c(=O)n(C)c2)nc1 209432374 JZPNNIKNCZIPNU-WBVHZDCISA-N 408.458 2.745 0 1 HFAF O=C(c1ccc(-c2cnc3ccccc3c2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 218682256 SPAWONGCLNYYTM-UHFFFAOYSA-N 401.466 2.711 0 1 HFAF Oc1nc(=Cc2ccc(OCc3ccccc3)cn2)c(O)nc1=Cc1ccc(F)cc1 254143371 HQPQWCNQDIUAPF-UHFFFAOYSA-N 415.424 2.659 0 1 HFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H](C)O)cc1 586937104 KNPVRZYNGATHKC-JDNHERCYSA-N 413.858 2.764 0 1 HFAF COc1cc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)ccn1 1857549280 DFIYMAHEPMDLLK-UHFFFAOYSA-N 422.514 2.685 0 1 HFAF C[C@H]1CO[C@H](c2ccc(=N)[nH]c2)CN1C[C@@H]1C[C@@H]1CNC(=O)c1cc2ccccc2[nH]1 1857552895 QKMCUEOKZNEZFG-AKYGZRSFSA-N 419.529 2.803 0 1 HFAF CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCC3)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356550083 KTEHDWASEBRFMP-VMOSYGLWSA-N 424.582 2.688 0 1 HFAF O=C(N1CCOCC1)N1Cc2c(-c3noc(C4CC4)n3)ncn2-c2cccc(F)c21 606171 AJTIJRUGVRMRDN-UHFFFAOYSA-N 410.409 2.711 0 1 HFAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cnc4c(N)ncnc43)O1)OC2 5931325 SLENKANPYVXVAP-ODNVZBEZSA-N 415.346 2.904 0 1 HFAF CCOC(=O)c1cc2c(c(CCn3cnc4c3NC=NC[C@@H]4O)c1OC)CCCC2 13861958 CDRWHDFUDSLBOV-SFHVURJKSA-N 412.490 2.677 0 1 HFAF CSCC[C@@H](NC(=O)[C@@H](CSC(C)=O)Cc1ccccc1)C(=O)N1CCCC1 26503835 QYBCUSJCFLSLLK-RTBURBONSA-N 422.616 2.985 0 1 HFAF Nc1cc(C(=O)N2CCSCC2)cn2nc(-c3ccc(Br)o3)nc12 26987183 AOZIOKRQIGVBSF-UHFFFAOYSA-N 408.281 2.523 0 1 HFAF COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=Nn1c(O)nnc1C2 27211766 CASMCTCKFTXBJO-UHFFFAOYSA-N 415.247 2.968 0 1 HFAF NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccc(F)cc1 40395311 ZSIMLEVZUADSMA-UHFFFAOYSA-N 422.464 2.907 0 1 HFAF CN(Cc1nc2cccc(C(=O)NCCCCN)c2[nH]1)[C@H]1CCCc2cccnc21 45259448 LQVUNQPJWCYVCI-IBGZPJMESA-N 406.534 2.936 0 1 HFAF O=C1CCc2ccc(OCCCN3CCN(c4cccc5[nH]c(=O)oc45)CC3)cc2N1 49110688 RZHBTLSHMLRZGG-UHFFFAOYSA-N 422.485 2.597 0 1 HFAF COc1cccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)c1 95797550 ZYPUCDRWDCVNHM-FIXSFTCYSA-N 420.509 2.660 0 1 HFAF CN(C)c1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3n2)cn1 113199037 HVUOBDRMDMHNCI-UHFFFAOYSA-N 416.485 2.780 0 1 HFAF O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)c1ccccc1 169325640 RCYKJOARDMHTPJ-VQTJNVASSA-N 407.445 2.819 0 1 HFAF O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@H]1CCc2ccnn21 204842203 VXXIYUBYYXZZOE-MLDBQTBOSA-N 417.513 2.801 0 1 HFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586939380 NPYXHGIFOWSVBV-CYBMUJFWSA-N 409.471 2.567 0 1 HFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(C)c(F)ccc4[nH]3)cc2)CC1 586957232 SRDLAZNZZILCAF-UHFFFAOYSA-N 416.478 2.530 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(OC)c(F)cc3[nH]2)c1 587229904 DHSBOHVIWXDMNS-UHFFFAOYSA-N 414.437 2.658 0 1 HFAF CC(C)c1nn(C)c2c1[C@](c1c[nH]c(C(=O)NC[C@H]3CCCO3)c1)(C1CC1)NCC2 962917012 KBSSCQFOIWYZCF-UZUQRXQVSA-N 411.550 2.580 0 1 HFAF CCn1c2c(c(=O)n(Cc3ccccc3)c1=O)CN(Cc1ccc(OC)cc1)CC2 1857599369 MKKPNDONGHKUKW-UHFFFAOYSA-N 405.498 2.645 0 1 HFAF CCOc1cnnn1C[C@H]1CN(c2ccc(-c3ccc(CN)cc3)c(F)c2)C(=O)O1 1857763803 MMQGQYWOVGASCH-QGZVFWFLSA-N 411.437 2.967 0 1 HFAF C[C@@H]1CN(Cc2ccccn2)C[C@@]1(F)c1nc(O)c2cnn(C3CCOCC3)c2n1 1857772307 VAEYPNJHYHQGPG-SZNDQCEHSA-N 412.469 2.595 0 1 HFAF O=C1NC(=O)[C@@H](c2cc(Cl)ccc2S(=O)(=O)CCc2ccc(Cl)cc2)N1 28224544 GYNQKTRIQJDTOM-OAHLLOKOSA-N 413.282 2.890 0 1 HFAF CCOC(=O)[C@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccccc1 35049992 DDTUCZGCNFAQDI-LJQANCHMSA-N 410.451 2.990 0 1 HFAF CCS(=O)(=O)Nc1cccc(-c2c(-c3ccc4nccnc4c3)n(C)n(C)c2=O)c1 45352953 XATUEUOSZDGHLZ-UHFFFAOYSA-N 423.498 2.763 0 1 HFAF O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2cccc(F)c21 49032040 GWIYWVOOKZDFBH-INIZCTEOSA-N 402.389 2.970 0 1 HFAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@H]34)cc2)cc1 95795056 OYTAUEGCMGTHPC-XPNTWCBSSA-N 407.514 2.751 0 1 HFAF O=C1CN(Cc2ccccc2)C[C@@H]2[C@H](c3ccc(Br)cc3)[C@H](CO)N12 95795387 ACSAQYGTITWZNF-HBFSDRIKSA-N 401.304 2.620 0 1 HFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CN(C(=O)c5ncco5)C[C@H]4C3)nc21 145090867 IOSGOHFTBLNTCF-HZPDHXFCSA-N 421.501 2.945 0 1 HFAF Cc1ccc(C(=O)[C@@H](C)OC(=O)CCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 169296728 PHFVBFGLQBLXIV-WQNOVTEVSA-N 407.466 2.553 0 1 HFAF Cc1ncc([C@@H](CNC(=O)[C@@H]2CCc3ncsc32)N2CCC(F)(F)CC2)cn1 223942644 OLOYSGAAYHMWMM-GDBMZVCRSA-N 407.490 2.860 0 1 HFAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299876171 FEIIVMGZLGSCFM-JZWVFAODSA-N 421.497 2.914 0 1 HFAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(N)ncc2[nH]1 586934652 COEFVONWSILUBU-CYBMUJFWSA-N 405.549 2.930 0 1 HFAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Cl)cc(Br)c2[nH]1 586939711 RRPCETZPTNGQIZ-ZETCQYMHSA-N 418.704 2.752 0 1 HFAF O=S(=O)(NCCc1nc2cccc(Br)c2[nH]1)c1ccc(Cl)nc1 586942874 ROEDIZCEZQLCFS-UHFFFAOYSA-N 415.700 2.895 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1cc(O)nc(S)n1 587869816 SLZGYBBLOOJFTQ-UHFFFAOYSA-N 411.365 2.640 0 1 HFAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)Nc1nc(-c2ccccc2)cs1 618014682 XJJXRUFOKDLCBP-OHNRDTAOSA-N 407.499 2.957 0 1 HFAF COC(=O)[C@@H]1CCc2ccccc2[C@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963223724 HFXFHNPWWYCBKA-XZOYJPPVSA-N 402.450 2.813 0 1 HFAF N=C1N[C@@](c2cc[n+]([O-])cc2)(c2cccc(-c3cncn3O)c2)c2cccc(F)c21 1772578536 WKOVHMMLYRIXLP-QFIPXVFZSA-N 401.401 2.780 0 1 HFAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccc(F)cc2)on1 1857638636 ARIGEMHJSZEELX-KRWDZBQOSA-N 400.410 2.675 0 1 HFAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@@]1(O)C(C)(C)CCC(=O)[C@]21C 2356406441 WRVBJIVZZAJHJM-AFSGUOIASA-N 418.486 2.787 0 1 HFAF C[C@@H]1CCCC=C[C@H]2O[C@@H](CC=CC=C[C@H](O)CC=CC=CC(=O)O1)C[C@H](O)[C@@H]2O 2356584397 CTOADWSMRKKIPA-AISPIZAYSA-N 418.530 2.903 0 1 HFAF O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc2[nH]c(=O)[nH]c2c1 32910275 VNSYAQGELMOWKW-WFSAKUOBSA-N 403.866 2.916 0 1 HFAF CC[C@@H](C(N)=O)N1C[C@@H](c2cc(Br)cc(Br)c2)CC1=O 34294944 MGULPUMVXJDSMK-CABZTGNLSA-N 404.102 2.791 0 1 HFAF Oc1cccc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1 45245504 IXIVRLBSURAIDT-UHFFFAOYSA-N 408.458 2.782 0 1 HFAF COC(=O)c1[nH]c2ccc(OC)cc2c1[S@@](=O)c1cc(O)c(OC)c(OC)c1 45255199 DNQQNLQKRNQBDL-MUUNZHRXSA-N 405.428 2.853 0 1 HFAF O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1SCCN1S(=O)(=O)c1ccccc1F 66251471 VRTOCFZKAMNZHB-IJLDSOGASA-N 424.563 2.830 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)N(C)C[C@@H]1C 95693529 AADVJQLQUVDEBP-YRNRMSPPSA-N 420.554 2.652 0 1 HFAF CNC[C@@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95845908 XUYFXIIDSZXKSN-GUXCAODWSA-N 417.550 2.645 0 1 HFAF CC1=C(C(=O)NC2CC2)[C@@H](c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1 139370872 BOTGMAUFBZFHHR-INIZCTEOSA-N 411.853 2.869 0 1 HFAF CCOC(=O)[C@@H](CCc1ccccc1)N1C(=O)[C@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C 169360827 AKUCMKAPHCGRFV-OFOKGCAXSA-N 412.530 2.941 0 1 HFAF Nc1cc(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)ncn1 224809335 URWLSPKWSXABSO-UHFFFAOYSA-N 422.445 2.737 0 1 HFAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCN(C5CC5)CC4)ncn3)c2c1 225560296 CHXHARHGJNOLJD-HNNXBMFYSA-N 408.506 2.718 0 1 HFAF O=C(NCCN1CC[C@H](n2c(=O)[nH]c3ccccc32)[C@H](F)C1)c1ccc(F)c(F)c1 299818949 AQTISJBZVLTTCT-AEFFLSMTSA-N 418.419 2.623 0 1 HFAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)cc1 586950483 IDQWUYAIEJAYIC-UHFFFAOYSA-N 422.532 2.630 0 1 HFAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(CO)cc3[nH]2)c1 586951631 RWZSFRUSXIBOFE-UHFFFAOYSA-N 422.304 2.925 0 1 HFAF Oc1nc(S)nc2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc12 587117497 DXAQMTKNTHMDJK-UHFFFAOYSA-N 409.191 2.568 0 1 HFAF CC1=C[C@]2(CC(=O)N1CCC(=O)O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582890 OYQOIFDXNLHZKU-DENIHFKCSA-N 409.394 2.703 0 1 HFAF O=C(O)Cn1cccc1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179393 KLKBNERCYMRCKQ-SWLSCSKDSA-N 402.756 2.933 0 1 HFAF Cc1c(C(=O)N2CC[C@@H](C)C[C@@H]2C(F)(F)F)cnn1-c1nc(O)c2c(n1)CCC2 1857549712 GILSQODPQQPYEP-MEBBXXQBSA-N 409.412 2.968 0 1 HFAF CSCC[C@H](NC(=O)c1cccc(Br)c1)C(=O)SCC(=O)O 1857649658 NRKZPBDKRCPWEU-NSHDSACASA-N 406.323 2.645 0 1 HFAF CC(C)(O)CNC(=O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857752042 BIZFZCYHCIPXTD-OAQYLSRUSA-N 406.486 2.527 0 1 HFAF O=C(NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O)C1CCC1 2356288252 ZEEBOBPVWJWREK-TYPHKJRUSA-N 400.475 2.621 0 1 HFAF O=C(C[C@H](C(=O)N1CCc2ccccc21)n1ccnc1)N1CCc2ccccc2C1 3046922 IHKBKXDYLIOHHT-JOCHJYFZSA-N 400.482 2.989 0 3 HFAF NC(=O)c1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1 589131 YPIODQRZHCEAGF-UHFFFAOYSA-N 408.470 2.545 0 1 HFAF O=C(N[C@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2C1)c1ccncc1 25185013 VZTWCWJRNSOQQT-BLLLJJGKSA-N 402.813 2.604 0 1 HFAF biogenic O=C(NCCN1CCCCC1)c1c(O)[nH]c2cc(Cc3ccc(F)cc3)cnc2c1=O 34630583 GMRBRKNJPWLHBH-UHFFFAOYSA-N 424.476 2.574 0 1 HFAF O=C(C(=O)N1CCN(C(=O)c2cc(F)c(F)cc2F)CC1)c1c[nH]c2ccccc12 45252931 DGZLQVGKXJYULN-UHFFFAOYSA-N 415.371 2.753 0 1 HFAF COc1ccc2nc(C)cc(NC(=O)CN3C[C@@H](CNC4CCCC4)OC3=O)c2c1 72119762 NJYGGALUZKQCKW-QGZVFWFLSA-N 412.490 2.843 0 1 HFAF COCCCNC(=O)[C@@H]1CCCN1c1nc(-c2cccc(NC(C)=O)c2)cs1 82195562 CVGMKAJNHZKFLT-SFHVURJKSA-N 402.520 2.890 0 1 HFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95679873 MGHCISXFIZHWHF-MCFFVMPBSA-N 417.550 2.861 0 1 HFAF O=C(NC1CCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95797626 BCMAPLCSXPMTAF-QZNHQXDQSA-N 409.530 2.877 0 1 HFAF C[C@@H]1C[C@H]1Cn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101077832 VJLZDIQPCILRNR-OLZOCXBDSA-N 409.467 2.924 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ncccc4Br)C[C@@H]32)n1 116825161 AOTIXDWTXAREKJ-ZFWWWQNUSA-N 402.296 2.602 0 1 HFAF O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(COC3CCCC3)ccc1-2 142886635 YJRYAOMRRMQDAV-LJQANCHMSA-N 412.486 2.720 0 1 HFAF NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2Cl)CC1 206941194 VHMVHAGZKRSNDS-CYBMUJFWSA-N 400.836 2.553 0 1 HFAF CC(C)(Oc1cccc2cccnc12)C(=O)NC[C@H](O)CN1CCc2ccccc2C1 220094079 IZEQSILFMCBRBW-NRFANRHFSA-N 419.525 2.928 0 1 HFAF CNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 299823273 UDPMWTICBFDORR-UHFFFAOYSA-N 410.421 2.925 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc3c(cc2[nH]1)OCO3 586945278 FLIQREYUPOGNSA-ZDUSSCGKSA-N 415.471 2.724 0 1 HFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(F)cc(C)cc4[nH]3)cc2)CC1 586957173 QCIWKNXZBNNFHC-UHFFFAOYSA-N 416.478 2.530 0 1 HFAF Nc1nc(Cl)c2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2n1 587064340 QLNBHQOHHIZMAT-UHFFFAOYSA-N 417.256 3.150 0 1 HFAF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587234715 IDYGSNGASCITFV-UONOGXRCSA-N 404.879 2.867 0 1 HFAF CCCc1c(O)ccc2c1O[C@](CCN1CCOCC1)(c1cn(C)nc1C)CC2=O 587476145 POVXGFYWAZOQSI-QHCPKHFHSA-N 413.518 2.970 0 1 HFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CNS(=O)(=O)c1ccsc12 587614315 RTUFUZRLZVTSNO-DNVCBOLYSA-N 415.448 2.603 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2C(c2nccn2C)(c2nccn2C)N1 587755031 NXUHAWMSARHJSO-NSHDSACASA-N 404.287 2.881 0 1 HFAF CC(=O)Nc1ccc(CCc2nc(NCCN)c3c(C)c(C(=O)O)sc3n2)cc1 1772588220 XUGYWEWLXWXJNX-UHFFFAOYSA-N 413.503 2.812 0 1 HFAF O=C(NCc1ncccc1Cl)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1 1857575071 UNTFICNNARKOSE-UHFFFAOYSA-N 423.908 2.570 0 1 HFAF NC(=O)C[C@H]1CCCC[C@@H]1CNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1 1911576441 HYTVWZSYYLWZPR-KURKYZTESA-N 418.538 2.541 0 1 HFAF COc1cc2nc(C3CCC3)n(NC(=O)[C@H]3CCC[C@@H](OC)C3)c(=O)c2cc1OC 1365213 KFNHNXJPPJQSFF-LSDHHAIUSA-N 415.490 2.957 0 3 HFAF Cc1cc(C)c2nc(N3CCC[C@H](C(=O)N4CCC(C(N)=O)CC4)C3)sc2c1 4110704 CFBWPCXTSGUHNR-INIZCTEOSA-N 400.548 2.853 0 3 HFAF CC[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 61855114 BLEAGDQCDRKTLY-IBGZPJMESA-N 424.480 2.863 0 3 HFAF CC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 5663014 QCKOGSHUYPJMAE-NRFANRHFSA-N 411.502 2.904 0 1 HFAF Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(C(F)(F)F)cc2)c1 40933391 VNRFDXWZGVRTLB-QFBILLFUSA-N 407.484 2.501 0 1 HFAF COC(=O)N1C[C@@H](Oc2ccc(F)cc2)C[C@@H]1C(=O)N1CCCN(C2CCC2)CC1 72178748 LDEGTNAWHNANQW-VQTJNVASSA-N 419.497 2.501 0 1 HFAF CCC(=O)c1cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1 72183324 QKCQMQCRKHZUPK-OAQYLSRUSA-N 405.483 2.828 0 1 HFAF CCCCN(CCCC)Cc1cn(C[C@H](O)COC(=O)NCc2ccccc2)nn1 73386512 JUWUBPGAVGFDTC-NRFANRHFSA-N 417.554 2.968 0 1 HFAF C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C[C@@H](C)O1 100850588 AQGWCGQTYUQYLH-NXEZZACHSA-N 417.462 2.915 0 1 HFAF COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(N)c3c(=O)c2OC)cc1N 102780714 KCMVBWJPCGQXAP-UHFFFAOYSA-N 402.403 2.667 0 1 HFAF CNC(=O)Cc1csc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)n1 218631119 ILFMGNOTWJSPQG-UHFFFAOYSA-N 417.510 2.630 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cc(C#N)c(=O)n(C)c2C)nc1 222634157 GVYXNWSRXWVSAE-APWZRJJASA-N 417.469 2.917 0 1 HFAF CC[C@@H](NC1=N[S@](=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccccc1 261159209 QMTVQFUSOXHPSA-HOLBHBGLSA-N 413.503 2.636 0 1 HFAF COC(=O)c1cc(Cl)c2[nH]c(-c3sc(NS(C)(=O)=O)nc3C)nc2c1 586951756 YJRMXLLENBABLY-UHFFFAOYSA-N 400.869 2.806 0 1 HFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)cccc2[nH]1 587180667 WIFJYAMXKLXKOS-UHFFFAOYSA-N 402.579 2.920 0 1 HFAF Fc1ccc(I)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 587182392 JHUORAFJXMRGEN-UHFFFAOYSA-N 406.162 2.949 0 1 HFAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cnn(C)c1 587622772 GTYAOASMZUNATR-UHFFFAOYSA-N 402.208 2.558 0 1 HFAF C[C@H](O)c1ccnn1-c1nnc(N2CCC(C(=O)N[C@@H]3CCCC[C@H]3C)CC2)s1 1857605538 HTOMCFFSHIGVOM-IJEWVQPXSA-N 418.567 2.688 0 1 HFAF CC(C)(C)OC(=O)N1CCC2(CC1)NC(=N)NC(=N)N2Cc1cccc(Cl)c1 1857628901 CJFZLLJGAACQSQ-UHFFFAOYSA-N 406.918 2.932 0 1 HFAF CC(=O)N1CCc2c(c(-c3ccc(CO)c4ccncc34)nn2C2CCOCC2)C1 1857644650 UHNWSNQEYDVJCQ-UHFFFAOYSA-N 406.486 2.847 0 1 HFAF CN1O[C@@](C)(CC(=O)NCc2nccs2)N=C1c1cccc(Br)c1 206057047 IGFAXTOPSAXVCO-INIZCTEOSA-N 409.309 2.952 0 3 HFAF CCOC(=O)Cn1nnc2cc(Nc3nc4ccccc4nc3C(=O)OCC)ccc21 1658653 AODCDQCFSSOWRS-UHFFFAOYSA-N 420.429 2.858 0 1 HFAF Nc1c(C(=O)NC[C@H]2CCCO2)sc2ccc(S(=O)(=O)N3CCCCC3)cc12 3048578 GLGUKYJBTJQAIF-CYBMUJFWSA-N 423.560 2.567 0 1 HFAF CC(C)CCC[C@H](C)CCOc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 40954527 WHQLUYYDOZYPJB-HNNXBMFYSA-O 424.391 2.887 0 1 HFAF COc1cc(-c2nc(N3CCOCC3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82167021 ABDCQFWVMDEUQH-UHFFFAOYSA-N 412.446 2.969 0 1 HFAF CC(C)C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82208407 ROOJTLSASZDNMQ-UFYCRDLUSA-N 420.550 2.983 0 1 HFAF CC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)OC(C)(C)C)[C@@H](C)CN(C)C2=O 95662898 CMAVZXZZJOTZMZ-GUYCJALGSA-N 405.495 2.981 0 1 HFAF C[C@@H]1Cc2ccccc2N1C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 136933187 FALYIDUHLHVLSL-DNVCBOLYSA-N 402.498 2.901 0 1 HFAF O=S(=O)(Nc1ccccc1-c1nc2cnncc2[nH]1)c1ccc2c(c1)OCCO2 586949836 CBSCXUDNZYUFNJ-UHFFFAOYSA-N 409.427 2.592 0 1 HFAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cs1 587020064 FFJHMADDUVLYLW-UHFFFAOYSA-N 409.493 2.605 0 1 HFAF CCOC(=O)CNc1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587570934 JXCFHMFWIJYWIR-WIYYLYMNSA-N 421.409 2.860 0 1 HFAF O=C(O)[C@H]1C(c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@@H]1C(=O)O 587971124 UFEGZGAUNGIKDT-YUMQZZPRSA-N 409.114 2.723 0 1 HFAF C[C@H](O)CN1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1 653681031 HMPVZSQFMQBWOO-YQNCKWHISA-N 417.460 2.626 0 1 HFAF Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccccc2)n1 653688525 IOLQWWQWOFCGIH-WGSAOQKQSA-N 420.517 2.772 0 1 HFAF COC[C@@]1(c2ccc(O)cc2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151169 RQSDAECTQJDMTH-FOIQADDNSA-N 420.487 2.985 0 1 HFAF Cc1nc[nH]c1/C=c1\nc(O)/c(=C/c2cccc(Oc3ccc(F)cc3)c2)nc1O 1911576734 HAYNZPIYVUQOQH-PZRYXVKFSA-N 404.401 2.508 0 1 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cccc3ccccc23)C1 61898386 WEJBPXODEQQQHS-OAQYLSRUSA-N 402.516 2.938 0 3 HFAF C[C@@H](c1ccccc1)N1C(=O)C[C@@]2(C(=O)N(CC(=O)O)c3ccc(Cl)cc32)C1=O 14976615 KCCHKYLQIKGUPB-LAJNKCICSA-N 412.829 2.529 0 1 HFAF CC(C)C[C@H](CSCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 28113247 LXYXQXDMKVINST-MSOLQXFVSA-N 421.563 2.537 0 1 HFAF Cc1cc(C)c(C2=NO[C@H](Cn3cnc4c(N5CCOCC5)ncnc43)C2)c(C)c1 49016958 WGVBOYZCHSPNRA-KRWDZBQOSA-N 406.490 2.781 0 1 HFAF CN(C(=O)[C@H](N)Cc1ccccc1)[C@@H](CCCN)C(=O)Nc1ccc2ccccc2c1 60300918 WTQHFOVGYYYXQG-PKTZIBPZSA-N 418.541 2.914 0 1 HFAF biogenic COc1ccc([C@H]2[C@@H]3Cc4cc(OC)c(OC)cc4C3=NN2C(N)=S)cc1OC 72181898 FDXCBZIOKCKLEP-VLIAUNLRSA-N 413.499 2.898 0 1 HFAF O=C(CC(=O)c1cc(C(=O)CC(=O)c2cccnc2)c(O)cc1O)c1cccnc1 96929553 RBTJAONORQZGAG-UHFFFAOYSA-N 404.378 2.799 0 1 HFAF NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@@H](CCC(F)(F)F)C21COC1 149320141 SIJQFJDBAGZTQE-LPHOPBHVSA-N 420.391 2.804 0 1 HFAF CNc1nc(Nc2cc(F)c(N3CCOCC3=O)cc2OC)ncc1C(F)(F)F 205903390 QXVMXBPPRRXMMZ-UHFFFAOYSA-N 415.347 2.792 0 1 HFAF CON(C)C(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C 253640390 LRUKRYSFUMBIKG-FPCVCCKLSA-N 414.287 2.877 0 1 HFAF COC(=O)[C@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C)c3)c2cn1)C(F)(F)F 261184472 WYKLHPLHMITGIE-AWEZNQCLSA-N 408.340 2.554 0 1 HFAF COCC(=O)NCCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C 299827395 GKKDWSKZKDTWPA-UHFFFAOYSA-N 417.547 2.681 0 1 HFAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(C)C 586932226 CJLOUSYBJHPOHF-INIZCTEOSA-N 401.554 2.773 0 1 HFAF CNc1nc(Cl)ncc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962621509 AADYAQDZXIUIIY-CABZTGNLSA-N 402.760 2.759 0 1 HFAF COC[C@]1(c2ccc(O)cc2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963151173 RQSDAECTQJDMTH-YWZLYKJASA-N 420.487 2.985 0 1 HFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)/C=C/c2ccccc2)[C@H]1NC(C)=O 1857768921 SRVBSVFGLDPDNN-NHUMETPLSA-N 414.502 2.678 0 1 HFAF CC(=O)OC[C@]12CCC[C@]3(C)C(=O)O[C@H](C[C@H](C)[C@]14CC[C@]1(COC(=O)C1)O4)[C@H]32 2356504721 CDZQQSWVKUGOFL-BGCFPPEJSA-N 406.475 2.542 0 1 HFAF C[C@@H]1CCCC=CC=C[C@H](O)C[C@H](O)[C@H](O)C=CC=C[C@H](O)CC=CC=CC(=O)O1 2356716483 NRAXHZVAYZPXKQ-ZQGJOIPISA-N 418.530 2.663 0 1 HFAF O=C(O)/C=C/C=C/CC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 28476004 MAQFEDZPQHMJND-IAWJOZNLSA-N 422.905 2.971 0 1 HFAF CNC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@]3(C)C[C@@H](c4ccoc4)OC[C@H]3C(=O)C[C@]21C 40567048 ATCVFCAYHXMHAD-LLVMJEKVSA-N 417.502 2.699 0 1 HFAF CC(=O)N1CCC[C@]1(Cc1cccc(S(C)(=O)=O)c1)C(=O)OCc1ccccc1 49069248 HJCRYMYFOUCOGQ-QFIPXVFZSA-N 415.511 2.757 0 1 HFAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1ccncc1)[C@@H]1CCCC[C@H]1N2 82205746 ATZDQQBFDBQIAO-RTBURBONSA-N 419.485 2.680 0 1 HFAF O=C1N=C2[C@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2ccccc2C(F)(F)F)N1 95585582 GFRNAZBSDIYTIO-ZJUUUORDSA-N 411.321 2.505 0 1 HFAF Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]2C[C@@H]2c2cccc(Cl)c2)c1 95589938 SLFXGXAWJWFFCO-DBOLQNLKSA-N 400.954 2.918 0 1 HFAF Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)cc12 96283382 UYUARKZGQUFSSK-UHFFFAOYSA-N 420.517 2.918 0 1 HFAF CCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1 96908212 HVJWDKVKNDHCQO-UHFFFAOYSA-N 407.434 2.722 0 1 HFAF COC1CCC2(CC1)Oc1ccc(-c3cccc(C#N)c3)cc1[C@@]21N=C(N)N(C)C1=O 141596679 FJNLREUKOCHQPM-WQMGSUCASA-N 416.481 2.927 0 1 HFAF Cc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nn1C 169707933 DPOMWUUUIOEOTM-UHFFFAOYSA-N 403.446 2.932 0 1 HFAF CC(C)C[C@@H]1COCCN1Cc1ccc2c(-c3cnn(C)c3)cc(C(N)=O)nc2c1 205640083 BRKGAZHLBSKZJN-GOSISDBHSA-N 407.518 2.981 0 1 HFAF C[C@H](O)[C@@H]1CN(C(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CCO1 224778269 LLTROHHXXKETDB-QKKBWIMNSA-N 422.460 2.754 0 1 HFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@H]4C)c3c2F)C1 253635613 XPYFMRJMSWBCNG-BFQNTYOBSA-N 405.445 2.995 0 1 HFAF CCOC(=O)[C@@H]1[C@H](c2ccccc2)C[C@H]2[C@H](NC(=O)/C=C/c3ccccc3)C(=O)N21 299848169 HDXGAYBGCZWOMV-ZKYLVPSHSA-N 404.466 2.515 0 1 HFAF Cc1cc(C)nc(OC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2cccc(F)c2-n2nccn2)n1 473171407 VEZSTDJKOXFWOC-GPMSIDNRSA-N 422.464 2.885 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(O)c3[nH]2)C(C)C)cc1 586935344 FFGAKNQQMFLDRU-GOSISDBHSA-N 416.503 2.580 0 1 HFAF CCOC(=O)c1cnn(-c2ccc(-c3nc4nc(N)ncc4[nH]3)cc2)c1C(F)(F)F 587115301 RWLRFGQOFMHHHL-UHFFFAOYSA-N 417.351 2.983 0 1 HFAF C[C@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cc[nH]n4)cc3n2)C[C@@H](C)O1 1772621857 CCDCSUFMDNCKDI-BETUJISGSA-N 400.508 2.532 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)nc(CN3CCOC3=O)c12 1772655008 WXSZSAUHYPBEND-GFCCVEGCSA-N 410.434 2.801 0 1 HFAF CS(=O)(=O)c1n[nH]c(-c2cccc(N3CCc4cccc(Cl)c4C3=O)c2)n1 1857637668 SIOSPZBDKBUIGW-UHFFFAOYSA-N 402.863 2.732 0 1 HFAF C[C@H](CCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356558341 WDFCEBWMCPQIFZ-LTSQPVHESA-N 404.544 2.985 0 1 HFAF CCCNC(=O)c1cc([C@H]2CCCN(C(=O)c3cc(C(C)(C)C)nn3C)C2)on1 61908990 DCULOKSAFQVWIL-AWEZNQCLSA-N 401.511 2.865 0 3 HFAF O=C(NCc1cccnc1)c1cc([C@H]2CCCN(C(=O)c3cccc(O)c3)C2)on1 61926186 ZPSHUHVAROHABZ-KRWDZBQOSA-N 406.442 2.725 0 3 HFAF COc1ccc2c(c1OC)C(=O)O/C2=C\c1c(CCN(C)C)cc2c(c1O)OCO2 1591396 JUQYFQUYIWWESV-YBEGLDIGSA-N 413.426 2.911 0 1 HFAF CC[C@@H](C)[C@H](NC(=O)C1CCC(C)CC1)C(=O)N[C@@H](CCSC)C(=O)OC 4873047 IGJYQBVVOMWCIQ-BHIOZNAESA-N 400.585 2.755 0 1 HFAF OCCn1nnc(-c2ccc(OCc3ccccc3I)cc2)n1 13744470 VXOGKTBRLMWOFZ-UHFFFAOYSA-N 422.226 2.516 0 1 HFAF COc1cccc(CNC(=O)CNC(=O)c2csc(-c3ccccc3)n2)c1OC 82071885 JWTHYTPRSZMYSW-UHFFFAOYSA-N 411.483 2.874 0 1 HFAF CN(C)CCCN(Cc1cccc2ccccc12)c1cc(N2CCOCC2)[nH]c(=O)n1 95554734 PFMKGJLXDFSFEP-UHFFFAOYSA-N 421.545 2.718 0 1 HFAF CNc1nc(C2CC2)c(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)s1 95605012 GAFYDJGFHJBXQQ-UHFFFAOYSA-N 402.505 2.910 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688465 KXQBGTLFJGTYSJ-JXXFODFXSA-N 420.554 2.654 0 1 HFAF COC(=O)CCCC(=O)O[C@@H]1/C=C/C(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]21 169354628 SGLITNALIKSZOM-QHTLITKCSA-N 408.491 2.857 0 1 HFAF COc1ccccc1N1CCN(CCCNC(=O)c2cc3cc(O)ccc3[nH]2)CC1 205634701 GVRSOZBKXDJGAJ-UHFFFAOYSA-N 408.502 2.824 0 1 HFAF CC(C)CC(=O)N[C@@H]1CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 2356301997 JNTPWXHTIYAFBP-QFBILLFUSA-N 423.504 2.761 0 1 HFAF COC[C@@H]1OC[C@]2(C)[C@H](CC[C@]3(C)[C@H](CC(=O)NCc4ccco4)[C@H](O)CC[C@@H]32)O1 2356313089 POVQNFUCDHPURN-BHZCRBCESA-N 421.534 2.867 0 1 HFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1 61927733 UPWYINWQHNLERM-KRWDZBQOSA-N 420.453 2.804 0 3 HFAF COc1ccc(OC)c(CN2C(=O)CC[C@]2(C)c2nnnn2Cc2ccccc2)c1 95602310 IZYZEIROXUHKEF-JOCHJYFZSA-N 407.474 2.776 0 3 HFAF Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1S(=O)(=O)N1CCOCC1 1323952 CUOHDAHPKFZSIQ-UHFFFAOYSA-N 421.949 2.564 0 1 HFAF CCCCN1CN2C(=O)[C@H](C(=O)OCC)C(=O)c3sc4nc(SC)nc1c4c32 6041128 UNLJEZANVBQVQL-SNVBAGLBSA-N 420.516 2.699 0 1 HFAF COc1ccc2nc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)sc2c1 35901846 JYSNFIHHPUIVPU-CQSZACIVSA-N 423.494 2.861 0 1 HFAF Cc1cccc(C)c1NC(=O)[C@H](C)NCCCNC(=O)C1=CC(C)(C)NC1(C)C 40466872 XRCGWFYMCSLKQC-KRWDZBQOSA-N 400.567 2.813 0 1 HFAF CC(C)CCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1 45372500 NQKZULPLCCHBGD-IYXIZZNPSA-N 422.525 2.913 0 1 HFAF CCOCCn1nc(CC)c2nc(N3CCN[C@H](C)C3)nc(Nc3cc(C)ccn3)c21 49088965 DYPDWDBQCMHXIP-MRXNPFEDSA-N 424.553 2.670 0 1 HFAF COC1=C(c2cccc(F)c2)C(=O)O[C@@H]1[C@@H](O)c1ccc(N2CCOCC2)c(F)c1 95594496 ZZRYEVFXQBBSJU-PZJWPPBQSA-N 417.408 2.818 0 1 HFAF COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(NC(C)=O)N(C)C1=O 141933236 LJKLWLCNANKZDV-LRARRHDQSA-N 419.525 2.739 0 1 HFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1 146030034 LYADGAGFYYXXIO-ZWKOTPCHSA-N 421.530 2.858 0 1 HFAF CCn1c(NC(=O)c2ccc3nc4n(c3c2)CCCNC4=O)nc2ccc(Cl)nc21 148455489 HGWRPHQJLMJBQA-UHFFFAOYSA-N 423.864 2.840 0 1 HFAF Nc1ccc(CCCCc2nnc(NC(=O)[C@H](O)c3cccc(Cl)c3)s2)nn1 169698310 HOLXBQFNWZHHQP-MRXNPFEDSA-N 418.910 2.801 0 1 HFAF COc1ccc(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)c(Cl)c1 218655144 BDRSMBBEDKDLAN-UHFFFAOYSA-N 414.889 2.825 0 1 HFAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)c(C)c1 226087548 CWHLNKKSMBPWPJ-XBHMSOGKSA-N 420.391 2.984 0 1 HFAF CO[C@@]12/C=C(/CO)CCC[C@@]3(C)[C@H](CC1=C(C)C(=O)O2)[C@]1(C)O[C@@H]1C[C@H]3OC(C)=O 238734233 GFMCNQBYZBGGKW-BSSUNVPTSA-N 420.502 2.811 0 1 HFAF COCCCC[C@@]12[C@@H]3CCN1[C@H]1C[C@H]2O[C@@]32O/C(=C3\OC(=O)C(C)=C3OC)[C@H](C)[C@@H]12 299811333 JUBNREDNCJVLEE-LAXUPMAQSA-N 417.502 2.716 0 1 HFAF COc1ccc2c(c1)[C@@]1(C(=O)N2)C2=C(COC2=O)Nc2[nH]nc(-c3ccccc3)c21 299870324 WCIZKCVZMOCSRN-JOCHJYFZSA-N 400.394 2.560 0 1 HFAF Cc1ncc(Cl)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1 473112973 GWEXBBKGSYMXAN-CQSZACIVSA-N 411.897 2.760 0 1 HFAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc4c(cc3[nH]2)OCCCO4)cc1 586927195 VGTSKZYEDHWKCU-UHFFFAOYSA-N 400.456 2.943 0 1 HFAF COc1ccc(Cc2nc3cc(C)c(C)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956803 JHDHCCWPFWOIBS-UHFFFAOYSA-N 415.515 2.800 0 1 HFAF N[C@@H](N=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1 587024422 ZLFLTJLUTULFGN-INIZCTEOSA-N 408.447 2.771 0 1 HFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(ccc3ncccc32)[nH]1 587179829 AIGGJLHIVHSGIT-UHFFFAOYSA-N 419.182 2.814 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(C(O)(O)C(F)(F)F)=COc2ccccc21 587383436 WXXHGKLXANZRTJ-GOSISDBHSA-N 407.344 2.957 0 1 HFAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608703 SAODDBICDCSSON-GHTZIAJQSA-N 411.435 2.917 0 1 HFAF CC[C@]1(C2(C(=O)OC)CCOCC2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960460 GMBRVYRGFNEVKF-YJYMSZOUSA-N 417.836 2.792 0 1 HFAF CCOC(=O)C[C@H](C(C)=O)[C@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983824 ZXFPKWOTWALRFY-LNSDYSHSSA-N 403.809 2.591 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(C)ccc4F)C3)n2)c1 1772610241 MPBIZSQCIPXHRQ-UHFFFAOYSA-N 408.437 2.690 0 1 HFAF CN(Cc1ccc(OC(F)(F)F)cc1)[C@H]1CC[C@H]2[C@H](S(C)(=O)=O)C[C@H]1N2C 1911576169 VUZUOMXQVYVTPT-MWDXBVQZSA-N 406.470 2.665 0 1 HFAF O=C(O)C[C@H]1CCN(C(=O)C2CCOCC2)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 2356302680 OKNWNIUOZCAOEM-HUUCEWRRSA-N 403.454 2.611 0 1 HFAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1Cc1nc2ccccc2[nH]1 2356305760 DLRSEPAZGJBZSP-CVEARBPZSA-N 413.499 2.907 0 1 HFAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)N2CCOCC2)CC[C@@]1(C)O 2356444979 PUORSTHUDOCGHR-WAOWUJCRSA-N 423.579 2.619 0 1 HFAF COc1cc(CCCN2CCNC[C@@H]2Cc2ccc(O)cc2)cc(OC)c1OC 61711185 JBVKMRKTQFHEFQ-IBGZPJMESA-N 400.519 2.867 0 3 HFAF Nc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 788912 SOPDNZUJAWUVMS-CTNGQTDRSA-N 419.481 2.978 0 1 HFAF OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](F)[C@@H]1O 3823455 WEYPXLMGPUDYTO-GWOFURMSSA-N 400.031 2.694 0 1 HFAF O=C1Nc2ccc(-c3ccsc3)cc2C(=O)N2CCN(C(=O)c3ccco3)C[C@@H]12 5396272 RQCMCOYDMWJRTE-KRWDZBQOSA-N 407.451 2.927 0 1 HFAF biogenic CCc1cccc(NC(=O)Cn2c(=O)n(C[C@H]3CCCO3)c(=O)c3ccccc32)c1 6819073 DNCVYEYSVPCRMP-GOSISDBHSA-N 407.470 2.543 0 1 HFAF COc1ccccc1OC[C@@H]1SCCN1C(=O)CSC(=O)c1cccnc1 27561228 CLWDENWROJCNRB-SFHVURJKSA-N 404.513 2.944 0 1 HFAF CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO 82061024 CNKAIFRZCFZKSC-AGHHOFFYSA-N 410.514 2.510 0 1 HFAF O=C(NCc1ccc(F)cc1)c1c(C(F)(F)F)nn(Cc2ccco2)c(=O)c1O 84729488 MZAHHAKMFBUPEL-UHFFFAOYSA-N 411.311 2.678 0 1 HFAF CN1CC[C@@](Cc2ccccc2)(c2cccc(CNS(=O)(=O)c3cnn(C)c3)c2)C1 114245936 MXWWAZZLJCLTPJ-QHCPKHFHSA-N 424.570 2.715 0 1 HFAF c1ccc([C@@H](CN2CCC(N3CCCCC3)CC2)NCCN2CCOCC2)cc1 198326669 JZKIDIRXUUAQHR-XMMPIXPASA-N 400.611 2.600 0 1 HFAF CC(=O)O[C@H](C/C=C\[C@@H]1CC=CC(=O)O1)C[C@H](O)C[C@H](O)CCc1ccccc1 205917004 SOKKATKOQDZRTL-IKVGQNSISA-N 402.487 2.871 0 1 HFAF CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC2CC2)n1)C(=O)NCCOC 206690675 DSJZBTQJBGKLNQ-UHFFFAOYSA-N 403.523 2.799 0 1 HFAF Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)nc21 218397790 KDJMIAKLQTYCGG-HXUWFJFHSA-N 414.513 2.861 0 1 HFAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(F)(F)F)c2)nc1O 299816883 WYLJVIKFTSGXIY-UHFFFAOYSA-N 404.392 2.585 0 1 HFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cccc(C(=O)O)c2[nH]1 586946853 UBMUATYGKYTLHP-ZDUSSCGKSA-N 415.471 2.694 0 1 HFAF O=C(CN1C(=O)c2ccccc2C1=O)c1c(CO)oc2cc(Br)cnc12 587274701 ZJDZTCVCIPUSLC-UHFFFAOYSA-N 415.199 2.562 0 1 HFAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587439132 UEQXEJAGFONZCO-GTQRCTGISA-N 417.458 2.611 0 1 HFAF CCOC(=O)C1=CN(C)C(=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587769466 BEFYQGLURNGXOU-MGNBDDOMSA-N 411.271 2.627 0 1 HFAF O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-n2cc(-c3ccccn3)cn2)c(F)c1 653787761 VMLHGPOUWGUSTD-INIZCTEOSA-N 405.393 2.690 0 1 HFAF NS(=O)(=O)c1ccc2c(c1)[C@@]1(CCC2)c2c(Cl)ccc3c2CCN1[C@H]3C(=O)O 962577106 VPFMUMSNICIWOJ-QUCCMNQESA-N 418.902 2.565 0 1 HFAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)C(COC)(COC)N2C(=O)OC(C)(C)C 962711806 QHYBNHAZRAGGBP-OAQYLSRUSA-N 423.481 2.965 0 1 HFAF O=C(O)CCCC1(CCCC(=O)O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963230913 QULNEVIBWLXMBX-KRWDZBQOSA-N 400.431 2.539 0 1 HFAF C[C@H]1CNCCN1Cc1cc(S(N)(=O)=O)ccc1Oc1ccc(F)c(Cl)c1 1911573309 OKSCPLIOISMHCQ-LBPRGKRZSA-N 413.902 2.713 0 1 HFAF O=C(c1ccccc1F)N1C[C@H]2COCCN2C2(C1)CN(C1CCC(F)(F)CC1)C2 2356345364 PAQCKJNHYBYUNA-KRWDZBQOSA-N 423.479 2.615 0 1 HFAF Cc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCN(C)CC3)[C@H](O)[C@H]1[C@H]2C 2356866575 WFVUWTNDBYLXCG-GQWXBZFPSA-N 405.608 2.915 0 1 HFAF CCN(CC)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)c(C)c1 6887558 PBOIAMAWKMBYDF-UHFFFAOYSA-N 402.476 2.985 0 3 HFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2)CCN1C(=O)Cc1ccccc1Cl 61926949 GEPWAUCMHAVFQH-FQEVSTJZSA-N 420.918 2.520 0 3 HFAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)c(F)cc3nc2-1 13556278 QKEGMFKKVJSQTO-JOCHJYFZSA-N 410.401 2.617 0 1 HFAF CN1C(=O)C[C@]2(C1=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc12 13601189 YRLNWMHQHADBJS-FQEVSTJZSA-N 416.355 2.515 0 1 HFAF O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(CN3CCNCC3)cc12 66101905 XUYRYAFLMVXIKP-UHFFFAOYSA-N 406.511 2.954 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82196626 FZAHLVITMSXPCN-GBKOMQOMSA-N 400.519 2.559 0 1 HFAF O=C(C1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)c1cccnc1 95794676 LLJZRPQVTFULKA-FCHUYYIVSA-N 419.525 2.843 0 1 HFAF O=C(O)CCCC(=O)N1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O 95872254 KAVCDJRCCIXWIJ-IBGZPJMESA-N 406.438 2.664 0 1 HFAF CC(C)c1cc(-c2nnc(O)n2-c2ccc(N(C)CCN(C)C)nc2)c(O)cc1O 115809538 GQRUWCVYJRBSLS-UHFFFAOYSA-N 412.494 2.567 0 1 HFAF O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc2cc3n(c2n1)CCCNC3=O 117711867 FVUHABBLIJXZMN-UHFFFAOYSA-N 400.442 2.667 0 1 HFAF CCNC(=O)Nc1nc2cc(-c3cncnc3)c(N(C)C[C@H]3CCCO3)nc2s1 169340116 UPSJWYMDJZQLIT-CYBMUJFWSA-N 413.507 2.905 0 1 HFAF Fc1cccc(-n2cnc3c(NCc4cccnc4)nc(N4CCOCC4)nc32)c1 200859178 NZIBSYGQUBOMCS-UHFFFAOYSA-N 405.437 2.798 0 1 HFAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2onc(C)c12 204300149 YMDHIVKVTFZOKQ-FOIQADDNSA-N 417.506 2.592 0 1 HFAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)CO)c2n1 207633799 JKJBMSVBYHQRIO-ZDUSSCGKSA-N 405.462 2.970 0 1 HFAF CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@]34[C@@H](CC[C@@]5(C)O[C@H]53)[C@@H](C)CC[C@@H]24)C1 299877572 HNMQTGVMXJWIEX-XSGKCSJJSA-N 405.535 2.787 0 1 HFAF CCS(=O)(=O)c1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1 587163469 JKTOLGXYILVPGM-UHFFFAOYSA-N 414.462 2.774 0 1 HFAF COc1cc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)ccc1OCC(=O)NC(C)C 587221048 HPEMMJSJLZYQJD-UHFFFAOYSA-N 401.394 2.979 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2ccc(Br)nc2[nH]1 587566420 LYPNXVZTDFNSJD-UHFFFAOYSA-N 400.273 2.639 0 1 HFAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-n4cccn4)nc3)c2)c1 653864121 HOBAVKBDXYADDX-UHFFFAOYSA-N 414.425 2.593 0 1 HFAF CC[C@@]1(c2ccc(C)[n+]([O-])c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963144762 MHDMTCUTYWIUQN-FOIQADDNSA-N 419.503 2.985 0 1 HFAF Cc1nc2c(N3CCOCC3)nccn2c1NCc1ccc(-c2cnn(C)c2)cc1 1772646551 CPWQZBDFYUREHA-UHFFFAOYSA-N 403.490 2.887 0 1 HFAF COCCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2nccc(C)c21 1772651767 WKZWILRTAVHOOS-YLJYHZDGSA-N 414.550 2.812 0 1 HFAF O=C(NCc1ncccc1F)c1nc(CNCCc2nc3ccccc3[nH]2)cs1 1857594200 GMSDJDURUBSYSU-UHFFFAOYSA-N 410.478 2.816 0 1 HFAF CN(CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)Cc1ccccc1 4938889 MCPNFXFRQZHAHL-UHFFFAOYSA-N 402.498 2.892 0 3 HFAF aggregator OC[C@@H]1O[C@H](c2ccc(OCc3ccccc3)cc2OCc2ccccc2)[C@H](O)[C@H]1O 254096061 KBACUDVPRKZJBA-CXSMSNRLSA-N 422.477 2.999 0 3 HFAF CCCN(CCNS(=O)(=O)c1ccc(C)cc1)[C@@H]1COc2cccc(OC)c2C1 28763803 DKIWOYFHZPJYPI-SFHVURJKSA-N 418.559 2.998 0 1 HFAF Cc1ccc([C@H](CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1 62224157 DDMLNTCTSCHYTO-FQEVSTJZSA-N 409.486 2.692 0 1 HFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95703268 DIIVGMLIUBILTK-GUXCAODWSA-N 415.534 2.737 0 1 HFAF CNC[C@H]1Oc2c(NC(=O)C3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95836066 XUYFXIIDSZXKSN-TWOQFEAHSA-N 417.550 2.645 0 1 HFAF CCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC 95880445 DQMVIRMUSKWLFX-VXSCBNMQSA-N 413.562 2.706 0 1 HFAF CCNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)[C@@H](C)O4)CC2)cc1 96274114 JOXGAKHVVVHYRB-QGZVFWFLSA-N 422.529 2.786 0 1 HFAF O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2CCS(=O)(=O)C3)cc1 96927470 QCABDBWIJNIZOA-UHFFFAOYSA-N 409.467 2.985 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCCC)[C@@H]2N1Cc1ccccc1 100140216 SMTLBWZPNDEZFL-MNXMJFFOSA-N 421.541 2.571 0 1 HFAF COC(=O)[C@@H]1[C@H](c2ccc(N)c(I)c2)C[C@H]2CC[C@H]1N2C 100728288 MVPPCIDUAFXDAL-BAESOJJISA-N 400.260 2.613 0 1 HFAF COC(=O)c1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 103663428 FRBKERVVLWVHSK-INIZCTEOSA-N 423.469 2.721 0 1 HFAF CCOP(=O)(OCC)[C@@H](O)C1=C(N(C)C)C(=O)N(c2ccc(Cl)cc2)C1=O 169348851 RHDBVUMQQFMMQM-QGZVFWFLSA-N 416.798 2.613 0 1 HFAF COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2occc12 203692573 RNDPRUVTGHOKOT-YCRPNKLZSA-N 402.491 2.889 0 1 HFAF COc1ccc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1 226061605 UASMUALLDBEHIL-URKNILKWSA-N 404.829 2.894 0 1 HFAF COc1ccc(CN2CCC(NCCCN3C(=O)c4ccccc4C3=O)CC2)cc1 299866804 PKTCEZVBXVNNHH-UHFFFAOYSA-N 407.514 2.936 0 1 HFAF CS(=O)(=O)c1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1 587119825 HEHZASYFVGUAKR-UHFFFAOYSA-N 411.365 2.885 0 1 HFAF CN(Cc1nc2ccc(Br)c(O)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587171410 ZAZQPQAMBBPYDY-UHFFFAOYSA-N 414.256 2.991 0 1 HFAF CC(C)COc1cc2nc(CCOCCOCCN)[nH]c2cc1Br 587246073 KIUXAXZQBVASRM-UHFFFAOYSA-N 400.317 2.895 0 1 HFAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587393107 GFBIGLBHGHCLLY-QKKBWIMNSA-N 404.463 2.711 0 1 HFAF CN(C)c1ccc([C@]2(C(O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587568211 AZTQIWZBWZYMFY-XXBNENTESA-N 407.422 2.626 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C1=NS(=O)(=O)c2ccccc21 587869624 ODHRXLHHZAQAAY-UHFFFAOYSA-N 408.361 2.970 0 1 HFAF O=C1N[C@@H]2CCCC[C@H]2N[C@@H]1c1ccccc1NS(=O)(=O)c1ccc(F)cc1 618014638 OKNAZMDUQZWHRH-GUDVDZBRSA-N 403.479 2.698 0 1 HFAF CC(C)(C)[C@@]1(CC(=O)c2ccccc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963218844 JKLNPUBQCBPPKA-LLJLJFOGSA-N 420.513 2.682 0 1 HFAF CC(C)=CCC/C(C)=C\Cn1cc(CC(C)(P(=O)(O)O)P(=O)(O)O)nn1 1857537599 GYDWCQXCCIWZQO-JYRVWZFOSA-N 407.344 2.585 0 1 HFAF O=S(=O)(NC[C@]1(O)CCOc2cc(F)ccc21)c1ccc(Br)s1 1857601338 DTEATUOHVAAWCJ-CQSZACIVSA-N 422.297 2.598 0 1 HFAF C[C@@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCN(c2ncccn2)CC1 2356294455 OYWROFLPJUACBL-CYBMUJFWSA-N 413.865 2.801 0 1 HFAF O=C(N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12)c1cccs1 2356588546 YDOMBNFFZSWFJS-JOCBIADPSA-N 400.504 2.572 0 1 HFAF C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)C(=O)OCc1ccccc1 15952356 SNNXUTQAGPMFOQ-CVEARBPZSA-N 420.469 2.762 0 3 HFAF Cc1cccc(C(=O)N[C@@H](CC(=O)O)C(=O)CF)c1NC(=O)OCc1ccccc1 28825305 DNXLRNNPQHYHOW-INIZCTEOSA-N 416.405 2.855 0 1 HFAF COc1ccccc1N1CCN(CCn2c(O)nc3c(Cl)scc3c2=O)CC1 29474548 XVEMQIPTUNSHKM-UHFFFAOYSA-N 420.922 2.648 0 1 HFAF CN(C)C(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1 64559257 MQWBJIJVZIBFME-HNNXBMFYSA-N 423.542 2.928 0 1 HFAF OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccsc4)ncnc32)[C@H](O)[C@@H]1O 95559714 IYGUPBOYIRSJCV-VVHMCBODSA-N 417.874 2.578 0 1 HFAF CCC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95703269 DIIVGMLIUBILTK-RZQQEMMASA-N 415.534 2.737 0 1 HFAF CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874920 PCYHNEHKQZPWLJ-XPWALMASSA-N 414.571 2.928 0 1 HFAF Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 96167393 IIGGMBJHKPLAAW-UHFFFAOYSA-N 413.445 2.935 0 1 HFAF CCC[C@H]1C(=O)c2nc(CCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O 100034605 GVANALCCWSDROI-HNNXBMFYSA-N 407.474 2.554 0 1 HFAF Cc1ccc(CNC(=O)C2CCC(C/N=c3/c(N4CCCCC4)c(O)c3=O)CC2)cc1 103533622 GYZDBAUSRDXBJV-QLYXXIJNSA-N 423.557 2.950 0 1 HFAF CCc1ccccc1-n1c(SCC(=O)n2nc(N)cc2C)nc2nncc-2c1O 103976391 GCPGHDGDJQGHLF-UHFFFAOYSA-N 409.475 2.555 0 1 HFAF CCOc1ccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1 110751721 FWHGXQIEIKGPCW-VQTJNVASSA-N 421.453 2.917 0 1 HFAF Cn1cc(S(=O)(=O)NCc2cccc([C@H](Cc3ccccc3)CN3CCC3)c2)cn1 114244257 SPVOBSRIRDTEGQ-JOCHJYFZSA-N 424.570 2.931 0 1 HFAF O=C(Nc1cnc2ccc(N3CCCC[C@@H]3c3cccc(F)c3)nn12)N1CC(O)C1 118234148 HPTIFCCXNOOCCB-QGZVFWFLSA-N 410.453 2.808 0 1 HFAF COC(=O)CCC(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 169315432 FHUNRVZBLNOLFE-FQEVSTJZSA-N 400.818 2.952 0 1 HFAF COc1ccc(Cl)cc1NC(=O)CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2[C@H]2C[C@H]21 195341730 GBMHRPRDDQCAOV-CTYDGOOKSA-N 400.862 2.730 0 1 HFAF Cc1cccc(-c2c(C(N)=O)c3n(c2Cl)CCN(C(=O)NC2CCOCC2)C3)c1 223380234 BCJDMIMPVOXKIB-UHFFFAOYSA-N 416.909 2.920 0 1 HFAF COc1ccc(S(=O)(=O)N2C(=O)NC(=O)C23c2ccccc2-c2ccccc23)cc1 299852353 QTPXQCXENAOLDX-UHFFFAOYSA-N 420.446 2.860 0 1 HFAF O=S(=O)(Nc1ccccc1-c1nc2ncc[nH]c-2n1)c1ccc2c(c1)OCCO2 586949955 JCSHSIIUVNIYRC-UHFFFAOYSA-N 409.427 2.544 0 1 HFAF Cn1nc(-c2nc3cccc(Cl)c3[nH]2)c(I)c1C(=O)O 587180097 LUXSJXLZHISEFG-UHFFFAOYSA-N 402.579 2.920 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C[C@H](N)C(=O)O)(c2ccccc2N)N1 587747772 RYCNVAVPNDVVBE-RSXSOOJNSA-N 422.298 2.750 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3c2cnc(O)c3C(N)=O)N1 587751900 ZWGWFKHGKNUITH-HOGDKLEQSA-N 420.282 2.902 0 1 HFAF O=C(CF)CNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)OCc1ccccc1 1857608115 VYNLMZXTKGZDLC-SFHVURJKSA-N 406.841 2.832 0 1 HFAF COC(=O)C1(C(=O)OC)CCCC2=C1[C@@H]1C[C@@H](C)[C@@]2(CC(=O)c2ccoc2)C(=O)O1 1911572673 FDULGGXASVARSA-CKRFGLGXSA-N 416.426 2.617 0 1 HFAF COc1cc(N2CC(NC(=O)c3cc4nn(C)c(C)c4cc3F)C2)c(Cl)cn1 1911580504 QQLFCTIHTZYHTK-UHFFFAOYSA-N 403.845 2.696 0 1 HFAF COc1cc([C@@H]2Oc3c(cc(C=CC(=O)O)c(O)c3C)C[C@@H]2O)cc(OC)c1OC 2356515712 WYFGKJLNVXNNMM-BTYIYWSLSA-N 416.426 2.861 0 1 HFAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccccc1Cl 61908641 TWBCWJDGGKOIJK-HXUWFJFHSA-N 420.918 2.687 0 3 HFAF O=C(NCCCc1ccccc1)[C@@H]1CCCN1S(=O)(=O)CCc1ccccc1 13441868 YRHJTUDWAGXGQB-NRFANRHFSA-N 400.544 2.772 0 1 HFAF CC(C)Oc1c(C(=O)O)cc(CCn2cnc3c2NC=NC[C@@H]3O)c2c1CCCC2 13861932 AXOIUKARPMFRSC-SFHVURJKSA-N 412.490 2.977 0 1 HFAF O=C1Nc2ccc(-c3ccccc3)cc2C(=O)N2CCN(C(=O)c3cccnc3)C[C@@H]12 25207266 ICGMMKXNOBVDNX-NRFANRHFSA-N 412.449 2.668 0 1 HFAF biogenic CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OC(=S)c1ccccc1 31905979 IKZDKHCUTFBVAG-GNVSMLMZSA-N 402.468 2.594 0 1 HFAF CN(C)CCc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2 39254187 BVZVBNNXMHPZKK-UHFFFAOYSA-N 411.307 2.880 0 1 HFAF CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N(C)C)c3)nc1-2 42201286 AMVGGNXTABOYMX-UHFFFAOYSA-N 405.506 2.880 0 1 HFAF COC(=O)c1cc(OC(=O)c2cc(O)c(OC)cc2CCN(C)C)ccc1OC 53226501 GGPMGVGXMKNFJD-UHFFFAOYSA-N 403.431 2.519 0 1 HFAF Cn1cc2ccc(-c3cc(NC[C@H](O)CN4CCc5ccccc5C4)ncn3)cc2n1 219762757 OXWIVEWTPMQMON-NRFANRHFSA-N 414.513 2.861 0 1 HFAF COc1ccc([C@@H]2C=C3CNS(=O)(=O)[C@@H]3C[C@H]2OC(=O)c2cccs2)cc1 253977846 RJCSJNITFSDJLI-LZLYRXPVSA-N 405.497 2.698 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CC[C@H](F)C4)n3)C2)cc1 261147911 OHIDWTQGMLMVGL-ZAAXVRCTSA-N 413.497 2.880 0 1 HFAF N[C@@H](CC(=O)N1[C@H](C(=O)NC2CC2)C[C@@H]2CCCC[C@@H]21)Cc1cc(F)c(F)cc1F 299819678 BDDXQUQHGVSCTR-HJWMAQEXSA-N 423.479 2.802 0 1 HFAF CNS(=O)(=O)c1ccc(CCc2nc3c(C)c(Br)cnc3[nH]2)cc1 586946313 JVIBWJZGTWGQFU-UHFFFAOYSA-N 409.309 2.722 0 1 HFAF NS(=O)(=O)c1ccc(F)c(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1 587142344 WALBXMUOLBMPFC-UHFFFAOYSA-N 405.636 2.827 0 1 HFAF CNC(=O)[C@H]1C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587234484 GMHWJDQCFFHRDY-NEPJUHHUSA-N 404.879 2.867 0 1 HFAF Cc1nc2nc(O)nc(O)c2cc1[C@H](c1ccco1)[C@@H]1C(=O)Oc2ccccc2C1=O 587560756 JWLHSAWXNHFUPM-SJORKVTESA-N 417.377 2.887 0 1 HFAF CCOC(=O)Cn1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nn1 587762403 YIBLETQSEWVTHP-QGHHPUGFSA-N 411.275 2.541 0 1 HFAF CC(C)[C@]1(CS(=O)(=O)N(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587843483 ZSTCILNKDDMDHY-BZNIZROVSA-N 407.349 2.865 0 1 HFAF COc1c(OC/C=C(\C)C[C@@H]2C=C(CCC(N)=O)C(=O)O2)ccc2ccc(=O)oc12 1772596736 JJTHROCBOPPGSD-LRFDDAOPSA-N 413.426 2.634 0 1 HFAF COc1cc2c(NC3CCN(C)CC3)nc(N3CCOCC3)nc2cc1OC(C)C 1772634059 VNIMYVDGRUCMBP-UHFFFAOYSA-N 415.538 2.768 0 1 HFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNC[C@H]4C)cc3)sc2n1 1857615236 SYJLIZZRDOCPTF-OAHLLOKOSA-N 409.559 2.958 0 1 HFAF Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(C(=N)N)cc2)cc1 1857638171 OULLCUNLLKOZGF-SFHVURJKSA-N 402.520 2.611 0 1 HFAF CC[C@H](c1ccc(Cl)cc1)n1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)nn1 1857752591 OPIQYFCICQIWDQ-OAHLLOKOSA-N 415.837 2.513 0 1 HFAF COC[C@H](NS(=O)(=O)c1ccc(Br)cc1F)[C@@H](O)c1ccccc1 61924259 TVGHBNBGAAIZPH-HOCLYGCPSA-N 418.284 2.615 0 3 HFAF Cc1ccccc1CNC(=O)c1ccc(CN2CC(=O)N3CCCC[C@@H]3C2=O)cc1 6877548 DQVVMSWDLSEZQP-OAQYLSRUSA-N 405.498 2.648 0 1 HFAF CC(C)n1cnc2c(NCc3ccc4c(c3)OCO4)nc(N3CCC[C@H]3CO)nc21 27405867 VRDKLNRDIJUZRH-HNNXBMFYSA-N 410.478 2.709 0 1 HFAF COc1cccc(/C=C/C(=O)N2CCN(Cc3nc(C)c(C)nc3C)CC2)c1OC 40951430 TUGBPXDNQLCWRY-MDZDMXLPSA-N 410.518 2.777 0 1 HFAF C/C=C/C=C/C=C/C(=O)O[C@H]1C=C2[C@@H](O)OC(=O)[C@@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12 82123433 SZNYTCZAXYAIIP-ZSCLTBQDSA-N 402.487 2.966 0 1 HFAF COc1cc(N2CC(N)C2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1 95553869 IKIKOEVWSHWHSI-UHFFFAOYSA-N 408.506 2.756 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CCN(C(C)=O)CC1 95662006 IWFASINRCAEYOX-NRFANRHFSA-N 411.546 2.826 0 1 HFAF O=C(Nc1ccccc1F)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO 95903307 OPBBSHJETOYELU-KFKAGJAMSA-N 407.486 2.552 0 1 HFAF O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CC1 101584587 ZOJFHCJUQPZETN-KKKOUADXSA-N 412.534 2.614 0 1 HFAF CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(C)(=O)=O)cc1 198466178 TVBCJSSKLQZPEZ-UHFFFAOYSA-N 405.520 2.837 0 1 HFAF Cc1c(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)oc2c1[C@@H](O)CCC2 586904346 SNTYTLGLFPMEMG-INIZCTEOSA-N 417.487 2.522 0 1 HFAF COc1cncc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c12 587001064 CFIOSMJVQUPBPK-UHFFFAOYSA-N 403.236 2.697 0 1 HFAF C[C@@]1(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575539 FIVPXAGLKOCVIZ-REWPJTCUSA-O 417.397 2.827 0 1 HFAF COC(=O)c1ccc2c(c1)NC(=O)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591294 CCNWLLQNZSWPTF-MBSDFSHPSA-N 417.373 2.988 0 1 HFAF CCOC(=O)[C@]1(c2ccc3c(c2)OCCO3)N[C@H](C)Cc2c(OC)ccc(OC)c21 963586413 VIYCBDVWJPLPFV-QKFKETGDSA-N 413.470 2.816 0 1 HFAF Cn1cc(CNC(=O)c2ccc(-c3cc(-c4cnn(C)c4)cnc3N)cc2F)cn1 1772574632 FKRGLWNSAUNHGS-UHFFFAOYSA-N 405.437 2.534 0 1 HFAF C[C@@H](O)CNc1nc(Cc2ccccc2)[nH]c2nc3ccc(-c4nnn(C)n4)cc3c1-2 1857545820 QQUPUFYRKWMCLB-CYBMUJFWSA-N 414.473 2.637 0 1 HFAF CCc1nn(CCOc2ccc(C[C@H]3SCNC3=O)cc2)c(=O)c2ccccc12 1911583776 WTGHEBZRPJPOOO-HXUWFJFHSA-N 409.511 2.770 0 1 HFAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3C(=O)c3ccno3)Oc3ccccc32)cc1 2356299832 OXLJNAJLRCLMDN-PKOBYXMFSA-N 419.437 2.892 0 1 HFAF C[C@@H]1CCCC=CC=C[C@H](O)C[C@H](O)[C@@H](O)C=CC=C[C@@H](O)CC=CC=CC(=O)O1 2356716480 NRAXHZVAYZPXKQ-QCBQRGATSA-N 418.530 2.663 0 1 HFAF N[C@H](COCc1ccccc1)c1csc(Nc2ccc(C(=O)NCCO)cc2)n1 61895560 PJRDPGBROXXQPO-GOSISDBHSA-N 412.515 2.825 0 3 HFAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 2487289 FXRRAMIBNRDQRU-OXQOHEQNSA-N 419.566 2.854 0 1 HFAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4044154 QMWIJSJTRRMNNJ-IRLDBZIGSA-N 424.501 2.566 0 1 HFAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)ncn2Cc1ccc(S(C)(=O)=O)cc1 14970683 LSEHXMWYQVYWPQ-UHFFFAOYSA-N 422.514 2.672 0 1 HFAF CCOC(=O)[C@@]1(C)c2[nH]c3ccccc3c2CCN1C(=O)N[C@@H](C(=O)OC)C(C)C 16032417 NWEDVUIFUWYRJU-VGOFRKELSA-N 415.490 2.712 0 1 HFAF biogenic O=C(NCCN1CCOCC1)c1ccc(Nc2ncc(Br)s2)cc1 34987285 TUORUMAUQXCXFZ-UHFFFAOYSA-N 411.325 2.711 0 1 HFAF N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccc(F)c1)Cc1ccccc1F 43024030 VNDHZKNFOQMEJA-MOPGFXCFSA-N 401.457 2.646 0 1 HFAF N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c2c1)C(=O)O 53683101 NLVZTRZPMRTVRC-INIZCTEOSA-N 411.487 2.847 0 1 HFAF in-vivo CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)c3)cc2C1 66252778 BREKMQCGUVEYEC-KRWDZBQOSA-N 416.465 2.843 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688610 GQKMEBDXNYRVIF-GQIGUUNPSA-N 405.539 2.861 0 1 HFAF CNC[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95860368 NQJCYDIBEOZMBZ-XFQAVAEZSA-N 417.550 2.645 0 1 HFAF C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCC3)C23CN(C(=O)NC(C)C)C3)cc1 95869304 ROTCMAZNQGGDGU-CRESCGLVSA-N 411.546 2.979 0 1 HFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1)NCC1CCCCC1 95904254 PDDJBPVTKKVUSN-AABGKKOBSA-N 421.513 2.942 0 1 HFAF CC[C@@H](CC(=O)O)n1c(=O)c2ccncc2n(Cc2cn(C)c3cccc(C)c23)c1=O 96170059 ZZTKOUUAXKROMF-INIZCTEOSA-N 420.469 2.832 0 1 HFAF CC[C@H](C(=O)O)n1c(=O)c2cnccc2n(Cc2nsc3cc(C)cc(C)c23)c1=O 96170060 QSFPGQUBXBUGBQ-OAHLLOKOSA-N 424.482 2.869 0 1 HFAF COc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2ccncc2)cc1 100108627 MITDCEQWVIFCFM-NPHXMPSESA-N 421.522 2.886 0 1 HFAF COC1CCC2(CC1)Cc1c(F)ccc(Br)c1[C@]21N=C(N)N(C)C1=O 141703725 JVUIIPHXLGUADS-PMCPJFRJSA-N 410.287 2.702 0 1 HFAF CN(CCCN1CCN(c2ccccc2)CC1)c1cccc(NS(C)(=O)=O)c1 169339939 FCESLTMWMZZGNC-UHFFFAOYSA-N 402.564 2.707 0 1 HFAF C=Cc1ccc(-c2n[nH]c3cnc(-c4cnn(C)c4)cc23)nc1N1CCC[C@H](N)C1 224617587 KTVHKYSCYWWSBH-INIZCTEOSA-N 400.490 2.991 0 1 HFAF COc1cc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2cc1Cl 586941886 CYMNKNBAOKOUJN-UHFFFAOYSA-N 401.275 2.794 0 1 HFAF Cc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2[C@@H](C(=O)O)n2cncn2)cc1 587651307 QDIKGSFRSZKHMU-IBGZPJMESA-N 410.455 2.812 0 1 HFAF Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(Cc2ccccc2)CC1 1772572134 NGNHIFNAYXAKDP-UHFFFAOYSA-N 423.484 2.863 0 1 HFAF O=S(=O)(c1ccc2nc[nH]c(=NCc3ccc(Cl)nc3)c2c1)N1CCCCC1 1857598500 NZSGJJQHOMYLMT-UHFFFAOYSA-N 417.922 2.887 0 1 HFAF O=C(O)c1ccc(CN2C(=O)c3ccccc3NC(=O)[C@H]2Cc2cccnc2)cc1 1857638953 JHONTRULXQQRSP-HXUWFJFHSA-N 401.422 2.986 0 1 HFAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@@H]3[C@]([C@H](C)O)(C=C[C@H]2CC(C)=O)C1 2356414549 YWUGGBANBSKBFA-UQJGKCLRSA-N 408.498 2.540 0 1 HFAF COCCCN1C(=O)C[C@@](CC(=O)NC2CCCCC2)(c2ccccc2C)C1=O 11970176 CSORRGSYRSZJEP-QHCPKHFHSA-N 400.519 2.867 0 1 HFAF CNC(=O)n1c(-c2ccc(F)cc2)c(CCN2CCN(c3ccccc3)CC2)oc1=O 26296630 QQJUJSXIRAXTGT-UHFFFAOYSA-N 424.476 2.800 0 1 HFAF COc1cc(OC)nc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)n1 35016115 JBMOITFSAHJIGR-UHFFFAOYSA-N 417.274 2.693 0 1 HFAF COC(=O)CCNC(=O)[C@H](Oc1cccc2sc(C(=N)N)cc12)c1ccccc1 45358328 BDZHUALQJDYZAZ-LJQANCHMSA-N 411.483 2.985 0 1 HFAF Cc1ccc(NS(=O)(=O)c2cc3c(cc2N[C@@H](C)CO)NC(=O)CC3)cc1C 73159358 FTLNYBCPHCLODH-AWEZNQCLSA-N 403.504 2.782 0 1 HFAF CCCONc1ncc(C)c(C2=CN=C(C(=O)N[C@H](CO)c3cccc(C)c3)C2)n1 87613028 UXDNANFKVXIERX-LJQANCHMSA-N 409.490 2.882 0 1 HFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2 95689700 PRQHOYZGRSXLAM-FTRWYGJKSA-N 420.554 2.654 0 1 HFAF CCNC(=O)C1(c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CCC1 117046113 LPUMTECTUIKIIR-UHFFFAOYSA-N 415.497 2.926 0 1 HFAF CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]cc(Cl)c3n2)C1 168687018 YBAFPAFESOTFOQ-NSHDSACASA-N 406.899 2.509 0 1 HFAF CC[C@H]1[C@H](C[C@H](C)C(=O)OC)O[C@]23CC[C@@H]([C@@H]4C[C@H](C)C(=O)O4)N2CCCC[C@]13O 169308873 QQZUFGGTELUCTG-OENGMGLDSA-N 423.550 2.638 0 1 HFAF Cc1cc(S(=O)(=O)n2cc(-c3ccco3)[nH]c2=O)ccc1NC(=O)OC(C)C 169326248 KNBZRZXHTZGTKD-UHFFFAOYSA-N 405.432 2.939 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2nc(N)nc(NCc3nnc(C)s3)c2F)nc1 205803355 UKHNFAFLUGJZRU-PWSUYJOCSA-N 417.470 2.556 0 1 HFAF Cn1ncc(NC(=O)c2nc(C3CCCC3)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1 216888445 UHYNGRLGIMCYAM-SCRDCRAPSA-N 422.530 2.886 0 1 HFAF CN(C)CCNc1nccn2c(I)c(-c3ccccc3)nc12 473168085 JVSWTDHNQKGNRM-UHFFFAOYSA-N 407.259 2.974 0 1 HFAF Cc1c(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)oc2c1[C@H](O)CCC2 586904347 SNTYTLGLFPMEMG-MRXNPFEDSA-N 417.487 2.522 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(C[C@@H](N)c3ccc(Br)cc3)[nH]c2c1 586998056 WTZMLPUFHAEMSV-CQSZACIVSA-N 423.336 2.818 0 1 HFAF O=C(c1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1)N1CCN(CCO)CC1 587084168 IJPXNGNMKXYBRL-UHFFFAOYSA-N 420.300 2.682 0 1 HFAF COc1ccc2c(c1OC)[C@](CS(C)(=O)=O)(c1cccc(C)n1)N(C)[C@H](C)C2 962617945 BCGJXJYDHBFCQZ-VFNWGFHPSA-N 404.532 2.572 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N(C)Cc3nc(-c4ccccc4)no3)n2)c1 1772577899 AWVPFNJTDJNSOX-UHFFFAOYSA-N 416.445 2.661 0 1 HFAF CC[C@](C)(O)C=C(C)C=CC1=CC2=C[C@@H]3[C@H](C(C)=O)C(=O)O[C@@]3(C)[C@@H](O)C2=CO1 2356541776 YRXFYJLGTKETDE-UZCBEENBSA-N 400.471 2.886 0 1 HFAF CC(=C[C@H](C)C[C@@H](C)c1ccc(C)cc1C=CC(=O)O)C(=O)N[C@H](CO)C(=O)O 2356866815 WHPABSRLCAOWCN-SPYBWZPUSA-N 403.475 2.731 0 1 HFAF CC(C)(C)NC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1 5068360 TXMHJZGZJZRWCY-UHFFFAOYSA-N 410.565 2.691 0 3 HFAF O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C(O)/C=C/c1ccc2c(c1)OCO2 101566687 FJKQQSQGNONMSL-XZQNXHFTSA-N 406.394 2.562 0 3 HFAF COC(=O)CCC=C=CC[C@H]1C(=O)C[C@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1 11616608 PTOJVMZPWPAXER-MXMUCIQISA-N 400.471 2.603 0 1 HFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21 34860912 HOAVAVYUGAWRPF-UHFFFAOYSA-N 424.320 2.622 0 1 HFAF O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1 95894260 LGPPSARFXWHGGM-BHDDXSALSA-N 417.440 2.850 0 1 HFAF COC(=O)C1=C2Nc3cc(OC)ccc3[C@@]23CCN2CC=C[C@@]([C@@H](C)OC(C)=O)(C1)[C@H]23 96023720 KOBBJYSJVBQNKE-SELBWQTGSA-N 424.497 2.771 0 1 HFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1ccc(OCC(N)=O)cc1 100086779 ZPHVJRYLCNQFMP-ZMESVYRVSA-N 402.447 2.752 0 1 HFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)CC1 104187646 PRKWFGXRZPIXMO-TZIWHRDSSA-N 412.559 2.594 0 1 HFAF CCN1C(=O)[C@@]2(N=C1N)c1cc(Br)ccc1CC21CCC(OC)CC1 140726149 FEKUSSYESWNGIY-FPCQFERPSA-N 406.324 2.953 0 1 HFAF Cc1cccnc1-c1cc(N2CCC(NCCS(C)(=O)=O)CC2)ncc1Cl 146911089 WTYLXWLLVMSWMV-UHFFFAOYSA-N 408.955 2.708 0 1 HFAF O=C(NCc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCF)C21CC1 168582670 BVVWHSFRDXVLHP-YYIAUSFCSA-N 421.310 2.979 0 1 HFAF CS(=O)(=O)N(CCCCCCC(=O)O)CCC[C@H](O)COc1cccc(F)c1 169317004 QHTSATMPRKCKET-KRWDZBQOSA-N 419.515 2.642 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)CC(=O)c2cc(C)cc(N)c2O1 587399146 ISMLFQMIMBKEJU-JOCHJYFZSA-N 413.426 2.587 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N3CCOCC3)c(S(C)(=O)=O)c1)O2 587409035 JRVJOBCAIMSYIM-LJQANCHMSA-N 416.499 2.524 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cncc2ccccc12 653779656 HGYXABDSRNUYHK-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2Cl)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356288300 AEPXVVGSWLYBQJ-XMGTWHOFSA-N 424.932 2.882 0 1 HFAF CCN(CCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1cccc(C)c1 4924384 FVGISKBHCGKLHX-UHFFFAOYSA-N 403.504 2.635 0 3 HFAF C[C@]1(C(=O)NCCN2CCOCC2)C=CC2(CCCCC2)N1C(=O)c1ccccc1 33913747 HUQOYUIXGJHFGX-HSZRJFAPSA-N 411.546 2.609 0 3 HFAF O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)c1cccc(Oc2ccccc2)c1 61897598 XDARSXGUBZMZDJ-GVDBMIGSSA-N 413.455 2.766 0 3 HFAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCc2ccco2)C(=O)N1Cc1ccccc1 61923470 VRYMZOXOLZQQGL-SFHVURJKSA-N 409.486 2.697 0 3 HFAF CCCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCCC)c1=O 12405711 XOJJNLCMZUFINT-UHFFFAOYSA-N 414.462 2.617 0 1 HFAF CC(C)(C)[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 13444832 SYSBZXCPPMQIMC-NRFANRHFSA-N 401.551 2.566 0 1 HFAF Cn1cc(C2=C(c3cn(C)c4ccc([S@@](C)=O)cc34)C(=O)NC2=O)c2ccccc21 13447753 LSEGJFNURUHKDG-PMERELPUSA-N 417.490 2.975 0 1 HFAF CCCCc1cc2c(cn1)=C(OC(=O)c1cccs1)[C@@](C)(OC(=O)CC)C(=O)C=2 13817722 JGPRRANIFHIJEV-QFIPXVFZSA-N 413.495 2.526 0 1 HFAF O=C(O)c1ccc(O)c(-c2cc([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)ccc2O)c1 14514349 HPQHGBFQHWMBIV-LEWJYISDSA-N 424.361 2.552 0 1 HFAF biogenic COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(O)c2c1O[C@H](C(C)(C)O)C2 14658515 FARFZQNVSOJULQ-INIZCTEOSA-N 400.383 2.660 0 1 HFAF biogenic O=C(O)C[C@@H](NC(=O)c1ccccc1NC(=O)OCc1ccccc1)C(=O)CF 28825298 LJIGXMGGDXEACP-MRXNPFEDSA-N 402.378 2.547 0 1 HFAF CCOP(=O)(CC/C=C/Cn1ccc(=O)n(C(=O)c2ccccc2)c1=O)OCC 66111527 WEUIDMZFFGMPAL-RMKNXTFCSA-N 420.402 2.911 0 1 HFAF CC(=O)NC1=NN(C(C)=O)[C@]2(CC3(CCCC3)Oc3ccc(OC(C)=O)cc32)S1 98084405 PQGPZPYOQYGRQT-HXUWFJFHSA-N 417.487 2.862 0 1 HFAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)OC2 103224797 VGRXUTKMSTVYDB-JCSUNJAGSA-N 417.458 2.724 0 1 HFAF CCCOc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1C#N 117596113 QDVOAGJKIOTEKU-UHFFFAOYSA-N 413.455 2.869 0 1 HFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(SCc4ccccc4)nc23)N1 142849219 HKVGQMZATWPSMH-NVNXTCNLSA-N 406.471 2.776 0 1 HFAF CCn1cc(-c2cc3c(-c4cccc(N5CCNC[C@H](F)C5)n4)n[nH]c3cn2)cn1 205255744 RVDMLVBMTHFTNU-HNNXBMFYSA-N 406.469 2.651 0 1 HFAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)NCCF)[C@@H](c1ccc(I)cc1)C2 261172287 TYMDLSGAYXMOMK-FZKCQIBNSA-N 416.278 2.943 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(C4CN5CCN(C4)CC1(Cc1ccccc1)C5)[C@@H](C2)C3=O 587439016 TWZZXAHNVLWUBT-ZGMJZJDLSA-N 416.521 2.672 0 1 HFAF Cc1c(F)ccc2c1[C@]1(NCC2)[C@@H]2CN(Cc3ccccc3)C[C@H]1CS(=O)(=O)C2 962087338 DINDHEJAVMXNMB-NPHXMPSESA-N 414.546 2.652 0 1 HFAF CC(=O)c1ccc2c(c1)[C@@](C)([C@H]1COCCO1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636279 VWLYVWOMCXNKJV-SVMVAKDDSA-N 419.474 2.766 0 1 HFAF O=C(O)CN1C=C[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2cccc(Cl)c21 962924497 SMYRMMSEHCHKOP-JXFKEZNVSA-N 402.809 2.740 0 1 HFAF CN(C)C(=O)CN1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ncccc2-4)CC1 1772645186 DGVALAWYWFOEPE-UHFFFAOYSA-N 402.502 2.752 0 1 HFAF CCOC(=O)c1ccc(-n2c(N3CC[C@H](N(C)C)C3)nc3c(F)cccc3c2=O)cc1 1857553229 WNZMIVQWFAEOQR-KRWDZBQOSA-N 424.476 2.842 0 1 HFAF O=S(=O)(NC[C@@]1(O)CCOc2ccc(F)cc21)c1cccc(Br)c1 1857564088 DWZPMCWYCQYURL-INIZCTEOSA-N 416.268 2.537 0 1 HFAF Oc1cnccc1-c1nc(-c2cccnc2)cc(N2CCC(N3CCOCC3)CC2)n1 1857613327 LWKRXLZYFDWEKT-UHFFFAOYSA-N 418.501 2.607 0 1 HFAF C[C@@H](n1cc(-c2ccc(N)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857748830 LMELHMQZQQSBFD-ZUOKHONESA-N 411.416 2.546 0 1 HFAF CN(C)c1ccc(CC(=O)N=c2ccn(Cc3ccc(N4CCCC4=O)cc3)[nH]2)cc1 1857753517 ZNJXWHLHXANHJR-UHFFFAOYSA-N 417.513 2.727 0 1 HFAF COC1=CC[C@H]([C@@H](C)C=C(C)C=CC=CC(=O)N[C@H](C(N)=O)C(C)(C)C)OC1=O 2356535203 PUSUAJAHSRMNTN-FRQCXROJSA-N 404.507 2.543 0 1 HFAF CC(=O)O[C@@H]1C=C(C)[C@]2(C)CC[C@H](C(=O)O)[C@](C)(CCC3=CC(=O)O[C@H]3O)[C@@H]2C1 2356577871 VLLZYGFUBOFCFZ-NFVXWPSZSA-N 406.475 2.973 0 1 HFAF CN1[C@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1cccs1 2356812106 BRZGDXLBKVVNQA-QFUCXCTJSA-N 412.559 2.540 0 1 HFAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)O)c3[nH]c(=Nc4cccnc4)sc3C[C@@H]12 2356865707 WLSBLMHUJHEDMZ-YGTYPZHNSA-N 417.531 2.594 0 1 HFAF CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)n2[nH]1 103695876 OZSWGHGORFZCDT-UHFFFAOYSA-N 403.508 2.777 0 3 HFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NC3CCCCC3)cc2C[C@@H]1C 4971586 NJZXFMAKMJDBBB-HNNXBMFYSA-N 406.548 2.987 0 1 HFAF C[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)C1 11841276 WSXFRKLYUNYXGG-KBMIEXCESA-N 419.525 2.970 0 1 HFAF C[C@H]1c2cccn2CCN1C(=O)CSc1ccc2nnc(-c3cccnc3)n2n1 11869497 QAEQABNUHKFAAD-AWEZNQCLSA-N 405.487 2.683 0 1 HFAF CNS(=O)(=O)c1cccc(-c2ccc3nc(Nc4ccccc4C#N)nn3c2)c1 117568244 UZXHORICGCDFBC-UHFFFAOYSA-N 404.455 2.920 0 1 HFAF COc1cncc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C)O2)C2(CCC(OC)CC2)C3)n1 142053925 FMHJEZRGCYHVJP-PZPSAWLHSA-N 409.490 2.628 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2nc(-c4ccccc4)ncc2C[C@]3(O)[C@H]1C5 169344679 XUUWKSLSKQMXRE-HMMLOCITSA-N 413.477 2.768 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299876614 FZAHLVITMSXPCN-YANSMIIGSA-N 400.519 2.559 0 1 HFAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(Br)c(F)c2[nH]1 586959096 OPAVDFZACGMRMS-HNNXBMFYSA-N 414.256 2.933 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OCC(=O)N3CCOCC3)cc1)O2 587399658 MGWDCRKOGZDMPO-QHCPKHFHSA-N 410.470 2.695 0 1 HFAF COC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1ccc(OC)cc1F 587649324 HRJFQDDLKGSUAA-UHFFFAOYSA-N 405.403 2.737 0 1 HFAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1cn(CC(=O)O)nn1 961747173 GVJDTEWTRFMMDB-LJQANCHMSA-N 413.478 2.603 0 1 HFAF O=c1sc2cc(S(=O)(=O)Nc3ncns3)ccc2n1Cc1ccccc1 1772648609 GTHCYFOABKSWFV-UHFFFAOYSA-N 404.498 2.764 0 1 HFAF Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCC[C@H]2O 1772655977 FPVHORFNDSKMPV-HXUWFJFHSA-N 424.570 2.958 0 1 HFAF O=C(N1CCN(c2ncnc3[nH]ccc23)CC1)C1(c2ccc(Cl)cc2)CCNCC1 1857640448 OCRNQQJUMSWGDR-UHFFFAOYSA-N 424.936 2.581 0 1 HFAF COc1cc(CN(CCCO)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O 1857653308 YDSPQBHBPGIVGL-UHFFFAOYSA-N 407.463 2.517 0 1 HFAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4[C@H]([C@@H]5C[C@H](C)C(=O)O5)CCC[C@@H]4[C@H]3[C@H]2C)OC1=O 2356532047 PXTQVJAGAFWQEI-XBDLQWFBSA-N 403.519 2.846 0 1 HFAF O=C(CCCn1c(=O)c2ccccc2n(Cc2ccccc2)c1=O)NCc1ccco1 4111326 WDZPMFBZPGTOSN-UHFFFAOYSA-N 417.465 2.901 0 3 HFAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(=O)Oc2ccccc2)CC3)C(=O)O1 27423498 OSZFSTZYUCWSGP-NRFANRHFSA-N 423.469 2.748 0 1 HFAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(C(F)(F)F)nc2sccn12 29132807 PGPMTGCNRGPQAZ-UHFFFAOYSA-N 415.393 2.995 0 1 HFAF COC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3CC3CCC3)cc2[nH]1 35918976 VASVMMMRCCPMAJ-QFIPXVFZSA-N 406.442 2.612 0 1 HFAF CCn1c(=O)n(Cc2nc3ccccc3n2CCC[C@@H](O)C(C)=O)c2ccccc21 38142861 KSAYXHRUUMICTO-OAQYLSRUSA-N 406.486 2.951 0 1 HFAF Cc1c2c(=O)n(CCOc3ccc(Cl)cc3)[nH]c2cc(=O)n1Cc1ccccn1 64436352 DKGSXHQOYLMYAX-UHFFFAOYSA-N 410.861 2.975 0 1 HFAF O=C1C(Cl)=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccnc(Cl)c1 64600157 AOMSGYSOIOHSRG-UHFFFAOYSA-N 403.269 2.881 0 1 HFAF O=C([C@@H]1CCCO1)N1CCN(Cc2coc(-c3ccccc3Br)n2)CC1 72141324 YXMQQNROUTUNLA-KRWDZBQOSA-N 420.307 2.927 0 1 HFAF COc1cc(OC)c2c(c1CO)C[C@H]1c3c(cc(OC)c(OC)c3OC)CCN1C2 84689819 VXNMNOQXYGWDCB-KRWDZBQOSA-N 415.486 2.877 0 1 HFAF COc1cc(-c2c(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2=O)cc(OC)c1OC 96928916 QYVMERRUCPVSNX-UHFFFAOYSA-N 414.410 2.668 0 1 HFAF CC(C)(C)c1cc(O)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1 96940237 SBLJMFBUFDTJKU-UHFFFAOYSA-N 415.924 2.756 0 1 HFAF COc1cc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 110651107 MEDJARWJTSZASY-UXHICEINSA-N 420.421 2.849 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(F)c4-c4ncccn4)C[C@H]3C2)n1 116828075 FPWNRYVTJLOJGZ-IRXDYDNUSA-N 418.476 2.898 0 1 HFAF CCCNC(=O)c1ccc(NC(=O)N2Cc3ccc(NS(C)(=O)=O)cc3C2)cc1 166351285 PYUCVJHFPGNOFZ-UHFFFAOYSA-N 416.503 2.746 0 1 HFAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2 209703135 ZTIKVDINYSHSCA-IBGZPJMESA-N 405.454 2.998 0 1 HFAF Cc1cc(OC[C@@H](O)CN2CCc3ccccc3C2)c(C)cc1CN1CCOCC1 219745562 JLZDQLZFQSLTKT-DEOSSOPVSA-N 410.558 2.934 0 1 HFAF COC(=O)[C@H]1COC[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@@H]3C[C@@H]21 238777147 LCQMZZCPPSWADO-GKEYINFOSA-N 400.475 2.540 0 1 HFAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccccc1OC 299879580 KXNBVWUFFQHCIZ-UCNVEGJOSA-N 411.502 2.740 0 1 HFAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cnncc4[nH]3)cc2)cc1 586943925 CFVHOVRYGFMBBL-UHFFFAOYSA-N 407.455 2.701 0 1 HFAF O=S(=O)(c1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1)N1CCOCC1 587035460 QJDZAAMYTYKEAG-QGZVFWFLSA-N 419.528 2.502 0 1 HFAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(N)ncnc2[nH]1 587141935 ZXTJAKCBXSCCQD-GFCCVEGCSA-N 412.878 2.793 0 1 HFAF COC(CNC(=O)c1[nH]c(C)c([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1C)OC 587397551 WRSZPZBCVLWYJJ-QFIPXVFZSA-N 415.490 2.751 0 1 HFAF Cc1nn(Cn2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)n2)c(C)c1Cl 587651096 CEMIRUPKCCNMPD-UHFFFAOYSA-N 417.256 2.907 0 1 HFAF CC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@]12c1c(cnn1C)CCN2C 963956838 ZQLKSFCBEUXHCD-WIOPSUGQSA-N 414.509 2.904 0 1 HFAF CCCc1nn(C)c2c1N[C@@]1(NC2=O)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21 1772610533 LXTGSRNMMXCGGO-NRFANRHFSA-N 411.462 2.663 0 1 HFAF CC(C)(C)c1ccc(CN2C[C@H](O)n3nc(C(=O)N4CCCCC4)cc3C2=O)cc1 1772613295 QDHYBRGJBUGCCE-FQEVSTJZSA-N 410.518 2.954 0 1 HFAF Cn1nccc1NC(=O)[C@H]1CCc2[nH]c3cc(Br)ccc3c(=N)c2C1 1857646579 MQTZXCFUXXTUJW-JTQLQIEISA-N 400.280 2.887 0 1 HFAF CO/C(=C\c1ccc(OC)c(O)c1)S(=O)(=O)c1cc(OC)c(OC)c(OC)c1 1857772167 DGOSASMREPUDJG-GIJQJNRQSA-N 410.444 2.845 0 1 HFAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC)cc1 2356301341 AJDWPSWWXWDUFK-IZZBFERCSA-N 416.566 2.638 0 1 HFAF O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)Nc1ccccc1 6739112 SOFPBSYIJKPHBD-IRXDYDNUSA-N 401.513 2.548 0 1 HFAF CCC(=O)NCc1cc(NS(=O)(=O)c2ccccc2Cl)cc(C(=O)OC)c1 11790034 SDIUCZZQBMBFPD-UHFFFAOYSA-N 410.879 2.954 0 1 HFAF COC(=O)CCN1C(=S)C(CCC(=O)OC)(CCC(=O)OC)c2ccccc21 13832590 GJMGVLXXCHTSIG-UHFFFAOYSA-N 407.488 2.541 0 1 HFAF C[C@@]12CN(c3c(F)cc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3F)C[C@@H]1CCCN2 26941428 SXGXJHBKUOZKBS-QCODWHEGSA-N 421.419 2.839 0 1 HFAF O=C(NCc1ccc(F)cc1)c1cc2ncccc2c(N2CCCCS2(=O)=O)n1 73138811 FRSVCFBDIVSCCI-UHFFFAOYSA-N 414.462 2.629 0 1 HFAF COc1cccc(CNc2nc(N3CCN(c4ncccn4)CC3)ncc2C)c1OC 82213008 CQLBGGSLYRYOHI-UHFFFAOYSA-N 421.505 2.531 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CCN(C(=O)NC(C)C)CC1 95661203 ZZEAVOZRAKPOJP-SFHVURJKSA-N 400.523 2.607 0 1 HFAF O=C(Nc1nnc(-c2ccncc2)o1)[C@H](Cc1ccccc1)NCc1cncs1 96284434 ULPAZNGTXVPCME-KRWDZBQOSA-N 406.471 2.928 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)[C@@H]2C1 116826100 UIAYSTIWMICWGB-XMSQKQJNSA-N 423.480 2.685 0 1 HFAF CN(C)C(=O)C1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1 139329848 IGRDVNBTIPAVSQ-UHFFFAOYSA-N 416.529 2.933 0 1 HFAF C#CCN(Cc1ccc(OC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140407808 ITGYMXMCPVDDKM-QFIPXVFZSA-N 412.440 2.588 0 1 HFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc5c(cc4[nH]3)OCO5)cccc12 586941109 FYNVTCRTCXAAPX-UHFFFAOYSA-N 424.482 2.989 0 1 HFAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 586958366 JDMFHURITFQMBC-HNNXBMFYSA-N 401.366 2.930 0 1 HFAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)C(F)(F)C1 587133185 ZQGXVSVWKUXQPF-JTQLQIEISA-N 403.407 2.779 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc(CCC(=O)c3ccc(N)cc3)[nH]c2c1 587252387 ZSGBBQPYPPRHGT-UHFFFAOYSA-N 400.504 2.991 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c(c(C(=O)O)nn3C)C2)N1 587765366 SYPWFBBFJSSPJO-NIVTXAMTSA-N 408.271 2.938 0 1 HFAF COc1ccc2c(c1OC)[C@]1(CCOC[C@H]1F)N(C(=O)c1ccccc1N)CC2 963134289 BYZLHBKSLDVOJW-XMSQKQJNSA-N 400.450 2.938 0 1 HFAF CCCNC(=O)C1CCN(C(=O)c2cc3nc[nH]c3n2Cc2ccc(OC)cc2)CC1 1772614272 OZGZVUKHETZDCD-UHFFFAOYSA-N 423.517 2.800 0 1 HFAF CN(C)CCN(C)c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)cn1 1857567279 KYJUMMMVWLVCOB-UHFFFAOYSA-N 400.490 2.645 0 1 HFAF O=S(=O)(NC[C@@]1(O)CCOc2cc(F)ccc21)c1ccc(Br)s1 1857601337 DTEATUOHVAAWCJ-AWEZNQCLSA-N 422.297 2.598 0 1 HFAF C[C@]12CCC(=O)c3coc(c31)C(=O)c1cc3c(cc12)[C@@H](OS(=O)(=O)O)C=C[C@@H]3O 2356816462 DBKGGYRWOREHPJ-DKICVRJWSA-N 416.407 2.570 0 1 HFAF COc1ccc(NC(=O)[C@]2(C)Cc3c(-c4ccc(C(N)=O)cc4)ccnc3O2)cn1 61895957 ISENXMMHUPSWSS-QFIPXVFZSA-N 404.426 2.583 0 3 HFAF COc1ccc2c(c1)OC(N)=C1C(=O)N(CCc3c[nH]c4ccccc34)C(=O)C[C@H]12 206393414 MZFQICWVPLBEHT-KRWDZBQOSA-N 403.438 2.824 0 3 HFAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 2487240 MVBGZADGIDWQJQ-FQEVSTJZSA-N 418.534 2.771 0 1 HFAF CC(=O)NC[C@H]1CN(c2ccc(C(=O)c3cnc4ccc(Cl)cn34)cc2)C(=O)O1 3917356 CAQHZSPPXOSAIL-INIZCTEOSA-N 412.833 2.680 0 1 HFAF Cc1c(Sc2ccccn2)n(COCCSc2ccccn2)c(=O)[nH]c1=O 5930287 QMDOBHZLWNJDIP-UHFFFAOYSA-N 402.501 2.553 0 1 HFAF N=C(N)NCCCC(=O)Nc1cccc(S[C@@H](CC(=O)O)c2cccnc2)c1 13589302 AWJFODGYBCHTAW-INIZCTEOSA-N 401.492 2.591 0 1 HFAF Cc1c(C(C)(C)C)s/c(=N\S(=O)(=O)c2cc(Cl)ccc2C(N)=O)n1C 14944758 AHXOBRMGLFKLSZ-CYVLTUHYSA-N 401.941 2.734 0 1 HFAF CCNC(=O)COc1ccccc1CNC[C@H](O)c1cc(Br)cs1 14966946 KWZAXBZEPADBLS-AWEZNQCLSA-N 413.337 2.849 0 1 HFAF O=C(COc1ccccc1F)Nc1ccc(OCc2cc(O)n3ncnc3n2)cc1 15785799 IKHCIZGZKGMTKD-UHFFFAOYSA-N 409.377 2.566 0 1 HFAF COc1ccccc1CNC(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O 20574610 FRHLEDNUSJFQPQ-UHFFFAOYSA-N 422.416 2.906 0 1 HFAF COc1ccc(CN2CCO[C@H](CNC(=O)c3cc(Cl)c(N)cc3OC)C2)cc1 27656626 LHEPDAYBEPTNDU-MRXNPFEDSA-N 419.909 2.570 0 1 HFAF COc1cc(NS(=O)(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)ncn1 27991651 RKMVVUXDCOMHGW-UHFFFAOYSA-N 414.468 2.652 0 1 HFAF C[C@H](Nc1cc(N2CC[C@@H](O)C2)nc(-n2cnc3ccncc32)n1)c1ccccc1 36348921 DFOZPRDJHFPHHA-DOTOQJQBSA-N 401.474 2.955 0 1 HFAF Cc1cc(Nc2nc(N3CCN(C(=O)c4ccccc4C)CC3)nn3cccc23)n[nH]1 66105062 PUCOEOFFWWBOGJ-UHFFFAOYSA-N 416.489 2.775 0 1 HFAF COC1CCC2(CC1)Cc1c(F)ccc(Br)c1[C@@]21N=C(N)N(C)C1=O 141703530 JVUIIPHXLGUADS-YGKCHTJMSA-N 410.287 2.702 0 1 HFAF CCS(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCO 147794054 BYGJUASWHIULQC-UHFFFAOYSA-N 402.476 2.678 0 1 HFAF COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)n1 169352668 RXGKFHNEIKQBGI-GFCCVEGCSA-N 407.409 2.989 0 1 HFAF C/C=C1\CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@@H]1[C@]2(COC(C)=O)C(=O)OC 238740995 MOXXGTUIAARIFB-LJJJEMHCSA-N 424.497 2.896 0 1 HFAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C1=C[C@H]2CCC[C@H]2N1 299811019 LLLZMXAUGGNSJN-HGHGUNKESA-N 419.481 2.707 0 1 HFAF COc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cc(OC)c(OC)c(OC)c1 299865113 NFERKTCFQIDEAT-UHFFFAOYSA-N 400.431 2.543 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NC[C@H](C)O 299877267 GYSOZLOSJOMRSO-GZSFVGFBSA-N 416.562 2.933 0 1 HFAF CCOc1ccccc1[C@@](N)(c1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(F)(F)F 587091914 ILCBHETVPZVPLA-MRXNPFEDSA-N 415.393 2.973 0 1 HFAF COc1cc(N)c(I)cc1-c1nc2cccc(C(N)=O)c2[nH]1 587179368 VRACSEVEIDZDAO-UHFFFAOYSA-N 408.199 2.524 0 1 HFAF COC(=O)CC[C@H](N)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587260473 XFYVZLVMPHJKKN-AWEZNQCLSA-N 422.894 2.970 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@]13N[C@H](C)Cc1ccc(F)c(Br)c13)N2C 587777159 ZJPIUYDJUVPPCQ-UBWMFMODSA-N 411.315 2.973 0 1 HFAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)C1CCOCC1 653775530 MQUWNAYFFZPRHV-QGZVFWFLSA-N 402.516 2.596 0 1 HFAF CCN1C[C@H](C(=O)O)[C@]2(NCCc3cc4cccc(OC)c4nc32)c2ccc(C)nc21 963055632 KDOCQLKHUDOWCN-HOYKHHGWSA-N 418.497 2.877 0 1 HFAF Cn1c(CO[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@@H]2F)nc2ccccc21 2356299979 RKHNAKKVEWOYCP-FXAWDEMLSA-N 417.506 2.716 0 1 HFAF COc1cc(CCC(=O)C[C@@H](O)CCc2ccc(O)c3c2CC[C@@H](O)O3)ccc1O 2356741276 ZBMPEHDDSMHNHD-JTSKRJEESA-N 416.470 2.635 0 1 HFAF O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCCN1[CH]NC=C1 2356823573 YNVOLZWZDSVQNL-UHFFFAOYSA-N 404.446 2.841 0 1 HFAF CC(C)[C@@H](C(=O)O)N(C)C(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 13808724 TWRWVLYTPAORIW-BLLLJJGKSA-N 424.803 2.773 0 1 HFAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC(C)C)CC1 13822779 GFWGFBZGHHUXTN-UHFFFAOYSA-N 404.507 2.779 0 1 HFAF Cn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCCC[C@H]4c4cccnc4)cc3c21 20560438 BFQXMDCXTQXIDS-KRWDZBQOSA-N 424.482 2.991 0 1 HFAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@]12Cc1c(O)cc(C(=O)O)c(C=O)c1O2 26642394 FXPGXEFCMZHWPO-RNDDTPLYSA-N 418.486 2.781 0 1 HFAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)[C@@H]1CCc2ccccc2O1 26991617 TWIQYZOINONAFU-DGWSMUBGSA-N 416.514 2.856 0 1 HFAF CC(C)(Cc1cc2ccccc2[nH]1)NC[C@H](O)COc1ccc(S(C)(=O)=O)cc1 28135813 KLZCESWDBAOIQR-SFHVURJKSA-N 416.543 2.922 0 1 HFAF CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=N)N(C)C2=O)cc(CC)n1 38798476 QQPRKWVAAAEILV-QHCPKHFHSA-N 400.486 2.903 0 1 HFAF in-vitro Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCN3CCOCC3)ccc1C2=O 43204862 BCDASHXLAMCATI-UHFFFAOYSA-N 402.454 2.648 0 1 HFAF CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc1 45286868 MDCMULVKRBERMG-UHFFFAOYSA-N 407.459 2.839 0 1 HFAF CC(C)CS(=O)(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2cncnc2)CC1 72102835 JAUGZUMCXUHEOU-IBGZPJMESA-N 408.955 2.823 0 1 HFAF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2)C1 82133322 JGWNBWZVJSPELX-LNLFQRSKSA-N 421.545 2.963 0 1 HFAF CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(C)nc5)nc4c32)CC1 95592029 NQLVCSKRIFKMMQ-UHFFFAOYSA-N 416.485 2.837 0 1 HFAF C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C[C@H](C)O1 100850582 AQGWCGQTYUQYLH-UWVGGRQHSA-N 417.462 2.915 0 1 HFAF COCCNc1ncc(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)c(C2CCCC2)n1 101585204 GWDRCONDPLEGMJ-QAQJKIDYSA-N 414.550 2.862 0 1 HFAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(=O)O)cn3)[C@H](C)C2)c1C 167763478 JQVZWAGDPWSRQH-OAHLLOKOSA-N 418.501 2.888 0 1 HFAF CCOc1ccc(NC(=O)C(=O)CC(=O)c2cn(O)c3cc(C)c(C)cc3[n+]2=O)cc1 377843639 GTVDVSFSDMYFRV-UHFFFAOYSA-O 424.433 2.589 0 1 HFAF Cn1nccc1CS(=O)(=O)Cc1nc2cc(Br)cc(Cl)c2[nH]1 586921529 JVKZRMPDDMIRHC-UHFFFAOYSA-N 403.689 2.827 0 1 HFAF COC(=O)c1cc2nc([C@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2cn1 586934641 CNZZLUZRMXUBOT-ZDUSSCGKSA-N 420.516 2.517 0 1 HFAF CNS(=O)(=O)N1CCC(c2nc3cc(Cl)cc(Br)c3[nH]2)CC1 586955352 WFXRFWOKPFYLJA-UHFFFAOYSA-N 407.721 2.622 0 1 HFAF Cc1cccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 586958613 HMHCHEDEHIONRS-UHFFFAOYSA-N 424.482 2.813 0 1 HFAF COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](C)NC(=O)CCC(=O)O)[C@@H](C2)C3=O 587429160 OBKYLVVMKQLLAX-DYALPIRYSA-N 409.438 2.708 0 1 HFAF CCOC(=O)[C@@H]1CN(C(=O)OCC)CC[C@]12N[C@H]1CC[C@@H]1c1ccc(OC)cc12 962990983 CODTVRIEWWZUCS-PGVBMLAISA-N 402.491 2.781 0 1 HFAF COc1cc2nc(Cl)nc(NS(=O)(=O)c3cccc4c3OCO4)c2cc1OC 1772641153 YMKOEYWKGJENTI-UHFFFAOYSA-N 423.834 2.830 0 1 HFAF CC[C@]1(C)C(=O)[C@@H](CO)[C@@H](c2c(O)c(C)c(C)oc2=O)c2c1oc(C)c(C)c2=O 2356332231 BENLGGSSMMCRCK-DJEJFTSGSA-N 402.443 2.523 0 1 HFAF COc1ccc(OC)c(S(=O)(=O)N2CCC(c3cn4ccccc4n3)CC2)c1 201465303 NBRVGWXYCMWWLI-UHFFFAOYSA-N 401.488 2.920 0 3 HFAF CCOc1cccc(-c2onc(-c3ccccc3F)c2C(=O)NC[C@@H](O)CO)c1 775456 OIFMSYIFZTZSKT-CQSZACIVSA-N 400.406 2.629 0 1 HFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1 4295848 HYOAMMUSDUKGSG-GNSUPJDDSA-N 411.502 2.862 0 1 HFAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCO)c(OC)c1 4296588 CXKNPQNOBGCYCA-IEBWSBKVSA-N 404.850 2.558 0 1 HFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCc3ccccc32)N(C(=O)c2cnccn2)C1 4612086 DDCRBIDVIWRUSN-DSKINZAPSA-N 408.502 2.680 0 1 HFAF CCCc1nc2c3ccccc3nc(NCCc3ccc(S(N)(=O)=O)cc3)n2n1 6805515 YJXCCVFEBOLKDE-UHFFFAOYSA-N 410.503 2.532 0 1 HFAF CCS(=O)(=O)n1cc(C(=O)[C@@H]2CS[C@H](c3cccnc3)N2)c2ccccc21 13737474 SDJLWIFRZRMKAI-QFBILLFUSA-N 401.513 2.821 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1N(C)Cc3c(cc(OC)c4c3OCO4)[C@@]1(C)[C@@H](O)C2 14417779 CUVAOVCIXOPMNR-VJBMBRPKSA-N 413.470 2.803 0 1 HFAF biogenic CC(=O)N1CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccccc2)CC1 82133284 XMQHJKKVPPIEFZ-UHFFFAOYSA-N 407.518 2.684 0 1 HFAF Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccccc5)cc4[C@@H]32)c1 95877718 OYEHFIBBEDJBPJ-NQSCKRDGSA-N 424.526 2.625 0 1 HFAF O[C@H](c1nccs1)[C@H]1CCCN(c2ncnc3cc(N4CCOCC4)ccc23)C1 199431547 GMCJXFMZACJNRH-KXBFYZLASA-N 411.531 2.873 0 1 HFAF CC(C)n1cc(-c2cc(-c3ccc(CC(=O)N4CCOCC4)cc3)cnc2N)nn1 217083897 ULCMBGNUKJEDGE-UHFFFAOYSA-N 406.490 2.572 0 1 HFAF Cc1ncc([C@@H](CNC(=O)[C@H]2CCc3ncsc32)N2CCC(F)(F)CC2)cn1 223942750 OLOYSGAAYHMWMM-GOEBONIOSA-N 407.490 2.860 0 1 HFAF CCCS(=O)(=O)N1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587606038 FXOCSPAIBSWDLL-SFHVURJKSA-N 417.483 2.928 0 1 HFAF N=c1[nH][nH]c2cc(-c3ccc(C(=O)NCCNC(=O)c4ccc(F)cc4)cc3)ccc12 1857578603 AIAPDAKQHMWDTA-UHFFFAOYSA-N 417.444 2.941 0 1 HFAF Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2[nH]1 103695793 QDGLCDRNBBSRLK-UHFFFAOYSA-N 401.492 2.883 0 3 HFAF Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)ccc5o4)CC3=O)ccc12 13439856 FNPPUJYNBUXLTI-UHFFFAOYSA-N 422.876 2.851 0 1 HFAF O=C(Nc1cnn(CC(=O)N2CCC[C@H](OCc3ccccc3)C2)c1)c1ccccn1 14881122 VVGICQBXKSQXME-FQEVSTJZSA-N 419.485 2.738 0 1 HFAF O=C(O)CCNC(=O)[C@H](CCP(=O)(O)O)Cc1ccc(-c2ccccc2)cc1 27619596 WXGHTKLNULXPLS-GOSISDBHSA-N 405.387 2.671 0 1 HFAF C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29547654 HFKZQSLASHSBRA-CWTRNNRKSA-N 406.820 2.916 0 1 HFAF COc1cc2nc(N3CCOCC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82136425 FRZZDWPFAMJBGB-UHFFFAOYSA-N 424.457 2.824 0 1 HFAF CNS(=O)(=O)c1cnc(NC2CCCCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146779806 UUCXPOSSSHGJBS-UHFFFAOYSA-N 415.519 2.581 0 1 HFAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(C5COC5)C[C@H]43)n(CC(F)(F)F)n2)cc1Cl 148089451 LWSKVCMHIJLBTH-ATCWAGBWSA-N 413.831 2.787 0 1 HFAF O=C(Nc1ccc(C2=CCN(C(=O)C3(O)CC3)CC2)cc1)N1Cc2ccncc2C1 167138259 DFSSMNJCGUYRQP-UHFFFAOYSA-N 404.470 2.770 0 1 HFAF COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]1)C2 587247630 VIDCBKWKQNIVIB-QHCPKHFHSA-N 403.486 2.670 0 1 HFAF COc1ccc([C@]2(C(O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587592206 JEQWSDOULVJZIH-CVDCTZTESA-N 424.405 2.577 0 1 HFAF C[C@H]1CO[C@@H](c2ccc(=N)[nH]c2)CN1C/C=C/COc1ccc2c(c1)NC(=O)CC2 1857619534 UJSKIIMXTSGSEQ-BSOFFQDDSA-N 408.502 2.776 0 1 HFAF COc1ccc(N2C(=O)N(C)C(=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1F 1857647403 RDTQWUXSBJWOSS-KRWDZBQOSA-N 404.394 3.000 0 1 HFAF COC(=O)Cc1ccc(OC[C@H](O)CN2CCN(c3cccc(C)c3C)CC2)cc1 1857760626 QMSCYZRNHSRTOC-OAQYLSRUSA-N 412.530 2.581 0 1 HFAF COc1ccc2c3c1O[C@@H]1[C@H](OC(=O)c4cccnc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 2356673932 RYBGRHAWFUVMST-OYJBOQTQSA-N 404.466 2.761 0 1 HFAF O=C(c1cccc(C(F)(F)F)c1)N1CCC(=O)N([C@H](CO)Cc2ccccc2)CC1 13121803 ACTPPJYETBPPRZ-IBGZPJMESA-N 420.431 2.984 0 3 HFAF O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC(Cc2ccc3c(c2)OCO3)=NO1 11788151 DUSMEHLCHCVBIV-JOCHJYFZSA-N 422.481 2.967 0 1 HFAF CN1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2C2CC2)CC1 15001747 MTCQSVPYENSFKP-UHFFFAOYSA-N 406.465 2.733 0 1 HFAF COc1cc(OC)c(-c2oc3cc(OC)c(O)c(OC)c3c(=O)c2OC)cc1O 15271499 ZUKFNEVURLRWAL-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic CCCCCNC(=O)CCNC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26490327 GWAHPQKDTMXRNA-YTACQYDFSA-N 408.539 2.794 0 1 HFAF O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN[C@H](CF)C3)c(F)cc2c1=O 29240007 DNKSGIWPLHFKSS-CYBMUJFWSA-N 417.387 2.715 0 1 HFAF O=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@H](C(F)(F)F)c2cn[nH]c21 49035208 NUEKVEDFVHGFEJ-LBPRGKRZSA-N 413.299 2.919 0 1 HFAF Cc1cn2nc(-c3cc(=O)n4cc(N5CCC(N(C)C)CC5)ccc4n3)cc2c(C)n1 148383276 AKOUNFSILFCWHI-UHFFFAOYSA-N 417.517 2.551 0 1 HFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(C3CCCC3)cc21 219064652 MMHDGVDOEOLCMI-SJLPKXTDSA-N 400.567 2.672 0 1 HFAF Cc1cccc(-c2nnc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)o2)c1 221666839 PRKYEWVCKHGIFQ-UMVBOHGHSA-N 410.434 2.714 0 1 HFAF COc1nccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c12 586951451 VIGPBMDRMXDOGK-UHFFFAOYSA-N 401.492 2.899 0 1 HFAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2c1 587092490 PWEXAWYRMBSFTK-SNVBAGLBSA-N 406.430 2.771 0 1 HFAF CN1CCN(c2ccc3nc(CCN(CCC(=O)O)Cc4ccccc4)[nH]c3c2)CC1 587193197 DZIUJMHVNSUIKG-UHFFFAOYSA-N 421.545 2.834 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCC(=O)NC[C@@H]3CCCO3)cc1)O2 587385373 CHXNSQZBSQWMNP-UWJYYQICSA-N 410.470 2.958 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581303 VVOOUZGVWGBKPX-HTAPYJJXSA-N 406.394 2.777 0 1 HFAF Cc1[nH]c2cc(Cl)c(F)cc2c1CCCN1C(=O)[C@H]2[C@@H](N=CN2C)N(C)C1=O 587631711 JFHJXXCICKJZQY-SJORKVTESA-N 405.861 2.764 0 1 HFAF CCOC(=O)c1coc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)n1 962699988 FEFDEQQHFSSLBL-AAEUAGOBSA-N 402.300 2.698 0 1 HFAF CCOC(=O)Cn1nc(C)c([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1C 962720541 ZVVDVUMFKXCSTQ-QAPCUYQASA-N 409.408 2.798 0 1 HFAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(c2ncc(C3CC3)cn2)C1 1772586982 ZQSWQZHZNQFRSS-CYBMUJFWSA-N 421.505 2.711 0 1 HFAF O=C1N[C@@H]2[C@H](CCCCCc3cn(Cc4ccc(F)c(F)c4)nn3)SC[C@@H]2N1 1772643924 OAHPCLPSVMCOKR-BZSNNMDCSA-N 407.490 2.873 0 1 HFAF O=S(=O)(/C=C/c1ncccc1F)c1ccccc1OCCCN1CCOCC1 1857584794 HFJSWDZLNVWVRV-LZYBPNLTSA-N 406.479 2.766 0 1 HFAF C[C@H](NC(=O)c1ncccn1)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1 1857587268 BSSDOBVLQGSJPB-HNNXBMFYSA-N 402.458 2.994 0 1 HFAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]2[C@]1(C)OC(C)=O 2356449707 VLYRSZRHGKABOD-HFQQBTNDSA-N 406.475 2.958 0 1 HFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCCC3)[C@H](O)[C@@H]2[C@H]1C 2356469932 HTVXSZNLZLEMDG-DYOAIXABSA-N 408.583 2.590 0 1 HFAF COc1cc(C[C@@]2(Cc3ccc4c(c3)OCO4)CO[C@H](O)C2)cc(OC)c1OC 2356786942 TVGVNHRRRDJIGA-RBBKRZOGSA-N 402.443 2.951 0 1 HFAF CC(C)[C@@H](CO)N1Cc2nnn(Cc3ccccc3)c2-c2ccccc2S1(=O)=O 96019387 VRXWKRQOVMZBAF-LJQANCHMSA-N 412.515 2.515 0 3 HFAF O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1 4238338 CNBNTFSWIBDFRN-UHFFFAOYSA-N 403.417 2.818 0 1 HFAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)N1CCNCC1 82082319 DKHZCPAKFQZXEA-INIZCTEOSA-N 406.939 2.650 0 1 HFAF COCCCNC(=O)[C@@H]1CCCN1c1nc(-c2cc(OC)ccc2OC)cs1 82195548 FQLPHJRHVAJKNT-KRWDZBQOSA-N 405.520 2.949 0 1 HFAF CNC(=N)NC[C@]1(C)[C@H]2CC3=C(C(=O)O)[C@@H](O)C[C@]31[C@H](C)C[C@@H]2Cc1ccccc1 85548988 AGPHWDLCBJODIM-YCDBVUEASA-N 411.546 2.787 0 1 HFAF biogenic,in-vitro COc1ccc(C[C@@H]2CCc3cnnn3COC[C@H](Cc3ccccc3)NC2=O)cc1 95898430 ZTXIXZGWFUPFTL-SFTDATJTSA-N 420.513 2.793 0 1 HFAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)c1 586921899 OWYAUNVWUIBDNJ-UHFFFAOYSA-N 410.499 2.703 0 1 HFAF O=C(C[C@@H]1CCS(=O)(=O)C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658076 KBXVAXWXKQURSJ-LBPRGKRZSA-N 418.421 2.807 0 1 HFAF CCOc1ccc(-c2nn(C(=O)C(=O)NC3CC3)c(=O)c3ccccc23)cc1OCC 587672703 YCHXBAHSOHDGKJ-UHFFFAOYSA-N 421.453 2.780 0 1 HFAF COC(=O)C[C@H](C(=O)OC)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808665 PAFUABPFKZTWJT-WUDNQAJYSA-N 402.260 2.690 0 1 HFAF CC(C)(C)C(=O)N1CCOc2nc([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)ccc21 962892450 FRMSLWKEQHDGEG-WMZOPIPTSA-N 413.449 2.681 0 1 HFAF Cc1cc2c(cc1O)[C@](Cc1ccc(C(F)(F)F)cc1)(C(=O)O)N[C@H](C(=O)O)C2 963487763 CYUYBEXPSXQENG-HNAYVOBHSA-N 409.360 2.841 0 1 HFAF Cc1cc2c(cc1O)[C@@H](c1c[nH]nc1-c1ccc3c(c1)OCCCO3)N[C@H](C(=O)O)C2 963512513 WZOMPORSNMUYMS-JTSKRJEESA-N 421.453 2.940 0 1 HFAF Cc1ccc(-c2cn(Cc3ccccc3F)nn2)cc1C(=O)NCCN1CCOCC1 1857611012 KUTXVVCAKYPQFB-UHFFFAOYSA-N 423.492 2.503 0 1 HFAF Cc1cc(O)c2c3c1C(=O)[C@H]1c4c(c(O)cc5cc(O)cc(C)c45)[C@@]3(COC2=O)[C@@H]1O 2356829106 IUUGHXAOEGNPDE-IHLLOCCUSA-N 418.401 2.684 0 1 HFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc(F)cc2Cl)C1 61907724 UAWLVOBNSZSNJJ-QGZVFWFLSA-N 404.891 2.577 0 3 HFAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCOCCO 4055191 KQHDBEFJTFHJDX-QUCCMNQESA-N 418.877 2.566 0 1 HFAF O=C(O)CCC/C=C\C[C@@H]1[C@H](O)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 28226579 CNHVVXWQPVEFPA-LGSHURMZSA-N 401.912 2.959 0 1 HFAF O=C1N[C@H](c2ccccc2)C2(CCN(C[C@H](O)[C@@H]3COc4ccccc4O3)CC2)O1 28760672 WREWYPQXWXRSTM-DZFGPLHGSA-N 410.470 2.503 0 1 HFAF O=C(Cc1nn(CCO)c(=O)c2ccccc12)Nc1nc(-c2ccccc2)cs1 96930082 GSQOLQIVZQMXGO-UHFFFAOYSA-N 406.467 2.694 0 1 HFAF O=C1[C@@H]2CCCN2C(=O)N1CCCCNCCOc1ccc(Br)cc1 96933086 MJZCPOLUOAVBFC-INIZCTEOSA-N 410.312 2.624 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccccc4-c4nc(C)no4)C[C@@H]32)n1 116826010 MHLPBRRUNHDHLH-LPHOPBHVSA-N 404.474 2.803 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587590179 RSFKKPAUGUJQSB-AUSIDOKSSA-N 421.405 2.546 0 1 HFAF COC(=O)C[C@]1(C(C)(OC)OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595060 MKYAEIPOFHIYAM-UWJYYQICSA-N 402.399 2.665 0 1 HFAF COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3OC)nn1)CC2 653720593 KBTQQAXZERUEHZ-UHFFFAOYSA-N 424.501 2.941 0 1 HFAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3[nH]2)CC1 653798381 HDSFLOLSYLRZFQ-GOSISDBHSA-N 408.535 2.933 0 1 HFAF Cc1nc(C)c(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)o1 1772581567 PJMDEFSXAQKKNU-UUFZHILXSA-N 407.521 2.892 0 1 HFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1C[C@H](O)[C@H](O)C1 1772657049 VYYZMFZEQATNPL-CALCHBBNSA-N 419.359 2.619 0 1 HFAF Cn1c(CO[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@H]2F)nc2ccccc21 2356301820 GDZHPCLJXRUSKU-LPHOPBHVSA-N 403.479 2.642 0 1 HFAF Cc1cccc(C)c1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)cc2F)c1N 6998967 BTKZJAHGFNIAED-UHFFFAOYSA-N 400.389 2.646 0 3 HFAF CC(=O)OC[C@@]1(C(=O)[C@H](O)c2ccoc2)[C@H]2CCC=C3C(=O)OC[C@]32CC[C@H]1C 5839657 QOLYTMCBEFPBBC-HIBJQTAUSA-N 402.443 2.741 0 1 HFAF COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2C)cc1OC 27998405 HVBYXSYBAKVVDT-UHFFFAOYSA-N 422.547 2.937 0 1 HFAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2)C1 82133321 JGWNBWZVJSPELX-SCTDSRPQSA-N 421.545 2.963 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(F)cc1 82141433 GMWQINQBKZUEKA-GASCZTMLSA-N 413.497 2.631 0 1 HFAF Cn1cc(-c2cc(OCC(N)=O)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 142077083 MUNDNRROFYNKFQ-IBGZPJMESA-N 403.360 2.730 0 1 HFAF COc1c([C@@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(F)c1-c1cnc(N)nc1 146927518 JANKCESSHUPDMN-MRVPVSSYSA-N 414.832 2.944 0 1 HFAF CN(C)CCN1[C@@H](c2ccc(F)cc2)c2ccc3cccnc3c2NS1(=O)=O 205637496 CZCZVKGJZGFAQH-FQEVSTJZSA-N 400.479 2.997 0 1 HFAF Cc1csc([C@@H]2O[C@@H](C)Cn3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)n1 209511939 CNCKYRDNFIDMGV-ORAYPTAESA-N 422.510 2.979 0 1 HFAF CC(C)(CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 212145846 PXKVKXNFNVGBRV-UHFFFAOYSA-N 416.478 2.581 0 1 HFAF COc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226088856 WNJSCEJENCDUIT-CENXUZMRSA-N 424.354 2.815 0 1 HFAF COC(=O)c1cnn(CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1 587657500 YEMVYIGDOBYEPN-UHFFFAOYSA-N 424.363 2.665 0 1 HFAF O=C([C@@H]1CCc2nncn2C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587659217 ZSYVFLVKJIQSGS-CYBMUJFWSA-N 407.380 2.836 0 1 HFAF O=C(O)[C@H]1[C@H](c2nc3c(Br)ccc(Br)c3[nH]2)[C@H]1C(=O)O 587970599 LCAFFVWFZCXRKD-POBXSPIYSA-N 404.014 2.587 0 1 HFAF COc1cc(Nc2nc3c(N4CCC[C@H]4CO)ncnc3s2)cc(OC)c1OC 653817121 FCQRAGAWNCOGCD-LBPRGKRZSA-N 417.491 2.817 0 1 HFAF CN1CCN(CCCOc2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 1772634508 GGOVLMPVWSZRDQ-UHFFFAOYSA-N 410.470 2.888 0 1 HFAF COc1ccc(CNC(=O)[C@@H]2O[C@H](CCN3CCc4ccccc4C3)CC[C@@H]2O)cc1 2356326386 WRUJYDQZJQGMRF-KMDXXIMOSA-N 424.541 2.668 0 1 HFAF OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(Nc4ccccc4)ncnc32)O1 61908345 BCGHIUACPOBIKQ-VQTJNVASSA-N 416.485 2.962 0 3 HFAF O=P(O)(O)C(O)(c1ccc(Oc2cccc3c2CCCC3)cc1)P(=O)(O)O 27657714 GDOHSOOXTKYNBT-UHFFFAOYSA-N 414.287 2.816 0 1 HFAF COc1ccc(NS(=O)(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)nn1 27994401 FAFOAFTWJYTZIP-UHFFFAOYSA-N 414.468 2.652 0 1 HFAF CN[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2C1=O 28523157 CUUMKKLQAZHRPL-GVUXCTFGSA-N 403.475 2.656 0 1 HFAF CN(C)C(=O)c1cn(C)c(=O)cc1Nc1ccc(I)cc1F 28821857 GWKDRZYNFAKCFG-UHFFFAOYSA-N 415.206 2.574 0 1 HFAF COC(/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12)OC 49785961 IHLICQZFMFYTOA-ODJYOQRJSA-N 420.502 2.690 0 1 HFAF CCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1sc(NC)nc1C 95604147 IMJBYEMGFQYCFQ-UHFFFAOYSA-N 404.521 2.904 0 1 HFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@H](CO)O1)c1ccc(F)cc1 95676220 UXWKWPDPCRHNPI-AABGKKOBSA-N 406.498 2.551 0 1 HFAF CC(C)(C)c1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1 96286184 YWRADPUGRXUVRV-CSEOROSGSA-N 420.933 2.743 0 1 HFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4ccccc4-c4ncccn4)C[C@@H]32)n1 145515694 IYMMQDYNDIQIHJ-PXNSSMCTSA-N 400.486 2.901 0 1 HFAF CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CC[C@H](O)C[C@H]3N)nc21 253636574 RXGQFYCBXVUJTL-RRFJBIMHSA-N 401.902 2.896 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)[C@H](OC=O)C[C@]12O 257609502 WPPUBSWJDJKYDK-MNFMQGEWSA-N 418.530 2.756 0 1 HFAF COC(=O)c1cc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2cn1 586946069 QTVWERIVTSQQGX-UHFFFAOYSA-N 418.456 2.545 0 1 HFAF CCOc1n[nH]c(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)c1Br 586980384 WUJOUOJKVQAQEY-UHFFFAOYSA-N 417.267 2.870 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2c1 587076885 YOXFYXJZLZTDPH-UHFFFAOYSA-N 402.867 2.714 0 1 HFAF O=S(=O)(c1ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2c1)N1CCOCC1 587174723 KSOFXONXZZSKIV-UHFFFAOYSA-N 414.462 2.795 0 1 HFAF Oc1nc(O)c(I)c(-c2nc3c(Cl)c(Cl)cnc3[nH]2)n1 587181718 ANQYHYILAWQJFI-UHFFFAOYSA-N 423.985 2.738 0 1 HFAF Oc1nc(O)c(I)c(-c2nc3c(Cl)cnc(Cl)c3[nH]2)n1 587182720 RJSORSSRDPNOEX-UHFFFAOYSA-N 423.985 2.738 0 1 HFAF Nc1ncc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c(O)n1 587254189 VRQTYCJRIZNUMC-UHFFFAOYSA-N 416.850 2.762 0 1 HFAF CCOC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)CC(=O)c2cc(C)cc(N)c2O1 587410502 WZGUMSQUOOZNIO-QFIPXVFZSA-N 411.410 2.689 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(COC14CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O 587441657 GTEDIYUFUFYQEX-NYHFZMIOSA-N 401.459 2.981 0 1 HFAF CCCc1c(O)ccc2c1O[C@H](c1ccc(S(=O)(=O)NCCCO)cc1)CC2=O 587485148 JJMCKYVANGJENN-FQEVSTJZSA-N 419.499 2.712 0 1 HFAF CCCc1c(O)ccc2c1O[C@](C)([C@H](C(=O)OCC)[C@H]1CCS(=O)(=O)C1)CC2=O 587494791 YUEUCNGMUIUYBB-FPSMJMQUSA-N 424.515 2.683 0 1 HFAF CCOC(=O)CCOCCCOCCc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587566211 ARXPEUJAPSWPBU-UHFFFAOYSA-N 412.870 2.922 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nc(O)c(C(N)=O)cc32)N1 587745757 GMTIHTZFPCZFSD-ZRNGKTOUSA-N 420.282 2.902 0 1 HFAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2cccnc2)(c2cnccn2)N1 962722474 XLQLVGGVXXFPNG-LPHOPBHVSA-N 418.350 2.920 0 1 HFAF CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4cccc(Cl)c4)CC3)n2)c1 1772595649 JOXGMHOMGKFDRJ-UHFFFAOYSA-N 423.908 2.955 0 1 HFAF CCC(=O)CC[C@H](O)C=C[C@@H]1[C@H](OC(C)=O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)OC 2356805419 VIGLUEOSPLBVCN-MLBCHFTJSA-N 424.534 2.881 0 1 HFAF C[C@]1(c2nnnn2Cc2ccccc2)CCC(=O)N1c1ccc(N2CCOCC2)cc1 169305403 LPKHPBGTIZYIFW-HSZRJFAPSA-N 418.501 2.600 0 3 HFAF Cc1nc2ccc(S(=O)(=O)NCC(=O)N(C)Cc3ccccc3F)cc2s1 201452040 FNBKOFBYGJGKCG-UHFFFAOYSA-N 407.492 2.681 0 3 HFAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 5444659 WLSHBMZDASMLPX-JTDSTZFVSA-N 418.515 2.555 0 1 HFAF CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC 27100857 YEQAIABTGKYTAZ-QZTJIDSGSA-N 420.506 2.745 0 1 HFAF Cc1nn(C)c(NC(=O)CNCCCN2CCCCC2)c1C(=O)c1ccccc1F 29389048 ZQCKFYAEYNMUBV-UHFFFAOYSA-N 415.513 2.503 0 1 HFAF COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C)[C@H]3C)n2)cc(OC)c1OC 64453957 YPKLAWUGDWZBMV-OUCADQQQSA-N 416.478 2.687 0 1 HFAF in-vitro CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3ccc(O)cc3)cs2)CC1 82193729 FPPYDHKJAJBGCA-UHFFFAOYSA-N 404.492 2.665 0 1 HFAF CC[C@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82208401 BPUDUDKPFZRSEN-KRWDZBQOSA-N 408.433 2.654 0 1 HFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3F)cnc2O[C@H]1CN(C)C 95716852 BAHHXHYBMMJGFL-MDOVXXIYSA-N 401.482 2.669 0 1 HFAF COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899360 FJDNYMFDFWHZHG-WELBPKCISA-N 418.490 2.698 0 1 HFAF CC(=O)OCC1(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)CCCC1 101678147 NDCKANYNIKLPRI-UHFFFAOYSA-N 406.866 2.939 0 1 HFAF COC(=O)CCc1cccc(-c2nc(OC)[nH]c(=NCCc3ccc(F)cc3)n2)c1 473162460 CEUXMTTXPNHNNL-UHFFFAOYSA-N 410.449 2.868 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(C(C(O)(O)C(F)(F)F)=COc4ccccc41)[C@@H](C2)C3=O 587423711 YQYXIUSNMDRZHM-ORAYPTAESA-N 420.339 2.858 0 1 HFAF Cc1nc2nc(O)nc(O)c2cc1[C@@H](c1ccco1)[C@@H]1C(=O)Oc2ccccc2C1=O 587560755 JWLHSAWXNHFUPM-IRXDYDNUSA-N 417.377 2.887 0 1 HFAF COC(=O)c1c(CNC(=O)OCc2ccccc2)[nH]c2ccc(S(C)(=O)=O)cc12 587650684 RAZGPHMEYAEVDP-UHFFFAOYSA-N 416.455 2.784 0 1 HFAF COc1cc([C@@H]2C[C@@H](O)C[C@@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC)c1O 2356775735 AHXPKSKSYBVQBI-JZXOWHBKSA-N 420.458 2.657 0 1 HFAF O=C(NCCOc1ccccc1)[C@@H]1C(=O)Nc2ccccc2C(=O)N1C1CCCCC1 199248627 LUNYLNBOHIKWNF-OAQYLSRUSA-N 421.497 2.977 0 3 HFAF CC(C)CC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC(Cc3ccc4c(c3)OCO4)=NO2)C1 11840666 PLOIDCYSIKCPMZ-IERDGZPVSA-N 400.475 2.957 0 1 HFAF O=CNCCCCN(CCCNC(=O)c1ccccc1)C(=O)/C=C/c1ccccc1 13385728 IGTCYLQHMDCGHA-CCEZHUSRSA-N 407.514 2.875 0 1 HFAF COc1ccc(I)cc1Cc1cnc2nc(N)nc(N)c2c1C 13646406 CFTCUSCIZZTKPF-UHFFFAOYSA-N 421.242 2.702 0 1 HFAF CN1CC[C@]2(CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)C1 26377883 XZSUYNSXCWZUAL-NRFANRHFSA-N 403.429 2.845 0 1 HFAF CCOC(=O)C[C@H](NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1 26472722 VJQZPCFDERQAOK-SFHVURJKSA-N 410.474 2.500 0 1 HFAF Cc1ccc(Cn2cc(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 84619136 FFACMOFSJMWATH-NRFANRHFSA-N 410.428 2.635 0 1 HFAF CS(=O)(=O)c1ccc([C@H](CC2CCCC2)C(=O)Nc2ncc(C(N)=O)s2)cc1 95552547 BKGFGLDBJAEGQW-HNNXBMFYSA-N 421.544 2.948 0 1 HFAF CCn1c(C)nc2c(c1=O)CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 169711759 ZQMAOFFNOKIBOH-UHFFFAOYSA-N 419.464 2.687 0 1 HFAF Cc1c(Cl)cc(Br)c2nc(CCc3nc(N4CCCC4)nn3C)nn12 210686730 DRKSIMHTHGXLDU-UHFFFAOYSA-N 424.734 2.968 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2ccc(F)c(N3CCC[C@H](N)C3)n2)n1 211007678 QWHXPSFXFFFSPL-HNNXBMFYSA-N 404.453 2.648 0 1 HFAF CC1(C)[C@H]2CC[C@H](COc3cc(F)c(C(=O)NS(N)(=O)=O)cc3Cl)[C@@H]1C2 216201214 YALVXTDOSGMSDH-SCVCMEIPSA-N 404.891 2.864 0 1 HFAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587229359 ALANKBASBSSQDV-CVEARBPZSA-N 424.505 2.659 0 1 HFAF Cn1ccnc1C1(c2nccn2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578785 RURLLOACEAPFTL-QGZVFWFLSA-N 402.410 2.765 0 1 HFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N[C@@H]1CCS(=O)(=O)C1 587867455 ZTZUHLRLCSHXTO-CYBMUJFWSA-N 417.409 2.712 0 1 HFAF Cc1c(O)ccc2c1[C@@](c1ccc(CN3CCOCC3)cc1)(C1CC1)N[C@H](C(=O)O)C2 963468686 IMWRQEVWEJGVAZ-SQJMNOBHSA-N 422.525 2.785 0 1 HFAF Cc1noc(C)c1-c1ccc2c(c1)[C@](c1ccccc1)(N1C[C@@H](O)C[C@H]1CO)C(=O)N2 1772599163 GTXKLIRENBGZEF-JXQFQVJHSA-N 419.481 2.582 0 1 HFAF Cn1cc(-c2ccnc(O)c2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1 1772620160 FVPGGLSJCDWMGF-VOTSOKGWSA-N 419.485 2.672 0 1 HFAF CO[C@@]12CC[C@]3(CO1)[C@@H](CC[C@@H]1[C@@H]3C[C@@H](O)[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]13O)C2 2356644435 GFPPTQYNSHRMQH-GJQWTTRASA-N 418.530 2.567 0 1 HFAF O=C1N[C@@H](c2ccc(C(=O)O)cc2)[C@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 715648 KBZBEKGQOGPORY-BFQNTYOBSA-N 414.361 2.550 0 1 HFAF O=C1N[C@@H](N2CCCC2)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@@H]2c1ccccc1 26954742 JLFMFPCYQYWJTB-BVSLBCMMSA-N 400.482 2.562 0 1 HFAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2nc(-c4ccccc4)ncc2C[C@]3(O)[C@H]1C5 26992705 XUUWKSLSKQMXRE-NBTDEQPMSA-N 413.477 2.768 0 1 HFAF CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N(C)C)cc3)nc1-2 53099278 OGRGRBGYCZWQRA-UHFFFAOYSA-N 405.506 2.880 0 1 HFAF COc1cc2nc(NC[C@@H](O)CO)nc(NCc3ccc(Cl)cc3)c2cc1OC 82126597 AZBDAQCRCRTNPB-CQSZACIVSA-N 418.881 2.678 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N[C@@H](C)CO 82213330 MTHYBIVFMTVUKO-FXOYUFBISA-N 416.562 2.933 0 1 HFAF COc1ccc(/C=C/C(=O)O[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC 95589817 IBVUAPUEPHUIGA-OSICKASQSA-N 416.426 2.973 0 1 HFAF Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1 101393825 KCRUDDASSAEKRZ-NQSCKRDGSA-N 420.575 2.961 0 1 HFAF C[C@@H](O)[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O 113661064 RKCCAOCGJCIIMY-XCLFUZPHSA-N 409.417 2.645 0 1 HFAF COc1ccccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142872389 IIOUXJJBJJESOH-SFHVURJKSA-N 420.465 2.936 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3C[C@H]4C[C@H](C3)O4)cc2OC)ncc1C(F)(F)F 169705174 GKWSOSXWATWHHJ-VXGBXAGGSA-N 423.395 2.903 0 1 HFAF N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(C(F)(F)F)n32)C1)Cc1ccccc1 299869505 UURYOMLMEKMKOR-ARFHVFGLSA-N 407.440 2.593 0 1 HFAF CCOC(=O)C[C@]1(C(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798987 QQPBLQPQCPROKP-BTDLBPIBSA-N 402.260 2.834 0 1 HFAF CC(=O)Nc1cc(F)ccc1-c1csc(-n2c3c(c4c2OC(=O)C4)CC(=O)O3)n1 587945389 OCTIGFHTXRYURB-UHFFFAOYSA-N 413.386 2.621 0 1 HFAF C[C@]1(c2ccc(-n3nnc(CO)c3CO)cc2)c2c(F)cccc2C[C@@H]2CCCN21 963113745 ZRYBJQNQRBHDBT-MBSDFSHPSA-N 408.477 2.675 0 1 HFAF CCc1cc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)n(C)n1 1772569695 CGRINOQDQPTZNQ-FHGNATFXSA-N 420.564 2.583 0 1 HFAF COc1n[nH]c2cc(NC(=O)N[C@H](COC(F)F)c3ccccc3)nc(CO)c12 1772578485 RSXXKOCQSBADAY-CYBMUJFWSA-N 407.377 2.561 0 1 HFAF COc1ccccc1/C=C(/NC(=O)c1ccccc1Cl)C(=O)N1CCOCC1 727288 MIJDQSYYBGBLHI-NBVRZTHBSA-N 400.862 2.978 0 1 HFAF CCCCc1ccc(Nc2nc(OC)c3ncn([C@@H]4C[C@@H](O)[C@H](CO)O4)c3n2)cc1 1648700 OTROSNUIYVJQDG-IKGGRYGDSA-N 413.478 2.562 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N[C@@H](C)CN(C)C 4040643 GDSFUGRKVZURRA-YTJPUZGESA-N 424.545 2.919 0 1 HFAF CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)Cc2ccc(-c3ccccc3)cc2)C1 4546829 SGJUDEXBQXFYDV-GOTSBHOMSA-N 424.541 2.791 0 1 HFAF Cc1cccc(Cl)c1Nc1nc2ccc(N(C)C[C@@H](O)CO)nc2n2cncc12 13582092 NXXQJGWEAARZTQ-CYBMUJFWSA-N 412.881 2.772 0 1 HFAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4ccncc4)CC3)c(F)cc2c1=O 26943437 UDEJRXJBOAPJTO-UHFFFAOYSA-N 408.433 2.895 0 1 HFAF CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(OC)c(O)c3)n2)c1 35943403 WSBZTACKILNUKD-UHFFFAOYSA-N 413.409 2.942 0 1 HFAF O=S1(=O)C[C@@H](N2CCC(Cc3ccccc3)CC2)[C@@H](COCc2ccccc2)N1 72141283 VNFZJJPHPKFXEE-DHIUTWEWSA-N 414.571 2.828 0 1 HFAF CCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OC[C@H]2CCCN2C)cs1 82069259 LTDNGNPXBGLBOX-IAGOWNOFSA-N 401.532 2.684 0 1 HFAF NCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82080948 JQWXHJUIHWMDTQ-KRWDZBQOSA-N 410.499 2.730 0 1 HFAF O=C(c1nn(C2CCCCC2)c2c1CS(=O)(=O)c1ccsc1-2)N1CCOCC1 112940610 SUENWRGZWCPLSE-UHFFFAOYSA-N 421.544 2.877 0 1 HFAF C[C@@H]1Cc2cc(C(=O)[C@@H]3C(=O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1 169689941 UZTXTLCBLZHWOG-HCAQKZJRSA-N 409.438 2.734 0 1 HFAF Cc1cc(NC(=O)Cc2cccc3ccccc23)n([C@@H]2NC(=O)[C@H]3CCC[C@H]3N2)n1 214065614 FGEYMMGHRDKFHH-YYDVJCTNSA-N 403.486 2.870 0 1 HFAF O=C(c1ccc(-c2ccc3scnc3c2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 218682471 BPBUDVIJYFCWSO-UHFFFAOYSA-N 407.495 2.773 0 1 HFAF CC(C)Oc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=C[C@@H](C)[C@H](C)OC2=O 253778912 KGRLLHALCHHSOF-JGJJRYOWSA-N 404.459 2.625 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc([C@H](N)N=O)cc2[nH]1 586965623 TZLLCBVTKMBEBO-QGZVFWFLSA-N 411.495 2.744 0 1 HFAF COC(=O)C(=O)c1c(-c2ccc(OC)cc2F)[nH]c2ccc(S(C)(=O)=O)cc12 587649329 HTOIGGKYYOIWOL-UHFFFAOYSA-N 405.403 2.742 0 1 HFAF O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCNCCCNC1CC1 1857538722 PSXQBXUEIMZOMA-UHFFFAOYSA-N 408.546 2.537 0 1 HFAF CN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1 2356286174 XNLVRPHXNSZDSD-UFYCRDLUSA-N 419.616 2.869 0 1 HFAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4cc(OC)c(O)c(OC)c4)OC(=O)[C@@H]23)ccc1O 2356431200 GVZDMHMTKCLEIO-HAQQEMLFSA-N 402.399 2.725 0 1 HFAF CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCN(c2ccccn2)CC1 20869402 NKFUNJCQTNOUOT-UHFFFAOYSA-N 406.534 2.924 0 3 HFAF COC(=O)[C@]1(C)N[C@H](c2ccc(SC3CCCCC3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 36386534 WPYXUKDADDZPAA-OZQHCQBDSA-N 416.543 2.918 0 3 HFAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)Cc2ccccc2OC)C1 4612167 POLYNMATZVFEFR-RTBURBONSA-N 422.591 2.893 0 1 HFAF O=C(OCN1C(=O)C2=C([C@H]3CC[C@@H]2C3)S1(=O)=O)c1c(Cl)cccc1Cl 13898006 AAEYGVNCMBCJDC-BDAKNGLRSA-N 402.255 2.964 0 1 HFAF O=C(NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)c1ccc[n+]([O-])c1 14995311 FBSRFUVHHZCCAP-QFIPXVFZSA-N 407.445 2.825 0 1 HFAF CC(=O)OCC(=O)n1c2c(c3ccccc31)CCN1C[C@@H]3[C@H](CC1=O)C2=CO[C@@H]3C 15269102 GKGRAAGFOZVDKO-BVGQSLNGSA-N 408.454 2.625 0 1 HFAF biogenic CS(=O)(=O)c1ccc([C@@H](C[C@@H]2CCC[C@@H]2O)C(=O)Nc2cnccn2)cc1Cl 38730893 LAJNDONYHWQOLP-LZWOXQAQSA-N 423.922 2.807 0 1 HFAF CN1CN(C)c2nc3n(Cc4ccccc4)c(O)c([C@@H]4C=CCCC4)c(=O)n3c2C1=O 40466750 MZYFCPKOQUFIBT-MRXNPFEDSA-N 419.485 2.553 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CC[C@H](c3ccccc3)CN2C1 40554890 FFACKXCRRFJKIU-JKSUJKDBSA-N 400.910 2.749 0 1 HFAF CN1CCc2nc(C(=O)N3CCC(NC(=O)c4ccc(Cl)s4)CC3)sc2C1 66099998 AAQXOTNIGNKXIK-UHFFFAOYSA-N 424.979 2.881 0 1 HFAF CN1C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95892262 NZAUZBATINCGFL-WDYCEAGBSA-N 416.474 2.671 0 1 HFAF Cn1cccc1/C=C1\CCCc2c1nc1c(c2-c2cccn2C)c(=O)n(C)c(=O)n1C 96923281 WXIJXVJAKOXZOA-CCEZHUSRSA-N 415.497 2.853 0 1 HFAF CNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)n2)cc1 103252846 HARBDNRHGGVYDE-UHFFFAOYSA-N 409.393 2.715 0 1 HFAF Cc1cc2cc(-c3nc(-c4cccc5c4CCN5CC(N)(CO)CO)no3)ccc2o1 114101283 KSSGBGXKTUDGFI-UHFFFAOYSA-N 420.469 2.503 0 1 HFAF O=C1CC[C@H](COc2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)N1CCO 143275246 HCGUWSCVWHBWFH-ZUOKHONESA-N 407.388 2.827 0 1 HFAF NC(=O)c1ccc(N[C@@H]2CNC[C@H]2c2cccc(C(F)(F)F)c2)c2cncnc12 143719332 SFFJZCPGYSFVNX-WMLDXEAASA-N 401.392 2.915 0 1 HFAF CCCCCNC(=O)CCNC(=O)[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253770786 GWAHPQKDTMXRNA-VGMBJLMVSA-N 408.539 2.794 0 1 HFAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(N)ncnc3[nH]2)C[C@@H](C)O1 586969085 GHOFJLXLFVNTNM-VXGBXAGGSA-N 422.518 2.784 0 1 HFAF CS(=O)(=O)N(c1cccc(-c2cc3c4c(cccc4n2)CC3)c1)S(C)(=O)=O 587216970 RXPZJXBVLKFCLP-UHFFFAOYSA-N 402.497 2.726 0 1 HFAF CCOC(=O)CCCC(=O)NC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573614 TUHMHCKBGIQFOL-YLJYHZDGSA-N 413.426 2.572 0 1 HFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CCCN1S(C)(=O)=O 587863951 UQALBWBRZZMWKI-AWEZNQCLSA-N 417.409 2.642 0 1 HFAF CC[C@@]1(C)CC(=O)N(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O 653730417 CAHFQENJPDCRIF-IBGZPJMESA-N 412.317 2.817 0 1 HFAF O=c1nc(O)ccn1C[C@H]1C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 653835440 FSUYJENWIIBHJO-BHIFYINESA-N 422.481 2.909 0 1 HFAF Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857585262 QOXWAIMPYVSEEV-UHFFFAOYSA-N 409.412 2.970 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](O)C(C)(C)O4 1911586792 WLMWHSDZYWXCHH-AABGKKOBSA-N 412.438 2.898 0 1 HFAF COC(=O)C1=C2Nc3cc(O)ccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(C)=O)(C1)[C@H]23 2356658211 KINNGRYIALGMHS-VHQKCTGVSA-N 412.486 2.692 0 1 HFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccccc1 198622620 IOZZLQMRHLODBS-LEWJYISDSA-N 405.498 2.599 0 3 HFAF O=C(c1nnc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)C2)N1CCCCC1 205233115 MWEKEOPWHFRESI-UHFFFAOYSA-N 409.412 2.819 0 3 HFAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N(C)C 1550856 KJEZELOIMUVVFM-UHFFFAOYSA-N 422.529 2.866 0 1 HFAF CNc1nc(Cl)nc2c1ncn2C[C@H](COC(C)=O)COC(=O)c1ccccc1 27652739 RFFFGTVHUIGTQC-CYBMUJFWSA-N 417.853 2.558 0 1 HFAF CC(C)C[C@H](/C=C/CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 28095756 QDSAUGWSENIMFL-KKGKNSNXSA-N 401.507 2.750 0 1 HFAF CC(=O)Nc1ccc(C2CCN(c3[nH]c(=O)[nH]c(=O)c3Cc3ccccc3)CC2)cc1 28708041 DJGWTADMQRGIOY-UHFFFAOYSA-N 418.497 2.996 0 1 HFAF Cn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2 28956648 KXCHWLYWUDXJHT-GFCCVEGCSA-N 402.367 2.562 0 1 HFAF CNCCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 58591197 GODROWZWKNTCQM-UHFFFAOYSA-N 420.513 2.578 0 1 HFAF CC[C@H]1CN(c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)CC[C@@H]1C(=O)O 64447921 MQOJTCBESRAKQA-JSGCOSHPSA-N 416.478 2.689 0 1 HFAF O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@@H](c2c(Cl)cccc2Cl)N1 95582864 IYUDSNPHEYAMMH-VHSXEESVSA-N 412.214 2.793 0 1 HFAF CS(=O)(=O)c1ccc([C@H](C[C@@H]2CCOC2)C(=O)Nc2cnccn2)cc1Cl 95586868 FCJWBSWAOPKNOK-JSGCOSHPSA-N 409.895 2.682 0 1 HFAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)C5CCC5)C[C@@H]34)cc2)c1 95797551 ZYPUCDRWDCVNHM-ZDXQCDESSA-N 420.509 2.660 0 1 HFAF C[C@@H](O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c(C2CCCC2)n1 101585133 AMSDAXGEMBQOCX-HXWXUDJISA-N 414.550 2.596 0 1 HFAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCC(O)CC3)C2=O)cc1 103243751 XDCITUNUXIOONR-UHFFFAOYSA-N 409.486 2.617 0 1 HFAF COc1ccc(-c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)c(F)c1 205633213 SJTAQJTXNNWMAB-UHFFFAOYSA-N 407.401 2.797 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3nc(C)ccc3C)c(=O)n(C)n2)nc1 218538212 APXXNNUAPDBARH-AEFFLSMTSA-N 421.501 2.990 0 1 HFAF COc1cc(C[C@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)ccc1O 238770127 MWGFEKLYOCGIRU-CKJXQJPGSA-N 404.459 2.965 0 1 HFAF CC1=C[C@H]([C@H]2O[C@@H]3CCCN4[C@H]([C@@H]5C[C@H](C)C(=O)O5)CCC[C@H]4[C@H]3[C@@H]2C)OC1=O 238776127 PXTQVJAGAFWQEI-BYQYYYTHSA-N 403.519 2.846 0 1 HFAF O=C(O)CNS(=O)(=O)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587532526 NTJJHLVFCHGFBR-IBGZPJMESA-N 415.467 2.635 0 1 HFAF Cc1c(F)ccc2c1[C@](C)(Cn1cnc3c(nnn3Cc3ccccc3)c1=O)NCC2 962094488 SWDYYHUUBMJVFZ-QHCPKHFHSA-N 418.476 2.545 0 1 HFAF CCOC(=O)[C@H](C[C@@]1(C)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21)C(C)=O 962631415 KSNIZDCFCARFSV-SNUQEOBHSA-N 417.380 2.558 0 1 HFAF COc1cc2c(c(OC)c1OC)OC[C@@H]1[C@H]2c2cc3c(cc2C[C@H]1CO)OCO3 28217914 VDBATIDSTPLZTQ-ODYMNIRHSA-N 400.427 2.746 0 1 HFAF COc1ccc(S(=O)(=O)n2nc(OC(=O)c3sccc3Cl)cc2N)cc1 45255103 RSQJHEYIINSNTL-UHFFFAOYSA-N 413.864 2.645 0 1 HFAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CN1CCC(O)CC1 73163843 YEIWFWRYPGZKDQ-HXUWFJFHSA-N 419.468 2.977 0 1 HFAF O=c1n(Cc2nc(-c3nccs3)cn2CCCCO)c2cnccc2n1C1CC1 95589803 JIEZEHMULUAUDY-UHFFFAOYSA-N 410.503 2.674 0 1 HFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)C2CCC2)CC1 95865327 QSMKFUVEAIGHKC-HXUWFJFHSA-N 411.546 2.826 0 1 HFAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1 95901946 BVQWYDMOVFWUGX-RWCSOYMTSA-N 412.442 2.888 0 1 HFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(-c2ccco2)cc1 143877554 IKMYIGLPUUEJTB-UHFFFAOYSA-N 406.485 2.578 0 1 HFAF CC(C)(O)CNC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704131 WUASJGDLFRRAKD-QGZVFWFLSA-N 415.444 2.850 0 1 HFAF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21Cc2cnncc2C1 201268886 VCUBDGIUVJKIQN-DEOSSOPVSA-N 408.465 2.701 0 1 HFAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)C[C@H]1CCCO1 223900651 YYNGHIZNXQFFQF-DLBZAZTESA-N 402.516 2.596 0 1 HFAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C/C(=O)N(C)CCO)[C@H](C)[C@@H]3[C@@H](O)C[C@H]12 238760755 WWNAKNLFTIEHKX-BCQRAFRTSA-N 421.578 2.776 0 1 HFAF C[C@@H]1[C@@H](NC(=O)C2CCC(C/N=c3/c(N4CCCC4)c(O)c3=O)CC2)CCC[C@H]1C 299872688 MBVJVTIXHJSHNG-NDESRQDRSA-N 415.578 2.876 0 1 HFAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438198 NMOTUGKCHLVXED-ZCCHDVMBSA-N 417.458 2.611 0 1 HFAF CN(C)C(=O)c1ccc2c(c1)[C@]1(C=CN(CCC(=O)O)c3ccc(F)cc31)NCC2 962931475 NQCUHHRJLAGIKM-QHCPKHFHSA-N 409.461 2.725 0 1 HFAF O=c1c([C@@H]2NCCc3nc4ccccn4c32)c(N2CCCCCC2)nc2ccccn12 962981933 HXDMLIJEZLIJCG-NRFANRHFSA-N 414.513 2.958 0 1 HFAF CN1C(=O)C[C@@H]2CN[C@@](C)(CC(=O)Nc3ccc4nc(O)[nH]c4c3)c3cccc1c32 963017538 CUMNXHGLXVNJSF-IPQOISQHSA-N 405.458 2.566 0 1 HFAF O=C(NCc1ncccc1F)c1cnc(C2CN(CCc3nc4ccccc4[nH]3)C2)o1 1857561864 FWZJTFLZZMGVJK-UHFFFAOYSA-N 420.448 2.657 0 1 HFAF C[C@@H]1CN(C(=O)c2nsc3cc(N=c4[nH][nH]c5cccnc45)ccc23)C[C@@H](C)O1 1857578980 CLYLXPWSTOHYFP-VXGBXAGGSA-N 408.487 2.983 0 1 HFAF COc1cc(O)c(C(N)=O)c2oc(C(=O)N3CCN(c4ccccc4)CC3)c(C)c12 1857650440 DSSHLMLLAHPPOS-UHFFFAOYSA-N 409.442 2.517 0 1 HFAF CC(=O)OCC1=C[C@H](O)C[C@]2(C)[C@@H]1CC[C@H]1C[C@H]3C[C@@]12CC[C@]3(O)COC(C)=O 2356336382 MFGBRRYIFWHNIZ-IXEBNVAOSA-N 406.519 2.757 0 1 HFAF CC[C@H](O)C[C@@H]1CC[C@H](O)[C@H](C)C(=O)O[C@@H](CC)C[C@H]2CC[C@@H](O2)[C@H](C)C(=O)O1 2356407792 LCVDIZRTXONOQH-KKVRMWHZSA-N 414.539 2.746 0 1 HFAF C[C@@]1(CO)[C@H]2Cc3sc(NC(=O)C4CCC4)nc3[C@H](CC(=O)O)[C@@]2(C)CC[C@H]1O 2356820163 FIUBOQIGOFBUDN-CANNFGDBSA-N 422.547 2.772 0 1 HFAF COc1ccc([C@]2(O)c3ccccc3C(=O)N(C)[C@]2(O)c2ccc(OC)cc2)cc1 1648552 PAGDRAMRAMMAND-ZEQRLZLVSA-N 405.450 2.871 0 1 HFAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)c1ccccc1OC 27564349 ZLNYLMLBEWFAKH-WOVRKYNSSA-N 404.503 2.932 0 1 HFAF CCOC(=O)N1CC[C@H]2c3c(nc(-c4cccc5c4COCO5)[nH]c3=O)S[C@H]2C1 28524491 AFUNLNDYNHXVMA-DOMZBBRYSA-N 415.471 2.724 0 1 HFAF Cc1cccc(NC(=O)OCc2ccccc2)c1C(=O)N[C@@H](CC(=O)O)C(=O)CF 28825300 USKFXMVLJQGYBN-INIZCTEOSA-N 416.405 2.855 0 1 HFAF O=S1(=O)CCC[C@H]2Nc3ccnn3[C@@H](c3ccc(F)c(Br)c3)[C@@H]21 29309831 LDODHLJYKDEZAM-VHDGCEQUSA-N 400.273 2.745 0 1 HFAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(C)=O)CC1 34987867 OZLDPHAUPZQUFS-OAHLLOKOSA-N 416.497 2.716 0 1 HFAF COCC(=O)Nc1ccc(N2C[C@@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1 113063110 BKDSZEWNGUNWLC-CYBMUJFWSA-N 423.878 2.742 0 1 HFAF C[C@@H]1Cc2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc3n2C)CN1 142042015 MJYVLXJNBLWIFZ-CQSZACIVSA-N 419.460 2.872 0 1 HFAF CCCc1nc(C)cc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1 167073615 SWCKPKKKCDCFBM-HDICACEKSA-N 417.517 2.527 0 1 HFAF NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]1OCc2ccccc21 209411165 ORNHFOFQEJYMMA-PMACEKPBSA-N 413.905 2.677 0 1 HFAF Cc1ncsc1CNc1nc(-n2ncc3ccncc32)nc(N)c1Br 217100325 HOAHNWHRWZOBLC-UHFFFAOYSA-N 417.296 2.932 0 1 HFAF COC(=O)N1c2ccc(OC)cc2[C@]23CCN4C(=O)C=C[C@]45CC[C@]12[C@@H](C5)C(=O)C3 238742256 XGFKAOAZUQEITJ-RAKGIWIYSA-N 408.454 2.572 0 1 HFAF COc1cc(OC)c(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)cc1O 238750994 LPJVWYSUEPZYBI-UHFFFAOYSA-N 420.370 2.620 0 1 HFAF CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=S)c2ccccc2)[C@H]1O 254145297 LSOPCVDIXDXVAS-XVMXLUHGSA-N 402.468 2.594 0 1 HFAF CCCC(=O)N[C@@H](Cc1c[nH]c2ccc(OCCC3CCNCC3)cc12)C(=O)O 473135393 HWRMWRLSVWMAFN-FQEVSTJZSA-N 401.507 2.848 0 1 HFAF N[C@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(Br)cc1F 587145365 XOMDSGYTGXJYFF-CYBMUJFWSA-N 402.231 2.683 0 1 HFAF COC(=O)[C@@]1(C)C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C(=O)OC(C)(C)C 587394451 VCMFXXFQRIMBNC-NHCUHLMSSA-N 404.463 2.854 0 1 HFAF O=C(CN1CCN2CCC[C@@H]2C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660473 FHANMQVEPACMFA-GOSISDBHSA-N 406.461 2.623 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N3CCOCC3)nc2)N1 587777243 ZTXHRRLZJIWUDT-PIGZYNQJSA-N 407.287 2.838 0 1 HFAF CCOC(=O)c1cc2n(n1)CC[C@@H](C(=O)OCC)[C@@]21NCCc2cc(Cl)ccc21 963392176 YJHVGTXAYHKBKL-HRAATJIYSA-N 417.893 2.686 0 1 HFAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(N)=O)cc1)[C@@H]23 1772647629 YDHZLMVZBVZIDJ-KCLUMXDGSA-N 419.591 2.839 0 1 HFAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)[C@H]1CC(=O)N(c2ccccc2)C1 2356434132 GYPZCSZYZUCJAX-ONTIZHBOSA-N 413.562 2.779 0 1 HFAF O=C1NCN(c2ccccc2)C12CCN([C@H](c1nnnn1C1CCCC1)C1CC1)CC2 95569876 DOINNQDIMFHUDC-FQEVSTJZSA-N 421.549 2.668 0 3 HFAF O=S(=O)(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1 3815096 KFKHOLUDECOBTE-UHFFFAOYSA-N 424.280 2.831 0 1 HFAF Cn1cccc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1 3840348 VFBVZOXEAVHPTK-ZBEGNZNMSA-N 404.829 2.547 0 1 HFAF biogenic COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1 4295843 HYOAMMUSDUKGSG-LVWPNOBMSA-N 411.502 2.862 0 1 HFAF Cc1cccc(COc2nn3c(-c4ncnn4C)nnc3c3c2C2CCC3CC2)n1 13580829 GUPSSBJDRLIVTI-UHFFFAOYSA-N 402.462 2.957 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NCC[C@H]1CN(Cc2ccccc2)CCO1 29209595 QJNVJWLJAYAWEI-INIZCTEOSA-N 403.910 2.952 0 1 HFAF Cc1cccc(Oc2ccnc(N3CCC[C@H]3C(=O)NCCCn3ccnc3)n2)c1 39300719 CQTDYRHDGOIDQF-IBGZPJMESA-N 406.490 2.949 0 1 HFAF CCOc1ccc(Oc2cc([C@@H]3O[C@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 45253395 ZZWKQTNFWCJGDA-SLHNCBLASA-N 410.850 2.658 0 1 HFAF CCOCCn1nc(CC)c2nc(N3CCN[C@@H](C)C3)nc(Nc3cc(C)ccn3)c21 49115918 DYPDWDBQCMHXIP-INIZCTEOSA-N 424.553 2.670 0 1 HFAF Cn1cc(Nc2ncc(Br)c(Nc3ccccc3S(C)(=O)=O)n2)cn1 63540069 ITDFNHYFFLGNBD-UHFFFAOYSA-N 423.296 2.863 0 1 HFAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCO5)CC3)cc21 64548449 XPWBSOPMONLBNW-UHFFFAOYSA-N 407.514 2.846 0 1 HFAF CCCCc1ncc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cn1 64559865 LRJLDDIJMLIZPI-VOFPXKNKSA-N 420.937 2.996 0 1 HFAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCOCC2)nc1-c1ccccc1 82133092 KKCWBMYQMPIZAT-UHFFFAOYSA-N 418.453 2.639 0 1 HFAF CN1C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@]12C(=O)Nc1ccc(Cl)cc12 102898364 VBNFXJIUPYMOSA-GQWAEJPESA-N 416.264 2.892 0 1 HFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(O)cc3)nc2n1 139588299 SATGBQLMZQOWTB-HOTGVXAUSA-N 421.501 2.848 0 1 HFAF CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCC4CCCCC4)C[C@H]3N2C1=O 169307831 GEYKOEMFFXGUPN-WFMNFSIZSA-N 418.626 2.525 0 1 HFAF C[C@@]1(CCOS(=O)(=O)O)CC[C@]2(O)C(=C[C@@H]3OC(=O)[C@]4(C)CCC[C@]2(C)[C@H]34)C1 238745687 ITEVFNFZADKMQH-MLYGIHNMSA-N 414.520 2.795 0 1 HFAF Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)N[C@H]1CC[C@H](O)CC1 261186128 XMKRTNRAKFOHRO-DOXZYTNZSA-N 414.955 2.611 0 1 HFAF Cc1cc(F)c2nc(-c3c(I)c(C(=O)O)nn3C)[nH]c2c1 587180515 STFRNOSQQMHCPT-UHFFFAOYSA-N 400.151 2.714 0 1 HFAF COc1cc(-c2nc3nc(Br)c[nH]c-3n2)ccc1OCC(=O)NC(C)C 587220910 HEZDMIXUVMKNMC-UHFFFAOYSA-N 420.267 2.646 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2cccnc2)N1 587851376 WIATWEGTFISZOT-DIFFPNOSSA-N 413.312 2.806 0 1 HFAF CCOC(=O)C[C@H](C(C)=O)[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983828 ZXFPKWOTWALRFY-ZEWFUEFWSA-N 403.809 2.591 0 1 HFAF C[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3cnn(CCO)c3)nc21 1857614630 WIBDVMYIRNQDSL-ZDUSSCGKSA-N 403.421 2.979 0 1 HFAF CN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]2[C@H](N2CCCC2)C1 1857758855 DCWGNIFKBNPDLA-WSTZPKSXSA-N 412.361 2.542 0 1 HFAF C[C@]1(CO)CN(Cc2ccccc2)C[C@H]2CN(C(=O)c3ccc(Cl)cc3)CCN21 2356415757 VGCPTFBPKGXMAB-JTHBVZDNSA-N 413.949 2.733 0 1 HFAF COc1cc2nc(N3CCN(C(=O)c4ccccc4C)CC3)nc(N)c2cc1OC 13861652 MJAWHCZKGRSTLC-UHFFFAOYSA-N 407.474 2.500 0 1 HFAF Cc1c(C)c2c(c(C)c1OC(=O)CN(C)C)C[C@H](CCn1ccc(=O)c(O)c1C)O2 26994325 CSIHNVKGTFJBRB-KRWDZBQOSA-N 414.502 2.648 0 1 HFAF COc1ccc(NC(=O)C(C)(C)c2ccc(C(=O)NCCN(C)C)cc2NO)cc1 27108955 UOZUMDRYJJBVGC-UHFFFAOYSA-N 414.506 2.704 0 1 HFAF CNC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC(=O)[C@H]1CO[C@H](c3ccoc3)C[C@@]21C 40567175 ATCVFCAYHXMHAD-HLHXCIPRSA-N 417.502 2.699 0 1 HFAF CCOC(=O)CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C 66129566 KRIOLPNJPGFLGF-OAHLLOKOSA-N 400.353 2.782 0 1 HFAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)NCCCN2CCCC2)co1 82073108 GMZWJSJYUMFIJN-HXUWFJFHSA-N 410.518 2.857 0 1 HFAF COc1cc2nc(NC[C@@H](O)CO)nc(NCc3ccccc3Cl)c2cc1OC 82131801 LANCVCAJROUMDL-CYBMUJFWSA-N 418.881 2.678 0 1 HFAF CCCCN1C(=O)CS(=O)(=O)[C@H]1c1ccc(OCCN(C)c2ccccn2)cc1 96906732 NUXHMQHAMMVQKG-NRFANRHFSA-N 417.531 2.653 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-c4nc(C)no4)C[C@H]3C2)n1 116825902 VVFSMYQBZMZJFX-IYBDPMFKSA-N 422.464 2.799 0 1 HFAF O=C(Nc1ccc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)cc1)N1Cc2ccccc2C1 166855751 PFIBCMUJBUNAFB-HXUWFJFHSA-N 420.513 2.919 0 1 HFAF Cc1ccc(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1 169687184 VLKYCYREEVDMMP-RTWAWAEBSA-N 416.481 2.937 0 1 HFAF O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1N=Cc2c(F)cccc2B1O 195119052 XKLJTEDAGULIDQ-UHFFFAOYSA-N 407.446 2.512 0 1 HFAF O=c1nc(N2C[C@H]3C[C@@H]3C2)[nH]c(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 220612740 AQFZRCOOHPOWAJ-BRWVUGGUSA-N 402.502 2.605 0 1 HFAF C[C@H](N[P@](=O)(Oc1ccccc1)O[C@H]1C[C@H](O)[C@@H](CO)C1)C(=O)OC(C)(C)C 299856100 HRKPDPTUZRJABU-LQKWFIHCSA-N 415.423 2.642 0 1 HFAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586961696 LBWCRBXRIWIWBQ-ZCFIWIBFSA-N 419.410 2.788 0 1 HFAF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587234716 IDYGSNGASCITFV-ZIAGYGMSSA-N 404.879 2.867 0 1 HFAF COc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1C[S@@](=O)CC(=O)O 587411384 ZIXXLWMLFFLSSJ-KCWXNJEJSA-N 417.483 2.800 0 1 HFAF CCOC(=O)c1c(NC(=O)C[C@H]2SC(=N)NC2=O)sc2c1CCC(C)(C)C2 653779513 ILKPCEUMMWYGGE-SNVBAGLBSA-N 409.533 2.935 0 1 HFAF CCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1 1857576339 WGRIDTUEPXCCCM-UHFFFAOYSA-N 409.559 2.823 0 1 HFAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CC1 2356298207 BQUGNFVHJMNPGW-HFMPRLQTSA-N 407.514 2.989 0 1 HFAF O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)Nc1nc2ccccc2s1 2601915 XRCYKIQRDHOEQV-UHFFFAOYSA-N 406.467 2.756 0 1 HFAF C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 5068244 FAPAXAGLBKCCNA-YDHLFZDLSA-N 408.549 2.539 0 1 HFAF CCOC(=O)N1CCC(N2CCc3ccc(NC(=O)[C@H]4CCCO4)cc3C2)CC1 12300201 CDEMULHOHPQBPF-HXUWFJFHSA-N 401.507 2.783 0 1 HFAF COc1ccc2c(c1)O[C@]13CCN(C)C[C@H]1[C@H]2[C@@H](C(=O)c1ccc(F)cc1)C(=O)N3 13139560 OCELDCZZMPZZKW-QUZFRVLNSA-N 410.445 2.587 0 1 HFAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)NC(C)C)c2=O)cc1 25208373 TYEBEAKPXRQGSN-WBVHZDCISA-N 424.501 2.646 0 1 HFAF biogenic O=C(O)CCC/C=C/C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CNC(=O)C(=O)Nc1ccccc1 26491353 PTHGQRLRBSEGBU-BONNEZBESA-N 400.475 2.736 0 1 HFAF O=C1OC2(CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)CN1c1ccccc1 28763400 DTZCSVVAHAJVCF-GHTZIAJQSA-N 410.470 2.679 0 1 HFAF COC(=O)[C@@H]1CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@@H]3C[C@H]12 39205567 IHJNYBLSZYDUNY-PXWWSQFUSA-N 414.502 2.928 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@]2(=O)OCc3ccccc3O2)C[C@H]1F 40724166 RGTPCJQKGORYNJ-OAIBEYLGSA-N 421.325 2.768 0 1 HFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](O)C[C@@]12O 58468814 IBXGFVOYNLQTCB-IMTNHOOBSA-N 418.530 2.756 0 1 HFAF COc1c(OCCN2CCN(C)CC2)cc2oc(-c3ccccc3)cc(=O)c2c1O 73158643 FRWHNKLZYSSGGM-UHFFFAOYSA-N 410.470 2.800 0 1 HFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C 95732298 VRPITXDQEALDAT-CSODHUTKSA-N 418.559 2.684 0 1 HFAF COCC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95873988 VVOBTDJNQAGNFJ-FIXSFTCYSA-N 412.505 2.890 0 1 HFAF COc1cc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)ccc1O 110651104 MEDJARWJTSZASY-PMACEKPBSA-N 420.421 2.849 0 1 HFAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-n2cc(CN3CC(N)C3)cn2)cc1 144325954 IXWBQHXFJSGVJN-UHFFFAOYSA-N 415.545 2.828 0 1 HFAF CCCC[C@]1(C(=O)OC)N[C@@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 169302083 KKYRICWKTWJNLC-FDGPYGQJSA-N 422.481 2.944 0 1 HFAF O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)CCc2ccccc2)CC1 206370803 QXRSOWPNQDNQCR-DHZHZOJOSA-N 402.491 2.556 0 1 HFAF Cc1ccc2c(ccc3nc(CCNS(=O)(=O)c4ccc(Cl)nc4)[nH]c32)n1 586943105 VQIYKUHBRNVRFP-UHFFFAOYSA-N 401.879 2.989 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2cccnc2)N1 587851378 WIATWEGTFISZOT-PIGZYNQJSA-N 413.312 2.806 0 1 HFAF CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@@H]2[C@H]3CN(CCOC)C[C@H]32)n1 653671208 CVTRNIRFCGXRGB-MCBXIFIFSA-N 405.449 2.576 0 1 HFAF COC1=CC=C([C@]2(O)COc3cc(O)cc(O)c3C2=O)[C@@H](OC)[C@H]1CC=C(C)C 2356732603 ZSKWYAYSTFDBSF-PRPYNDMISA-N 402.443 2.862 0 1 HFAF CC(C)n1c(C=C[C@@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c1=CCCC=2 2356853624 RIAOOHISAJGVSV-MOPGFXCFSA-N 413.489 2.830 0 1 HFAF O=C(CSc1nnc(-c2ccncc2)n1C[C@@H]1CCCO1)Nc1cccc(O)c1 915233 ZMGAEODXFHOASF-KRWDZBQOSA-N 411.487 2.956 0 3 HFAF CC[C@H](C)NC(=O)C1=CNN2C1=N[C@@H](c1ccc3c(c1)OCO3)C[C@@H]2C(F)(F)F 104010649 DNFAXSOUWOPUQM-OWRWGESLSA-N 410.396 2.808 0 3 HFAF CCOC(=O)N1CCN([C@@H](C(=O)NC2CCCC2)c2cccc(OC)c2OC)CC1 199247776 MKJAFMJJTWWRAS-LJQANCHMSA-N 419.522 2.578 0 3 HFAF COc1ccc(CN[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(N)=O)cc32)cc1 768217 QYFYKVWPUKESFM-NRFANRHFSA-N 423.513 2.789 0 1 HFAF O=C(O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)CSCCCc1ccccc1 13835912 GLZXCRSFGQBKCC-SFHVURJKSA-N 421.540 2.743 0 1 HFAF O=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H](C(F)(F)F)c2cn[nH]c21 49035206 NUEKVEDFVHGFEJ-GFCCVEGCSA-N 413.299 2.919 0 1 HFAF N=c1oc2ccccc2cc1C(=O)NCCCNC(=O)c1cc2ccccc2oc1=N 49069782 DQVJHYVMGOLWKA-UHFFFAOYSA-N 416.437 2.688 0 1 HFAF Cc1c2c(n3c1CCCNC(=O)[C@@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71334803 SRLFTYLZJAKYNU-CQSZACIVSA-N 422.529 2.903 0 1 HFAF O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCC[C@@H](C(=O)N2CCNCC2)C1 82081375 HJZVFDIFPVJUPF-OAHLLOKOSA-N 418.950 2.748 0 1 HFAF COc1cc(-c2csc(NCC(=O)NC[C@H]3CCCO3)n2)cc(OC)c1OC 82193678 QQXJPYOOWQBEAZ-CYBMUJFWSA-N 407.492 2.543 0 1 HFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3ccccc3)ccc2S1(=O)=O 95732797 VRPITXDQEALDAT-LLGFUMIMSA-N 418.559 2.684 0 1 HFAF NC(=O)[C@@H](O)[C@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1 205477549 VETIEAKCCZYWEU-MSOLQXFVSA-N 419.359 2.834 0 1 HFAF Cn1c(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)cc2ccccc21 218708204 IIGQFVQBJKKVJJ-UHFFFAOYSA-N 403.482 2.655 0 1 HFAF Cc1ccc(-c2nnc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)o2)cc1 221666130 FXPWKPAUTKSPOQ-UMVBOHGHSA-N 410.434 2.714 0 1 HFAF C/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@H]2C3=C(C)[C@@H](O)C[C@H](OC(C)=O)[C@@]3(C)CC[C@H]21 238750357 MYEVPMCNZMWCHL-XEESOZLCSA-N 406.475 2.609 0 1 HFAF COC(=O)c1ccnc2[nH]c(-c3sccc3S(=O)(=O)Nc3cccnc3)nc12 586952820 IDDHEWUXJKQXLI-UHFFFAOYSA-N 415.456 2.669 0 1 HFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(Br)cc(F)c2[nH]1 586960439 WVNFZTIOTBHVIE-OAHLLOKOSA-N 414.256 2.933 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](N)Cc1ccc(O)cc1 587868746 RURNITLQIWGQME-AWEZNQCLSA-N 406.364 2.888 0 1 HFAF CCOC(=O)[C@H](CC(C)=O)[C@@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967623 OBMVUHBQDRNFJH-OGJWQKAUSA-N 403.809 2.591 0 1 HFAF COC(=O)[C@H](COC(=O)/C=C/c1ccc(F)cc1)NC(=O)/C=C/c1ccc(F)cc1 1911583763 URHGTZMHQPIOBN-XSCLHAQZSA-N 415.392 2.892 0 1 HFAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2[C@@H]3[C@]([C@@H](C)O)(C=C[C@H]2CC(C)=O)C1 2356414547 YWUGGBANBSKBFA-QKGJIKJSSA-N 408.498 2.540 0 1 HFAF COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NCc3cccnc3)CN(C)C(=O)C2)cc1 2356519446 BTBJNEBJFWORGQ-LEWJYISDSA-N 424.545 2.513 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 61905728 FUHWSSNNVCICEJ-KRWDZBQOSA-N 418.437 2.556 0 3 HFAF Cc1ccc(N2C(=O)CC(=O)N(NC(=O)[C@H](C)Oc3ccccc3C)C2=S)cc1 1863332 UHEKFFPRIAJIKL-HNNXBMFYSA-N 411.483 2.652 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCN1CCOCC1 4151964 VAIIDIOSIGVQPS-JTHBVZDNSA-N 423.513 2.626 0 1 HFAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)CP(=O)(OCC)OCC 4547262 QLNMZEUZWPFGQK-IAGOWNOFSA-N 420.487 2.955 0 1 HFAF O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(C3CCCCC3)c(=O)[nH]c2c1 28641689 GWOSFUCOEVLDJK-UHFFFAOYSA-N 412.534 2.801 0 1 HFAF O=C(NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)[C@H]1CCCN1 49035704 FGLDMQPYGIRXEJ-HRAATJIYSA-N 416.518 2.947 0 1 HFAF CC[C@@H]1Cn2c(c(NC(=O)C3CC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82208385 RNPYOMVYDFGXRZ-GFCCVEGCSA-N 423.300 2.918 0 1 HFAF CCNC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(C)cc3)nn2)CC1 96927807 AONLYOIYWQKICJ-UHFFFAOYSA-N 418.592 2.500 0 1 HFAF C[C@@H]1COCCN1c1nc(N2CCOCC2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12 143879685 BEVPZSCSVBGHBS-CQSZACIVSA-N 419.489 2.563 0 1 HFAF Cn1cc(-c2cc(OC[C@@H](O)CO)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144893720 CEAFWNBEZRZHCD-RBZFPXEDSA-N 420.387 2.598 0 1 HFAF Cc1onc2c1C[C@@]1(CC2)Cc2ccc(-c3cccnc3)cc2[C@@]12N=C(N)N(C)C2=O 201242718 MLXKOVMODIDRIB-RPWUZVMVSA-N 413.481 2.758 0 1 HFAF N=C(NCc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653841626 BREYFQXPFIYGIV-NRFANRHFSA-N 416.481 2.762 0 1 HFAF COCCNc1cc(-c2ncnc3c2CN(c2cnc(OC)c(C)c2)CC3)ccn1 1857557829 PULTUFUBMYMXSU-UHFFFAOYSA-N 406.490 2.872 0 1 HFAF O=C(CN1CCOCC1)NCCN=c1cc(/C=C/c2ccccc2)[nH]c2ccccc12 1857593592 QSOKLFOWMRLCGE-ZHACJKMWSA-N 416.525 2.687 0 1 HFAF COC(=O)[C@]1(Cc2ccc3c(c2)C[C@@H](C(C)(C)O)O3)OC(=O)C(O)=C1c1ccccc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c2ccc(Cl)s2)CCN1C(=O)C1CCCCC1 61930733 QPBROETVCXLLET-MRXNPFEDSA-N 404.941 2.778 0 3 HFAF CCOC(=O)C1=CN(Cc2cccc(-c3cccnc3)c2)S(=O)(=O)N(C)[C@@H]1C 61958941 WFGKEOQWNRFPQD-OAHLLOKOSA-N 401.488 2.576 0 3 HFAF COc1ccccc1-c1onc(-c2ccccc2Cl)c1C(=O)NC[C@H](O)CO 774913 YSEOAGVJVCMMBR-LBPRGKRZSA-N 402.834 2.754 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4417325 QPIWVRUQPXDNEM-VFFKCHQYSA-N 402.535 2.662 0 1 HFAF COc1cc2nc(N[C@@H]3CCCC[C@@H]3NC(=O)c3ccco3)nc(N)c2cc1OC 13826080 MSGBLZQFUURDGG-UONOGXRCSA-N 411.462 2.975 0 1 HFAF C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F 28224248 ISKRXKLHQHUGBF-PSLIRLAXSA-N 403.360 2.642 0 1 HFAF COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1[C@H]1CC[C@@]3(CCC(=O)O3)[C@@]1(C)[C@H]1O[C@@H]21 36288960 QBIRIYASLUPKQB-RWJJVRDBSA-N 414.498 2.980 0 1 HFAF COC(=O)N(C)[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 72318358 MVECJPKRCUIDAB-GOSISDBHSA-N 418.501 2.906 0 1 HFAF Cc1cccc(-c2nc(CNC(=O)N3CCOCC3)cn2-c2ccc3c(c2)OCO3)n1 96285314 KXCRYXCKBULSRK-UHFFFAOYSA-N 421.457 2.513 0 1 HFAF Cc1ccncc1-c1cccc(S(=O)(=O)Nc2ccccc2S(N)(=O)=O)c1 146446761 GDNJVCUHTQDFMS-UHFFFAOYSA-N 403.485 2.505 0 1 HFAF CCCCC(=O)Nc1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs1 169303845 TZHVEZUZVQOBTO-UHFFFAOYSA-N 409.533 2.960 0 1 HFAF CO[C@H]1C=C(CC[C@@]2(O)[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)C(=O)O1 169310292 NXRPMVSGYGPUIP-FHIMNEBQSA-N 424.534 2.728 0 1 HFAF CCCNCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 299824266 GVVRMHPTIDUCIN-DEOSSOPVSA-N 419.481 2.579 0 1 HFAF CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c2c1 586983775 IWGJMQODITUVJC-AWEZNQCLSA-N 423.336 2.818 0 1 HFAF Cc1cc(F)c2[nH]c(-c3nn(C)c(C(=O)O)c3I)nc2c1 587179786 GFWLNUMLNUYFEY-UHFFFAOYSA-N 400.151 2.714 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C2CN3CCN(C2)CC1(Cc1ccccc1)C3 587396334 ZPAOWTINEFMKHV-GJWKQQKWSA-N 403.526 2.771 0 1 HFAF O=S(=O)(CCc1ccc2c(O)nc(O)nc2n1)c1ccc(Cl)c(Cl)c1 587563673 VMPMHIYDNAXIDW-UHFFFAOYSA-N 400.243 2.759 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2cccnc2)N1 587851644 XPCYRLJVVYHXKE-APPDUMDISA-N 413.312 2.806 0 1 HFAF COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1[C@@H]1CNC(=O)C1 1857544687 GHMPGASLACURHJ-RYUDHWBXSA-N 414.897 2.900 0 1 HFAF COC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(OCCN2CCCC2)cc1 1911582650 LEJHSUGFSITHDH-FQEVSTJZSA-N 410.470 2.734 0 1 HFAF CC(C=CC(=O)N[C@H](CCC(=O)O)C(=O)O)=C[C@H](C)C(=O)c1ccc(N(C)C)cc1 2356716442 MROXIWXRMZGHLJ-MAUKXSAKSA-N 416.474 2.508 0 1 HFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccccn3)CO[C@@H]12 25425119 YZJOCMFTVFOFBI-MLHJIOFPSA-N 423.391 2.974 0 1 HFAF biogenic CCOC(=O)c1cc(NC(=O)Cc2ccsc2)ccc1OC[C@H](O)CNC(C)C 25979529 LYMWJSSXZZSVGC-QGZVFWFLSA-N 420.531 2.844 0 1 HFAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2[C@@H]1C(=O)O 29567406 XGYXZZNEBKNVOA-ZLGUVYLKSA-N 424.497 2.697 0 1 HFAF C[C@@H](Oc1cccc(C(=O)N(C)C)c1)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 45320572 WHWSIGFRLSTLKZ-QZTJIDSGSA-N 423.513 2.529 0 1 HFAF CCN(CC)CC(=O)Nc1c(C)cc([C@@]2(c3ccccc3)NC(=O)NC2=O)cc1C 45352593 AVNFUSOJFVYIKE-HSZRJFAPSA-N 408.502 2.667 0 1 HFAF Cc1c(Sc2ccc(C(=O)NCCc3cccnc3)cc2)[nH]c2nc(N)nc(N)c12 72110134 YOXUCKSEOXPTRT-UHFFFAOYSA-N 419.514 2.949 0 1 HFAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)OC[C@@H]2CCCN2C)cs1 82070922 AKMPIOQMBQFZFI-GJZGRUSLSA-N 417.531 2.965 0 1 HFAF COC(=O)c1cccc(-n2c(=O)n(C[C@@H]3C[C@@H]4CC[C@@H]3C4)c(=O)c3cccnc32)c1 100654964 QDBTVMABMFSDIU-INMHGKMJSA-N 405.454 2.770 0 1 HFAF CN[C@H]1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1 140559889 ZBPPNVLOMMAFMB-SFHVURJKSA-N 420.904 2.999 0 1 HFAF NC(=O)CCn1cc(-c2ccc3c(c2)[C@](O)(C(F)(F)F)c2cccc(CO)c2-3)cn1 144905631 XHYKBOAZSMMFQW-FQEVSTJZSA-N 417.387 2.696 0 1 HFAF COc1ccc2c(c1)O[C@@]13CCN(C)C[C@@H]1[C@@H]2[C@@H](C(=O)c1ccc(F)cc1)C(=O)N3 169296766 OCELDCZZMPZZKW-DBBLALLESA-N 410.445 2.587 0 1 HFAF COC(=O)CCC(=O)O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 169315433 FHUNRVZBLNOLFE-HXUWFJFHSA-N 400.818 2.952 0 1 HFAF Cc1cncnc1C(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707943 RETGNGPOOFDTDT-UHFFFAOYSA-N 401.430 2.989 0 1 HFAF CCCNc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=C[C@@H](C)[C@H](C)OC2=O 253776703 BBGXOWNNRZIFHR-JGJJRYOWSA-N 403.475 2.660 0 1 HFAF CCN(C)c1ncc(F)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261153474 PKJYHPVUPKWMAK-KBXCAEBGSA-N 401.486 2.927 0 1 HFAF Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CNCC(=O)N4)C2)oc2ccccc12 299834757 ZIGUFTMNFXVVTK-VOTSOKGWSA-N 402.454 2.817 0 1 HFAF CN1C[C@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)SC(=O)N43)cn2)OC1=O 299860819 HFJCRGCJCARJSA-JQHSSLGASA-N 413.455 2.667 0 1 HFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(O)c3[nH]2)C(C)C)cc1 586935349 FFGAKNQQMFLDRU-SFHVURJKSA-N 416.503 2.580 0 1 HFAF CC[C@@H](C)n1ncc(I)c1-c1nc2nc(N)nc(Cl)c2[nH]1 587180276 GCPNPUNZSFNXGK-RXMQYKEDSA-N 417.642 3.028 0 1 HFAF NC(=O)c1cccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c12 587184518 FCXOXVYKOJJKID-GFCCVEGCSA-N 406.227 2.509 0 1 HFAF Nc1c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)ccc2ccccc12 587253333 HXTQTZMPADZXIK-UHFFFAOYSA-N 415.497 2.715 0 1 HFAF COc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)nc2ccccc12 1857615353 JLNGKGPTJJJNTH-MRXNPFEDSA-N 417.465 2.799 0 1 HFAF CC(=O)O[C@@H]1C=C(C)[C@]2(C)CC[C@H](C(=O)O)[C@](C)(CCC3=CC(=O)O[C@@H]3O)[C@@H]2C1 2356577872 VLLZYGFUBOFCFZ-SQXXJVNJSA-N 406.475 2.973 0 1 HFAF C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccccc1 5068191 ZOCVRUICZCXAIR-CJNGLKHVSA-N 416.528 2.722 0 3 HFAF O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCCCCC1 4956364 BSAWKFVAOCVFIC-UHFFFAOYSA-N 401.551 2.894 0 1 HFAF CSc1ccccc1SCO[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO 28459246 CANHIQBWERUKSI-YWPYICTPSA-N 419.532 2.545 0 1 HFAF [O-][n+]1nc2c(I)cnn2c2cc(Oc3ccccc3)ccc21 43022690 NIQKKKRRDSZAOF-UHFFFAOYSA-N 404.167 2.913 0 1 HFAF COc1ccc2nc(C)cc(NC(=O)CN3C[C@@H](CN4CCCCC4)OC3=O)c2c1 72119821 RPMIINHAVJWCRA-QGZVFWFLSA-N 412.490 2.797 0 1 HFAF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCOCC2)c(-c2ccco2)n1 82141979 YRMMZEUAXJSWNY-UHFFFAOYSA-N 424.457 2.838 0 1 HFAF CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(F)(F)F)C1 82196324 ACTHJSOACCMZHQ-UHFFFAOYSA-N 414.428 2.551 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H](C)NC[C@H]1C 95679392 LFQBGDDBXZRPNM-STXHMFSFSA-N 403.523 2.519 0 1 HFAF Cn1c(N2CCO[C@@H](c3ccc(N4CCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113090057 BNKKJOXHVJPVLX-OAQYLSRUSA-N 421.476 2.769 0 1 HFAF O=C1NC[C@@H](c2ccc(OCCN3CCOCC3)cc2)N1c1ccc2nc[nH]c2c1 116195132 UFZPJJNCLLHZBZ-NRFANRHFSA-N 407.474 2.545 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=C[C@@](C)(CO)O4 200999990 JXIGFZNJTYUNQY-QTEQDKRBSA-N 410.422 2.980 0 1 HFAF COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(c4ccccn4)CC3)O2)CC1 299831674 FHQARSACZPJNBL-HXUWFJFHSA-N 424.545 2.624 0 1 HFAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586938639 KYVDWENSVKMUEC-SSDOTTSWSA-N 423.804 2.888 0 1 HFAF Cn1nc(-c2nc3nc(N)ncc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130996 UYOWCWNWOYLMAV-UHFFFAOYSA-N 408.372 3.152 0 1 HFAF CS(=O)(=O)c1ccccc1[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962714314 OHMYVVYPZQXIBZ-GOEBONIOSA-N 417.380 2.936 0 1 HFAF COC(=O)c1cc2c(nc1O)CC(C)(C)C[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962891424 DVIGKKCCVMVSKL-KSFYIVLOSA-N 414.433 2.528 0 1 HFAF CC(C)OC(=O)N1CCC(n2cc([C@@H]3NCCc4nc5ccccn5c43)cn2)CC1 962983328 LBLKBKQIAIEROE-FQEVSTJZSA-N 408.506 2.948 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OC)c2cn1)c1ccc(F)cc1 1772644520 GEHYJVNLCLOPSJ-CQSZACIVSA-N 402.386 2.785 0 1 HFAF CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccccc1-2 1857549456 JGSWAGMWZXMFQW-UHFFFAOYSA-N 404.470 2.758 0 1 HFAF CCOC(=O)N1Cc2cc(-c3ccc(C=C4NC(=S)NC4=O)s3)ccc2C1=O 1857742571 PVHSBYVFVRQXQK-UHFFFAOYSA-N 413.480 2.873 0 1 HFAF C/C=C/C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 1857774543 MIZFBPIDGZWLEA-KKMIWCICSA-N 400.515 2.970 0 1 HFAF CCCCOCCCN1CC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 2110061 BNUNRLSLEHUGIH-HSZRJFAPSA-N 413.518 2.825 0 1 HFAF biogenic COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C)cc2)C1=O 15955385 YMMSUZGRTHRIQI-NFBKMPQASA-N 403.482 2.808 0 1 HFAF biogenic CC(C)C[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)Nc1nccs1)[C@H](C)N(O)C=O 26274434 VPADZEAGMFRILI-ZNMIVQPWSA-N 412.556 2.901 0 1 HFAF COC(=O)c1cc([C@H](O)CNC(C)(C)CCc2ccc3c(c2)OCO3)ccc1O 26997870 UZNXVTZGQUKWBI-GOSISDBHSA-N 401.459 2.942 0 1 HFAF CCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cn1 28710414 VVPUORUVQOAARO-DFQSSKMNSA-N 413.474 2.815 0 1 HFAF COc1ccc(C(=O)C2CCN([C@H]3CCN(C(=O)c4ccccc4)C[C@@H]3O)CC2)cc1 72182230 VETTUUOJAVLMJB-GOTSBHOMSA-N 422.525 2.866 0 1 HFAF NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=[S@@]2c1ccc(-c2ccccc2)cc1 73164200 WCBOSBJOUNJDBP-VWLOTQADSA-N 418.521 2.923 0 1 HFAF O=C(NCCCN1CCCC1)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1 82081410 UOYYTNGIWNARTA-INIZCTEOSA-N 416.547 2.857 0 1 HFAF O=C(Cc1cccnc1)N1CC[C@@H]2N=Cc3c([nH]n(-c4ccc(Cl)cc4)c3=O)[C@H]2C1 140083815 JXUDSFIVAUVTDY-OALUTQOASA-N 421.888 2.574 0 1 HFAF O=c1c(Cl)c(Cl)cnn1C[C@H](CO)NCc1cc2ccccc2nc1Cl 169328816 VIPKZADXYNPCGN-GFCCVEGCSA-N 413.692 2.902 0 1 HFAF Cn1cc2ccc(-c3cc(NC[C@@H](O)CN4CCc5ccccc5C4)ncn3)cc2n1 219762827 OXWIVEWTPMQMON-OAQYLSRUSA-N 414.513 2.861 0 1 HFAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2c(O)nc(S)nc2[nH]1 586999874 DVCDNVMKYMUNQP-VIFPVBQESA-N 405.281 2.834 0 1 HFAF COC(=O)c1ccc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2c1OC 587023824 JNYOCHKLQRPOAT-UHFFFAOYSA-N 419.463 3.147 0 1 HFAF O=S(=O)(c1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1)N1CCOCC1 587163943 VOTWRXAIEOVVKK-IRXDYDNUSA-N 401.463 2.994 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CN(C(=O)OC(C)(C)C)CC[C@@H]1C(=O)O)[C@@H](C2)C3=O 587439953 XSGXXDSDIIARPO-HKZYLEAXSA-N 403.431 2.523 0 1 HFAF CCOc1ccc(-c2nn(-c3nncc(O)n3)c(=O)c3ccccc23)cc1OCC 587668890 HSKBFVBCQGYNQT-UHFFFAOYSA-N 405.414 2.741 0 1 HFAF COC(=O)[C@]1(Cc2ccc3c(c2)C[C@@H](O)C(C)(C)O3)OC(=O)C(O)=C1c1ccccc1 1857653449 PSCBKXCZUOOZDC-HOYKHHGWSA-N 424.449 2.741 0 1 HFAF O=C(Cc1ccc(N2CC[C@H](F)C2)nc1)N=c1ccn(Cc2ccc(F)c(F)c2)[nH]1 1857753351 GYQFUHZEIRPWAL-INIZCTEOSA-N 415.419 2.756 0 1 HFAF Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2[C@H]1CNCC(F)(F)C1 1911571554 UVAXKFSIMJQCBG-SECBINFHSA-N 415.326 2.784 0 1 HFAF Cc1ccc(-c2nc(C[S@](=O)CC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1 3959496 DJIHVZCDSOEUFL-GDLZYMKVSA-N 418.515 2.573 0 3 HFAF CCOC(=O)C1=CN(Cc2cccc(-c3cccnc3)c2)S(=O)(=O)N(CC)[C@H]1C 61958934 OYQVRACHCGCRIW-INIZCTEOSA-N 415.515 2.966 0 3 HFAF CCOC(=O)C1=C(C)N2CCCO[C@]2(C)[C@H](C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 5828585 VYJIGLZLCDRKOF-LVCYWYKZSA-N 418.446 2.757 0 1 HFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C)C3)c21 6725002 LMXIWCKKDQSGLQ-NSHDSACASA-N 401.326 2.779 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1C(=O)O[C@@H](C)C(=O)c1ccccc1 25721153 NBLNBGWFTPQTBZ-GNVSXLNQSA-N 401.415 2.755 0 1 HFAF Cc1cc(C)cc(C(=O)N[C@@H](CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1 27216642 RIHZXPOECAUMHC-IBGZPJMESA-N 415.534 2.954 0 1 HFAF CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(C)(C)N1O 39187991 WDEYGBCTTZKGRI-UHFFFAOYSA-N 420.988 2.685 0 1 HFAF in-vitro NS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccccc3Cl)CC2)c2ccccc21 40430129 ZPLTVYFBDUNOPL-UHFFFAOYSA-N 420.922 2.929 0 1 HFAF NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccco2)cc1Nc1ccccc1 40640418 XBANAITZRGFAEK-UHFFFAOYSA-N 423.472 2.529 0 1 HFAF O=C1CCc2ncccc2N1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 84687604 LAMDTGOBCQBCBW-UHFFFAOYSA-N 405.502 2.731 0 1 HFAF O=C(CCc1ccc(O)c2c1CCCO2)C[C@H](O)CCc1ccc(O)c(OCO)c1 85626725 LKYIEKHIHVNQPM-QGZVFWFLSA-N 416.470 2.637 0 1 HFAF biogenic,in-vitro Nc1nccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586949852 CXHHALYYAZWSOD-UHFFFAOYSA-N 423.454 2.779 0 1 HFAF Cn1nc(C(=O)O)c2c1CC[C@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583154 TXGBKUUCOLTTSO-VGOFRKELSA-N 406.394 2.713 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)N1 587751256 LTZMPPXTVCVDBZ-WYRIXSBYSA-O 419.274 2.944 0 1 HFAF CC1CCN(CC(=O)N2CCC(n3cc(-c4nc[nH]c5nccc4-5)cn3)CC2)CC1 1857595038 GKCUSAUJCKIUJD-UHFFFAOYSA-N 407.522 2.668 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H]3COC[C@@H]32)OCO4)cc(OC)c1OC 169355886 FWDFUPDYYVFPPF-RSMHBEIYSA-N 400.427 2.883 0 3 HFAF C[C@]1(c2nnnn2Cc2ccccc2)Cn2nccc2C(=O)N1Cc1cccs1 205858182 PSAQJNCVDJYHGI-HXUWFJFHSA-N 405.487 2.551 0 3 HFAF N[C@@]1(C(=O)O)[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O 13582237 ONHKZEJWXGDKCP-NROPHMHMSA-N 421.371 2.664 0 1 HFAF O=C(Cc1cccc2ccccc12)N1CCC(CNCCCCNCCCO)CC1 13836741 ZSZLPKCLZCTBSF-UHFFFAOYSA-N 411.590 2.963 0 1 HFAF O=C(O)C[C@@H](NC(=O)c1cc2cc(OCC3CCNCC3)ccc2[nH]1)c1cccnc1 26674100 PSXMJQRXLWPLIP-HXUWFJFHSA-N 422.485 2.887 0 1 HFAF CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2cnn3ccccc23)CC4)CC1 28525706 VQJKCIGEXHHGPB-UHFFFAOYSA-N 412.497 2.837 0 1 HFAF COC(=O)c1nc(Sc2ccccc2C(F)(F)F)n(COCCOC(C)=O)n1 49046543 NVHVEANMIVFOEK-UHFFFAOYSA-N 419.381 2.772 0 1 HFAF CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=[S@]2c1ccc(Br)cc1 73164212 WAEOECSBQMIPIE-HXUWFJFHSA-N 420.331 2.775 0 1 HFAF O=C(C1CCOCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1ccccc1F 95794776 DGNOTBMHYXHUKB-PKTZIBPZSA-N 424.516 2.794 0 1 HFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1CC1CCCCC1 95879283 WFCPYRIONSGENH-OSVYJJAMSA-N 413.562 2.514 0 1 HFAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCCO)c31)[C@@H]1CC[C@@H](C2)N1 100633148 HEXOVKAUKMTFBJ-KSSFIOAISA-N 412.511 2.731 0 1 HFAF Cc1ccc2c(c1)[C@@]1(C(=O)N2)c2c(O)nc(O)nc2Nc2[nH]nc(-c3ccccc3)c21 299871929 ZMMGTPYWJXLBFR-QFIPXVFZSA-N 412.409 2.930 0 1 HFAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299873888 ALSLVIVUQLSWTO-JAXLGGSGSA-N 420.513 2.629 0 1 HFAF Cc1nc(C2CC2)sc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587011109 CQRFJUJSTZDHOD-UHFFFAOYSA-N 404.517 2.893 0 1 HFAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4c(O)nc(N)nc4[nH]3)nc2n1 587115312 SKPISMLMXFBFMT-UHFFFAOYSA-N 424.412 3.107 0 1 HFAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587196595 WJSAMSYGJPIWHM-HNNXBMFYSA-N 414.531 2.802 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1ccc(OCc4nnnn4C)c(Cl)c1)[C@@H](C2)C3=O 587418536 IWIOLZSJUZGUDE-RNODOKPDSA-N 412.833 2.940 0 1 HFAF COc1cc2c(cc1OCCCC(=O)N=c1cc[nH]cc1)N=C[C@@H]1CCCN1C2=O 1857563053 PNCIXFMWRMNSDQ-INIZCTEOSA-N 408.458 2.630 0 1 HFAF N=c1nc(N2CCC(N(CCc3ccc(Cl)cc3)C[C@H]3CCCCO3)CC2)[nH][nH]1 1857564139 SRBNCTZWNGFYDI-LJQANCHMSA-N 418.973 2.953 0 1 HFAF COc1ccc2[nH]c(=NC[C@H](O)COc3ccc4c(C)cc(=O)oc4c3)sc2c1 1857772364 LYBOHOWDKYJPKT-ZDUSSCGKSA-N 412.467 2.993 0 1 HFAF CCOc1ccccc1C1=NOC[C@]1(C)C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 770872 AVUYUBMHRBUVQZ-NYHFZMIOSA-N 417.506 2.952 0 1 HFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1 4295851 HYOAMMUSDUKGSG-QPJICYPMSA-N 411.502 2.862 0 1 HFAF COc1ccc(C[C@@]2(CCC(=O)N[C@H](C)c3cn(C)nc3C)CCC(=O)N2)c(F)c1 12053544 LNABHLRNXWGJJM-JLCFBVMHSA-N 416.497 2.725 0 1 HFAF Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCOc3ccccc32)n1 13561030 XCDNXPGYLFIOLD-OFNKIYASSA-N 405.454 2.851 0 1 HFAF COCCc1ncc(CO)c(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1 13832823 CYPSJRICGCMXFX-UHFFFAOYSA-N 417.473 2.617 0 1 HFAF CN1CCC[C@H]1NCNc1ncccc1-c1nnc(Nc2ccc3c(c2)OCCO3)o1 28570679 ABACDXNMFUNGJH-SFHVURJKSA-N 423.477 2.657 0 1 HFAF CN(C)C(=O)[C@H](CN1CCC2(CC1)OCc1ccc(F)cc12)Cn1cc(Cl)cn1 38253706 BVXVLXUGXQOMEP-MRXNPFEDSA-N 420.916 2.902 0 1 HFAF in-vivo O=S(=O)(c1ccc(C(F)(F)F)cc1)c1n[nH]c2cc(N3CCNCC3)ccc12 64436949 TVCUXULVTLRXAY-UHFFFAOYSA-N 410.421 2.824 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@@H](C)CO 82213328 MTHYBIVFMTVUKO-GZSFVGFBSA-N 416.562 2.933 0 1 HFAF O=C(c1ccncc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F 95893547 LBYMSRAZOZSLIF-FSSWDIPSSA-N 417.440 2.850 0 1 HFAF CCOC(=O)C[C@H]([C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)n1ccnc1 96903836 IYSYKNHQGOPMET-JFHUYLGKSA-N 416.474 2.839 0 1 HFAF COCCN1CCN([C@H](CN2CCC(N3CCCC3)CC2)c2ccccc2)CC1 116237893 JGUJEGZCDHNZFD-XMMPIXPASA-N 400.611 2.552 0 1 HFAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2cncc(Cl)c2)c1 147164998 GSQKPIUDORXKER-UHFFFAOYSA-N 423.903 2.850 0 1 HFAF COc1cc([C@@H](c2cc(O)c3c(c2)OCO3)[C@@H]2COC(=O)[C@H]2C)cc2c1OCO2 238759492 AGAANQSMHDUWGU-CRPGXEFLSA-N 400.383 2.799 0 1 HFAF O=C(NCCc1ccco1)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1 299825416 JJXKQULAXMMJHK-UHFFFAOYSA-N 410.451 2.597 0 1 HFAF COC(=O)c1ccc(Oc2ccc3[nH]c(-c4cc(S(N)(=O)=O)c[nH]4)nc3c2)cc1 586930682 VOTNUJDUBGFFLG-UHFFFAOYSA-N 412.427 2.784 0 1 HFAF O=C(O)Cn1cc(I)c(-c2nc3c(Cl)cccc3[nH]2)n1 587185726 NCABLVVYMJHRBM-UHFFFAOYSA-N 402.579 2.769 0 1 HFAF CCOc1ccc([C@@]2(CC(=O)C(=O)OC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587445400 YQWJCDZFQWUTBD-UZUQRXQVSA-N 410.422 2.869 0 1 HFAF CCOC(=O)C[C@]1(c2ccn(C)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580089 GZFAMOUUIVONJO-DENIHFKCSA-N 408.410 2.936 0 1 HFAF O=C(O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587585267 CXHVYRAYDZXYER-CVDCTZTESA-N 417.373 2.681 0 1 HFAF COC(=O)C(=O)C[C@@]1(c2cc(C)on2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586262 JSMCZXHJBGURFO-AVRDEDQJSA-N 423.377 2.678 0 1 HFAF CCOC(=O)[C@H](C)[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599576 XZAQHFGEWKDYOH-YOKWENHESA-N 414.410 2.855 0 1 HFAF O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)n1ncc2ccc(Cl)cc2c1=O 587655227 XMEJOJVBQQOOQU-UHFFFAOYSA-N 417.874 2.523 0 1 HFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Nc1ccc(S(N)(=O)=O)cc1 587873339 XJTDJJQCMNETNM-UHFFFAOYSA-N 404.423 2.816 0 1 HFAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1ccc(NC(=O)CCC(=O)O)cc1)NCC2 962934997 XDRYYZTWVDLLIA-HSZRJFAPSA-N 409.486 2.601 0 1 HFAF COc1ccc2c(c1)c(/C=C1\C[C@](CO)(COC(=O)C(C)(C)C)OC1=O)cn2C 1857745600 NPSIUNUHCPZEFG-GXUSPISNSA-N 401.459 2.838 0 1 HFAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3)n2)[C@H](NCc2ccccc2F)C[C@H]1O 2356320935 ZUQFKGCHQUNNTM-JFJDKTSWSA-N 407.489 2.973 0 1 HFAF CC=C(C)C(=O)O[C@H]1C(CO)=C[C@@H](OC(=O)C(C)=CC)[C@@H](C(C)C)[C@@H]1OC(C)=O 2356467098 CUSTUSNKTKJKCL-ZRNYENFQSA-N 408.491 2.879 0 1 HFAF CN1C[C@H](NC(=O)C(C)(C)C)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356511321 GMVHSYZDVMPDGT-MAUKXSAKSA-N 423.504 2.761 0 1 HFAF O=C(O)CCCCCn1c(SCC(=O)N2CCCC2)nc2ccsc2c1=O 2925617 WCFHFSJQPRHUQE-UHFFFAOYSA-N 409.533 2.818 0 3 HFAF C[C@@H]1CN(C(=O)CCC(=O)N2CCC3(CC2)OCCO3)c2cc(Cl)ccc2O1 6797640 IKAZLTFVFRVXPT-CQSZACIVSA-N 408.882 2.600 0 3 HFAF COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3cc4ccccc4oc3=O)cc12 9428236 IROINMKVBGRHPX-UHFFFAOYSA-N 420.421 2.624 0 3 HFAF CN1CCN(C(=O)C2=C[C@H](c3ccccc3)C[C@H](OCc3ccc(CO)cc3)O2)CC1 13634823 HVEGYZCXDRDCOO-LADGPHEKSA-N 422.525 2.884 0 3 HFAF COc1ccc(OC)c(CN2C(=O)CC[C@@]2(C)c2nnnn2Cc2ccccc2)c1 95602311 IZYZEIROXUHKEF-QFIPXVFZSA-N 407.474 2.776 0 3 HFAF O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSc1ccccc1 13533714 HQXFKEJQGYJPLP-AWEZNQCLSA-N 423.288 2.779 0 1 HFAF CC(C)CNC(=O)c1ccc(C(=O)N2CCN(c3ncccc3NC(C)C)CC2)nc1 13818469 BISDGMAPDFPKES-UHFFFAOYSA-N 424.549 2.645 0 1 HFAF COc1c(O)cc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1O 14616663 LNCBEMLMMVNPOD-UHFFFAOYSA-N 420.370 2.620 0 1 HFAF biogenic CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Oc3ccccc3)[C@H]2SC1 26572756 ZXOWVQYNUXZWGF-FUHWJXTLSA-N 405.472 2.508 0 1 HFAF Cc1c(C)c2c(c(C)c1OC(=O)CCCN)C[C@H](CCn1ccc(=O)c(O)c1C)O2 26974835 VIDLWPUWNBUVBX-KRWDZBQOSA-N 414.502 2.826 0 1 HFAF O=C(c1c(C(F)(F)F)[n+](=O)c2ccccc2n1O)N1CCN(c2ccccc2)CC1 71329790 VOSSOZKOUNNQER-UHFFFAOYSA-N 419.383 2.774 0 1 HFAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)[C@@H]1C=Cc2ccccc2C1 72139352 OXRGOVBVXVPZHD-HXUWFJFHSA-N 416.525 2.968 0 1 HFAF O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO 95677478 HBSXUOUHADHDTK-GMBSWORKSA-N 421.448 2.554 0 1 HFAF Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5ccccc5)cc4[C@H]32)c1 95877721 OYEHFIBBEDJBPJ-WEYGHZABSA-N 424.526 2.625 0 1 HFAF CC(=O)c1ncccc1NC(=O)[C@H]1CC[C@H](N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)CC1 101472758 OETCLXZXWZTAOY-XKZKZQRRSA-N 409.486 2.813 0 1 HFAF CCCCNc1ncc(-c2ccc(CNCCO)cn2)c(N[C@H]2CC[C@H](O)CC2)n1 103242255 NLXWFBBYANWXPR-HDICACEKSA-N 414.554 2.548 0 1 HFAF CCOP(=O)(OCC)[C@@H](O)C1=C(N(C)C)C(=O)N(c2ccccc2Cl)C1=O 169349080 OKYDJIRKVCVHTF-QGZVFWFLSA-N 416.798 2.613 0 1 HFAF Cc1c(O)n(-c2ccc(S(C)(=O)=O)cc2)c(=O)n1Cc1ccnc2ccccc12 169724684 DEACYIIIJLMORG-UHFFFAOYSA-N 409.467 2.653 0 1 HFAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 201098749 KLSNYAQBHQRFLB-YOMUGFJLSA-N 420.575 2.505 0 1 HFAF O=C(Nc1ccc(CN2CCOCC2)cc1)c1[nH]ncc1Nc1ncnc2[nH]ccc12 205800230 GFXJPWQHPZNCGC-UHFFFAOYSA-N 418.461 2.509 0 1 HFAF CCCN1C(=O)C[C@@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O 253870004 JZYWURDDTHXMTI-IKVWTGGYSA-N 420.531 2.500 0 1 HFAF COc1cc2c3c(c1)O[C@]1(CO[C@]4(CCN(C(=O)OC(C)(C)C)C4)C1)[C@@H](C2)C3=O 587443877 MMVFJZHDRFHXMS-ITEAAPOESA-N 401.459 2.981 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(Br)nn1C 587866439 DMQCRAAYYQRVFZ-UHFFFAOYSA-N 403.162 2.853 0 1 HFAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2ncccc2c1 653790168 KMJYADFMHZLHPA-UHFFFAOYSA-N 409.389 2.852 0 1 HFAF Cc1ccn2nc3c(c2n1)CN([C@H]1CO[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3 653874625 QZZSCRGUGISYCP-XTDINYQCSA-N 403.408 2.628 0 1 HFAF CCOC(=O)C1=C[C@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)c2ccc(O)cc2O1 963020251 DVYBVOIBAVYDCX-ZLOXQWCVSA-N 406.438 2.529 0 1 HFAF CCc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(C)cn3)nn(C)c2=O)n(C)n1 1772634010 SPXDPBNLIJZYEL-QAPCUYQASA-N 408.506 2.574 0 1 HFAF CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C)C(=O)c1ccccc12 95567744 ORBKVGHLCVBGGZ-OFNKIYASSA-N 411.454 2.896 0 3 HFAF CCOc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NC[C@@H](O)CO)cc1 773827 MUYKAYIBQWSWII-MRXNPFEDSA-N 400.406 2.629 0 1 HFAF Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 6739216 MUGZNZFUKSRQSJ-ZLIFDBKOSA-N 407.561 2.547 0 1 HFAF COc1cc2nc(N3CCC(OC[C@H](O)c4ccccc4)CC3)nc(N)c2cc1OC 27560581 PIZXNXQJJKIILK-IBGZPJMESA-N 424.501 2.948 0 1 HFAF COc1c(O)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 73258606 NCOSWHAFUOTDGQ-HNNXBMFYSA-N 415.442 2.577 0 1 HFAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(C)(C)N(C)C)cs1 82069248 BRNYOHSMTNFSHO-INIZCTEOSA-N 403.548 2.930 0 1 HFAF CC(=O)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccnc(N)c1 84614527 GNMRRMQTQHVKKK-UHFFFAOYSA-N 402.410 2.923 0 1 HFAF O=C1NC[C@@H](c2ccc(OCCCN3CCOCC3)cc2)N1c1ccc2[nH]cnc2c1 116195121 VNLUXDHKOVSXJY-QFIPXVFZSA-N 421.501 2.935 0 1 HFAF CNC(=O)N1CCC[C@@H](c2nc(-c3cnc(-c4ccccc4)nc3)cn2C(=O)NC)C1 118727088 GPFBOVGVJLHTRH-MRXNPFEDSA-N 419.489 2.713 0 1 HFAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)C3CC3)cc2[C@@H]1Cc1ccccc1 142434560 JWNSHDCTTNZQAP-VXKWHMMOSA-N 400.544 2.747 0 1 HFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@@H]4CN(C(=O)C5(O)CCC5)C[C@@H]4C3)nc21 144980847 FPFNPRKXLNULEV-SJORKVTESA-N 424.545 2.558 0 1 HFAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 169296349 WLSHBMZDASMLPX-GPMSIDNRSA-N 418.515 2.555 0 1 HFAF C[C@H](O)[C@H]1CN(C(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CCO1 224778360 LLTROHHXXKETDB-LHSJRXKWSA-N 422.460 2.754 0 1 HFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC(C)C4)c3F)C2)cc1 261138413 MPXGMIUZRNLGJX-HNAYVOBHSA-N 413.497 2.927 0 1 HFAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 299878766 JSBNXEDXOJURMW-VAMGGRTRSA-N 414.502 2.603 0 1 HFAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(C)(=O)=O)ccc3[nH]2)cc1 586936919 BOOSUYYQFAFSGG-LBPRGKRZSA-N 407.517 2.710 0 1 HFAF COC(=O)[C@@H]1N2CCC(CC2)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344477 GVYKVHXYYXGBIC-NWSQWKLXSA-N 411.429 2.896 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1OCC(=O)NC[C@H]1CCCO1)O2 587387930 UWYHSXQUTUGQSR-QVKFZJNVSA-N 410.470 2.958 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(C(F)(F)F)N1 587708204 ZYMICFISQCRUGI-KRTXAFLBSA-N 404.223 2.925 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587744472 BSVGMKUSJBDPJC-ASCAZGACSA-N 408.271 2.894 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)N1 587751254 LTZMPPXTVCVDBZ-NSPYISDASA-O 419.274 2.944 0 1 HFAF O=C1[C@H]2C[C@@H](CN2C(=O)c2cnccn2)Oc2ccccc2N1Cc1ccccc1 2356299471 IAWGIFPQISVOPQ-FXAWDEMLSA-N 400.438 2.686 0 1 HFAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@H]([C@](C)(O)CCCCO)O3 2356579418 BOXWJDJXOPFDHF-XMSQKQJNSA-N 404.459 2.765 0 1 HFAF COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1 61921788 BVQWYDMOVFWUGX-WELBPKCISA-N 412.442 2.888 0 3 HFAF C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccco1 82141884 QVPXFXDRMMEVJC-ZOBUZTSGSA-N 411.506 2.747 0 1 HFAF COc1ccc(CNc2nc(NCCO)nc(NCc3ccc(OC)cc3)n2)cc1 84733646 PDNBUYQRCGHOEX-UHFFFAOYSA-N 410.478 2.517 0 1 HFAF CS(=O)(=O)c1ccc([C@@H](C[C@@H]2CCOC2)C(=O)Nc2cnccn2)cc1Cl 95586867 FCJWBSWAOPKNOK-GXTWGEPZSA-N 409.895 2.682 0 1 HFAF O=C(N[C@H]1CC[C@H](CCn2cc(-c3ccccc3)nn2)O[C@@H]1CO)c1ccccc1F 95905480 LXQZLSCKXROYOS-PIPMEXSNSA-N 424.476 2.813 0 1 HFAF CC(=O)N1CC=C(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96169002 PLVMZWXVIIOYTL-UHFFFAOYSA-N 401.470 2.928 0 1 HFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@@H](O)CN1c1nc(-c2cccc(Cl)c2)cs1 299887298 YPLXVIDMZIQZSS-INMHGKMJSA-N 407.923 2.698 0 1 HFAF CCS(=O)(=O)c1ccc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2c1 586926763 QBTCLGMXZLHFDU-UHFFFAOYSA-N 420.512 2.576 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587039809 FZDWTSCYQWFRAB-DOTOQJQBSA-N 402.545 2.760 0 1 HFAF COC(=O)c1cc2[nH]c(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)nc2cn1 587123567 DQYBUZDZCVIRBM-UHFFFAOYSA-N 414.365 2.981 0 1 HFAF COc1cc2c3c(c1)O[C@H](c1ccccc1OCC(=O)NC[C@@H]1CCCO1)[C@@H](C2)C3=O 587432083 KDBRBMDTMOHXKH-VRXSFPRUSA-N 423.465 2.858 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)N3CCCC3=C2C(=O)O)N1 587791249 KNQYVEAINRKHNY-NIVTXAMTSA-N 409.255 2.683 0 1 HFAF O=Cc1cc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc(C=O)c1O 962665907 LNMRJOFIEGJQPY-AUSIDOKSSA-N 404.422 2.753 0 1 HFAF COc1ccc([C@]2(C3CCNCC3)NCCc3ccc(C(=O)N(C)C)cc32)cc1OC 962926484 PFTPUGSRKWEJLK-VWLOTQADSA-N 423.557 2.795 0 1 HFAF C[C@H](NC(=O)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1)c1nccs1 1772570111 RVBDQUZBSMCHTI-LBPRGKRZSA-N 408.487 2.922 0 1 HFAF COc1cccc(-c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)n1 1772586760 WYNHIIGCMSYRNZ-OAHLLOKOSA-N 406.490 2.867 0 1 HFAF CN(C)C(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1 1857552802 DLDHQUYJALROQX-UHFFFAOYSA-N 401.513 2.803 0 1 HFAF O=C1CCc2c(cccc2N2CCN(C[C@H](O)CNc3ccc(Cl)cc3)CC2)N1 1857564646 RPLAGKHUUSWBJZ-GOSISDBHSA-N 414.937 2.820 0 1 HFAF O=S(=O)(c1ccc2c(c1)c(=Nc1ccccc1)[nH]n2C1CC1)N1CCC(O)CC1 1911586785 RVRVQZYCDXDCJH-UHFFFAOYSA-N 412.515 2.682 0 1 HFAF CC1(C)C[C@@H]2OC(=O)[C@H](Cc3ccccc3)N=C2[C@]23C(=O)O[C@@H]4OCC(=CC[C@H]12)[C@@H]43 2356722834 RBSOENWVDSWYOE-LUCLQNQYSA-N 407.466 2.856 0 1 HFAF CO[C@@H]1C=C(C)[C@H]2[C@H]([C@@H]1C(C)C)[C@@H]1O[C@@H]2C[C@](C)(O)[C@H](O)CC[C@]1(C)OC(C)=O 2356802464 SGXBBYCVKOHAAU-BJWSVBQHSA-N 410.551 2.851 0 1 HFAF Cc1cc(=O)n2nc(N3CCC(C(=O)N[C@@H]4CCCc5ccccc54)CC3)sc2n1 4437674 WIPVKJZNGAGNLB-GOSISDBHSA-N 423.542 2.870 0 3 HFAF Cc1cccc(N(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)c1 5068282 KRBRBZVSKASNMT-MRXNPFEDSA-N 416.528 2.816 0 3 HFAF Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(C)c3)CC2)cc1 8680065 AQGMKIKWCJXEAC-UHFFFAOYSA-N 416.543 2.743 0 3 HFAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2OCC(=O)N1CC(F)(F)F 199206537 JILXFNKAJKFFHH-GOSISDBHSA-N 422.359 2.921 0 3 HFAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 5069851 AFBROXAAKQYLPY-SFHVURJKSA-N 421.538 2.733 0 1 HFAF CSCC[C@@H]1[C@H](O)[C@@H](O)[C@@H](CCSC)N(CC2CC2)C(=O)N1CC1CC1 6485357 QLVYCDTXENMCPX-BDXSIMOUSA-N 402.626 2.509 0 1 HFAF CCN(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1ccc(OC)cc1 13493920 LSYLYSCUWKYKFK-HXUWFJFHSA-N 420.513 2.985 0 1 HFAF Nc1ncccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 13760426 VXSBWAZGDNTUOU-UHFFFAOYSA-N 410.547 2.606 0 1 HFAF Nc1ncnc2c1ncn2CCOC[P@]1(=O)OCC[C@H](c2cccc(F)c2)O1 28974447 QDHMZMNQVWKHMU-SUMNFNSASA-N 407.342 2.893 0 1 HFAF O=P(O)(O)C(C[n+]1ccc(-c2cccc(-c3ccccc3)c2)cc1)P(=O)(O)O 35049985 SQOGOIVGULMYRP-UHFFFAOYSA-O 420.318 2.990 0 1 HFAF COc1cc2nc([S@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2cc1NC(C)=O 72174920 PWXYXXUVAGAKQJ-NDEPHWFRSA-N 402.476 2.858 0 1 HFAF CCc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2 95592115 VYKWUKHQWPYYBR-UHFFFAOYSA-N 422.407 2.554 0 1 HFAF Cc1nc(N2CCN([C@@H]3CCCCO3)C2=O)sc1C(=O)NCc1cccnc1 103236137 QNOOBSWFRICUMO-HNNXBMFYSA-N 401.492 2.545 0 1 HFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(CO)c3)C(C)(C)C2=O)cn1 115732289 CCFDOSTXMHLBFB-UHFFFAOYSA-N 423.473 2.776 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1 169337792 CVFRAPADPJHEKM-PTROGCMSSA-N 423.532 2.781 0 1 HFAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc(-c4ccccc4)ncc2C[C@]3(O)[C@H]1C5 169344676 XUUWKSLSKQMXRE-MFLYFGCISA-N 413.477 2.768 0 1 HFAF NCCCCc1c(O)n([C@H](CC2CCCCC2)C(N)=O)c(=O)n1Cc1ccccc1 169715827 LICMUBHZIVYHQX-HXUWFJFHSA-N 414.550 2.682 0 1 HFAF O=S(=O)(c1cn([C@H]2CCCNC2)c2ncccc12)[C@@H]1C(Cl)=N[C@@H]2SC=CN21 169720149 YWSGCZJPNJQWOG-JECHBYEQSA-N 423.951 2.515 0 1 HFAF C[C@@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc(F)c1 205028992 RIYAWYHUINNKHQ-OUZNOSRWSA-N 421.436 2.796 0 1 HFAF CCNC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1 261101074 GHUQKVSFWUZIJR-WKILWMFISA-N 423.517 2.898 0 1 HFAF NC(=O)NCCC[C@H](N)c1nc2cc(Br)c(Br)cc2[nH]1 587260480 XHKARFYNUDJEGQ-QMMMGPOBSA-N 405.094 2.536 0 1 HFAF COc1cc2c3c(c1)OC1(CCN(S(=O)(=O)c4ccc(C)cc4)CC1)[C@@H](C2)C3=O 587447505 ARCYZXAQGDZYKZ-SFHVURJKSA-N 413.495 2.975 0 1 HFAF COc1cc2c(cc1F)[C@]1(C(=O)N2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962662634 ITBDLVDMXFROCX-GOTSBHOMSA-N 421.428 2.677 0 1 HFAF Nc1cccc(CS(=O)(=O)N2CCCC[C@@H]2C(=O)OCCCc2cccnc2)c1 1772604616 LQIJPNFAXAXJTQ-HXUWFJFHSA-N 417.531 2.524 0 1 HFAF COc1ccccc1N1CCN(CCCCOc2ccn3nc(CO)cc3c2)CC1 1772653525 BKIDSLXJSKMVCJ-UHFFFAOYSA-N 410.518 2.816 0 1 HFAF Cc1oc(CCNCCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccc1F 1857608628 DSPOJCXYXVAKNF-UHFFFAOYSA-N 422.464 2.698 0 1 HFAF COC(=O)C[C@@H](CCc1ccc(NS(C)(=O)=O)cc1)c1cccc(C(=N)N)c1 13776593 JRVSMBQXSSFFJC-MRXNPFEDSA-N 403.504 2.622 0 1 HFAF COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc(OC)c1O 15271641 LVLRHAMDYICZAN-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic COc1cc(-c2cn(-c3cc(OC)c(OC)c(OC)c3)nn2)cc(OC)c1OC 28567576 AYRNPKFDUZHVBK-UHFFFAOYSA-N 401.419 2.986 0 1 HFAF CCOC(=O)[C@@H](CCc1ccccc1)N1C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]1C 58476092 NDDYKENLGBOEPD-WTOYTKOKSA-N 420.509 2.735 0 1 HFAF C=CC(=O)Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1 73221455 KEQAZFVBBYCPLV-UHFFFAOYSA-N 401.426 2.873 0 1 HFAF O=C1N=C2[C@@H](C(=O)N=C3SC([N+](=O)[O-])=CN32)[C@H](c2ccccc2C(F)(F)F)N1 95585584 GFRNAZBSDIYTIO-UWVGGRQHSA-N 411.321 2.505 0 1 HFAF CC(C)n1cc(-c2cc(-c3ccc(C(=O)N4CCOCC4)c(F)c3)cnc2N)nn1 142744105 LZHZPHPPLHTMIZ-UHFFFAOYSA-N 410.453 2.782 0 1 HFAF CCOC[C@H]1COc2c(cc3[nH]cc(C(=O)OCC)c(=O)c3c2C(F)(F)F)O1 169345476 BESUBBORYMLYIQ-VIFPVBQESA-N 401.337 2.900 0 1 HFAF CCOP(=O)(OCC)[C@H](O)C1=C(N(C)C)C(=O)N(c2cccc(Cl)c2)C1=O 169348854 PKELUVZIDXYOKU-KRWDZBQOSA-N 416.798 2.613 0 1 HFAF CCn1cc(-c2cc3c(-c4cccc(N5CC[C@@H](F)[C@@H](N)C5)n4)n[nH]c3cn2)cn1 205263259 BUCZZJIVGARTQA-CVEARBPZSA-N 406.469 2.779 0 1 HFAF COCCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21 220206173 LTNLOFRZSURVQE-OXQOHEQNSA-N 400.523 2.503 0 1 HFAF CC(=O)OCON[N+](=O)N1CCC[C@H]1COC(=O)[C@H](C)c1ccc(CC(C)C)cc1 514290502 DLNSSMQFTOEXFK-UZLBHIALSA-N 422.502 2.647 0 1 HFAF COc1cc2nc(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)[nH]c2cc1OC 586946759 OWBSJOPQLWAYMC-AWEZNQCLSA-N 417.487 2.704 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1Cl)O2 587412218 YASQPBFFXQJWOI-ABAIWWIYSA-N 409.895 2.802 0 1 HFAF COC(=O)[C@H](C)[C@@]1(c2cnccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589297 ULRDPFXOIXLZGX-CYYCYGDNSA-N 406.394 2.848 0 1 HFAF Cc1ccc(CN2CCN(CC(=O)n3ncc4ccc(Cl)cc4c3=O)CC2)cc1 587655226 XJSSQROKXSNKMI-UHFFFAOYSA-N 410.905 2.816 0 1 HFAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](C)NS(C)(=O)=O 587860525 ZDPDIPCTEVOXSJ-SECBINFHSA-N 406.291 2.834 0 1 HFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nnc(NN)c2ccccc12 587868954 YCYQKXRKEOGBRV-UHFFFAOYSA-N 401.352 3.191 0 1 HFAF O=C(NCCCn1ccnc1)c1cc([C@]2(C3CC3)NCCc3ccc(O)cc32)c[nH]1 963354223 VGHZXEGZXWGWTG-QHCPKHFHSA-N 405.502 2.536 0 1 HFAF O=C1NCCn2c(C3CCN(C(=O)c4ccccc4Cl)CC3)nc3cncc1c32 1857588164 QWHBOKIAPQHJQG-UHFFFAOYSA-N 409.877 2.848 0 1 HFAF COc1ccccc1N1CCN(C(=O)CCN2CCN(Cc3ccccc3)CC2)CC1 1857616345 AVKAITMKSOAVIE-UHFFFAOYSA-N 422.573 2.552 0 1 HFAF CN(C)c1ccc(NC(=S)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCCC2)cc1 2356609740 LROULWDLXQTYTM-OPYAIIAOSA-N 401.624 2.845 0 1 HFAF CC(=O)[C@H](C(=O)NCc1ccccc1)N(CC(C)C)C(=O)C(=O)c1cccs1 205859886 LQINBKZRJAGLOA-GOSISDBHSA-N 400.500 2.689 0 3 HFAF OC1=NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(O)cc3)c3ccccc32)CC1 26377717 RFFRELQFYPAOJT-PKTZIBPZSA-N 406.530 2.816 0 1 HFAF COc1ccc2c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(=O)oc2c1 26771578 DMVAUWJZWJNTJA-LJQANCHMSA-N 420.421 2.638 0 1 HFAF biogenic N=C(N)c1ccc2c(c1)c(CCO)cn2CC(=O)N1CCC(Cc2ccccc2)CC1 28090280 IJFCVLCZTTXIDS-UHFFFAOYSA-N 418.541 2.941 0 1 HFAF COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(C(=O)N(C)C)C3 35517220 INGYNNDDJIOBJA-UHFFFAOYSA-N 412.515 2.749 0 1 HFAF CN1[C@H]2CC[C@@H]1[C@H](C(=O)NCCF)[C@H](c1ccc(I)cc1)C2 36271365 TYMDLSGAYXMOMK-CAOSSQGBSA-N 416.278 2.943 0 1 HFAF CC(=O)Nc1cc(N2CCC[C@@H]2COc2ccccn2)nc(-n2nc(C)cc2C)n1 40379670 MDXHAAVALMQUQH-QGZVFWFLSA-N 407.478 2.680 0 1 HFAF O=c1cc(-c2ccc(OCCOCCOCCOCCO)cc2)oc2ccccc12 42964003 MAAQXHDDKQLMOC-UHFFFAOYSA-N 414.454 2.881 0 1 HFAF OC[C@H]1O[C@@H](n2ccc3c(-c4cccc5c4oc4ccccc45)ncnc32)[C@H](O)[C@@H]1O 66058936 KAMGJNQWHLPIEN-ZDXOVATRSA-N 417.421 2.609 0 1 HFAF COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cccc(OC)c1O)CC2 82155771 RRTIECMMNJVJOK-UHFFFAOYSA-N 414.502 2.986 0 1 HFAF CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C3)c2c1Cl 95587810 FJYQXFNBDXOZGN-UHFFFAOYSA-N 412.910 2.810 0 1 HFAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95795020 OYTAUEGCMGTHPC-QNWVGRARSA-N 407.514 2.751 0 1 HFAF COc1ccc(NC(=O)CCSc2nnc(Cn3nnc4ccccc43)o2)cc1 103207069 CCQXPRLXWBGZPP-UHFFFAOYSA-N 410.459 2.992 0 1 HFAF N#Cc1c(N)nc(OCc2ccnc(C(=O)NC3CC3)c2)c(C#N)c1-c1ccccc1 146122828 WKAHMRMVDYWVPB-UHFFFAOYSA-N 410.437 2.940 0 1 HFAF Cn1ncc2ccc(-c3cc(NC[C@@H](O)CN4CCc5ccccc5C4)ncn3)cc21 219728938 VOJDZJGLSUFEGA-OAQYLSRUSA-N 414.513 2.861 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3cccnc3SCC(=O)O)nc2c1 586967551 AQCORDIRRXMGGQ-UHFFFAOYSA-N 420.516 2.832 0 1 HFAF Cc1cc(-c2nc3c(O)nc(S)nc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587124171 IXIFBVKDHBWZTA-UHFFFAOYSA-N 405.383 2.584 0 1 HFAF Cc1ccc2c(ccc3nc(CNC(=O)CNC(=O)OCc4ccccc4)[nH]c32)n1 587226615 CEMWVYICNJPMGS-UHFFFAOYSA-N 403.442 2.962 0 1 HFAF COC(=O)[C@@H]1N2CCC(CC2)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344474 GVYKVHXYYXGBIC-IEIRFRATSA-N 411.429 2.896 0 1 HFAF Cc1nc2nc(O)nc(O)c2cc1[C@H](c1ccco1)[C@H]1C(=O)Oc2ccccc2C1=O 587560754 JWLHSAWXNHFUPM-IAGOWNOFSA-N 417.377 2.887 0 1 HFAF COc1cnc2ccc(=O)n(CCN3CCN(C(=O)Nc4ccc(C)cc4)CC3)c2c1 653793150 CGZWZKGXKDXSRX-UHFFFAOYSA-N 421.501 2.563 0 1 HFAF COC(=O)c1ccc(N)c([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c1 962622195 AMSQUEHNRFZERU-JKSUJKDBSA-N 410.348 2.642 0 1 HFAF COc1ccc(NC(=O)C[C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(OC)c1 963486985 AOJDZBSOHUYCOD-KSFYIVLOSA-N 414.458 2.561 0 1 HFAF Cc1cccnc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857611980 LWWZANGKWRSHLM-UHFFFAOYSA-N 406.515 2.985 0 1 HFAF COCC=C1CN2[C@H]3C[C@@]45C(=Nc6cc(OC)c(OC)c(OC)c64)OC[C@H]3[C@H]1C[C@@H]25 2356322283 NAVUUBORSSPTFW-MUUDJRKSSA-N 412.486 2.689 0 1 HFAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C(C)=O)c4ccoc4C[C@H]3[C@]12C 2356456884 UOELDQSKHYIUSX-XDCBDZAXSA-N 404.503 2.994 0 1 HFAF COc1ccc(CNCc2c(C(=O)N(C)C)nc3ccc(Cl)cn23)c(OC)c1 13596616 UGMZQXUEODBTJB-UHFFFAOYSA-N 402.882 2.997 0 3 HFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(F)c3)cnc2O[C@@H]1CN(C)C 95711093 XAOCIXPYQVKKOC-AUSJPIAWSA-N 401.482 2.669 0 1 HFAF NC(=O)c1ccccc1CNC(=O)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1 166245784 GFPUYIWUOVXVJD-UHFFFAOYSA-N 415.453 2.658 0 1 HFAF Cc1cc(N2C[C@@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)nc(C(C)C)n1 167143495 WGOSPVQVSGCNBS-QZTJIDSGSA-N 417.517 2.698 0 1 HFAF CC(=O)O[C@H](C)[C@@H](C)C(=O)O[C@H]1C[C@@H](C)C(=O)C/C=C2\C[C@H](OC2=O)[C@H]1C(C)C 238787215 AFUMIYBQVASBPA-ZXFXNOKMSA-N 408.491 2.999 0 1 HFAF O=C(O)CCC/C=C/C[C@H]1[C@H]2CC[C@@H](O2)[C@H]1CNC(=O)C(=O)Nc1ccccc1 299812720 PTHGQRLRBSEGBU-KHJJFOPISA-N 400.475 2.736 0 1 HFAF O=C(O)/C=C/c1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12 299852708 WPHDDZDMDKWFSJ-ONEGZZNKSA-N 409.833 2.980 0 1 HFAF N=c1[nH]c2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc-2c(Cl)[nH]1 587171567 SCZAFUCZWYJUSL-UHFFFAOYSA-N 418.841 2.977 0 1 HFAF CSc1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 587186492 YOMCNLUZRVOXJA-UHFFFAOYSA-N 414.228 2.832 0 1 HFAF CCOC(=O)[C@@H]1CN(CC)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580358 CAPDTDCHYYLPKG-BTCOZLQPSA-N 411.454 2.998 0 1 HFAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(S(=O)(=O)NCc2ccco2)cn1 587654143 IVIOVFNWQLMZHW-UHFFFAOYSA-N 416.846 2.506 0 1 HFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(N3CCC3)n2)cc1OC(F)F 653667738 OHXZCIWQONERPB-RYUDHWBXSA-N 406.462 2.626 0 1 HFAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1c[nH]c(C(=O)NCCCN(C)C)c1 963610345 OWSOXYHFJLIQRB-WNSKOXEYSA-N 414.550 2.511 0 1 HFAF COC(=O)C[C@@]1(c2ccc(C(=O)OC)cc2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963631273 CQQVAMSAEZAFSE-FATZIPQQSA-N 413.470 2.831 0 1 HFAF CS(=O)(=O)c1cc(-c2cccnc2)cc(S(=O)(=O)c2ccc(CN)s2)c1 1857568868 VIHMOJVYFRPWEY-UHFFFAOYSA-N 408.526 2.505 0 1 HFAF CCOc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1 2662225 ZDIRROLLJKKLCD-UHFFFAOYSA-N 405.472 2.739 0 3 HFAF Cc1ccc(S(=O)(=O)C2(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1 4789793 PREWUAKZPDMIEV-UHFFFAOYSA-N 402.491 2.789 0 3 HFAF CC[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 61855115 BLEAGDQCDRKTLY-LJQANCHMSA-N 424.480 2.863 0 3 HFAF Cn1cnc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)[C@H]2C(F)(F)F 11687788 OXAWPPBELKHOLO-BMLIUANNSA-N 420.357 2.786 0 1 HFAF NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1 20149014 BKDUVKJYBJDZQW-UHFFFAOYSA-N 402.480 2.703 0 1 HFAF in-vivo CCN(CC)C(=O)c1c(NCC(OC)OC)c2cccnc2n2c(C(C)C)nnc12 40391647 VSAXRXHWGOBYTE-UHFFFAOYSA-N 414.510 2.914 0 1 HFAF CCOCCn1nc(C)c2nc(NC3CCNCC3)nc(Nc3cc(C)ccn3)c21 49088987 SFQDLGJERYKWGV-UHFFFAOYSA-N 410.526 2.782 0 1 HFAF CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C1=NNC(=O)C1 100730493 AHGJSSOYEVDZGQ-HKUYNNGSSA-N 416.522 2.878 0 1 HFAF CCCN(C(=O)[C@H]1CC(=O)N(c2ccccc2[C@H](C)CC)C1)[C@@H]1CCS(=O)(=O)C1 102509550 XQTAISLGJCAZLA-FGTMMUONSA-N 420.575 2.979 0 1 HFAF COc1nn(CC(=O)O)c(C)c1Cc1ccccc1S(=O)(=O)c1ccccc1 103238000 GAWRPHSKIQKPHI-UHFFFAOYSA-N 400.456 2.708 0 1 HFAF N#Cc1cc([C@@H](CN2CCC2)Nc2nnnc3c(C(N)=O)cccc23)ccc1Cl 143353354 UVBULURUUGWOSB-QGZVFWFLSA-N 407.865 2.508 0 1 HFAF COC[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)COC)cc2)cc1 144909868 IEEQNGWRAMFDAP-BGYRXZFFSA-N 404.503 2.785 0 1 HFAF COc1ncc(C(F)(F)F)cc1Cn1cc(C(=O)NCCO)c2ncc(C)cc21 169353744 BWHKHXLTHGBDMK-UHFFFAOYSA-N 408.380 2.538 0 1 HFAF CC[C@H]1O[C@@]2(C)[C@@H](O)[C@H](/C=C\C=C/C=C\c3oc(=O)cc(OC)c3C)O[C@]1(C)[C@H]2O 238778720 ZPRKRBDMVCYLBR-PTENUGLWSA-N 418.486 2.529 0 1 HFAF CC(=O)N1CCN(C(=O)Nc2ccc(N3CC[C@H](N4CCC[C@H]4C)C3)c(C)c2)CC1 261160965 QVEYYVHLQBRQNF-NQIIRXRSSA-N 413.566 2.754 0 1 HFAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587396682 VOUKMXLTJIECDA-SZNDQCEHSA-N 404.463 2.711 0 1 HFAF CCOC(=O)[C@H](F)[C@]1(C(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587716846 DXMQGRNNDZXYKO-QPWKKTDDSA-N 420.250 2.782 0 1 HFAF CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2[C@H]2CCOC2)C1 1772614056 ZNIQPKLUCOYTFF-IBGZPJMESA-N 406.490 2.893 0 1 HFAF CN1C(=O)[C@]2(N[C@H]1N)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1 1772624813 TWHWYAHQBVYGMP-ILBGXUMGSA-N 419.525 2.685 0 1 HFAF Cc1ccc(Nc2nccc(N(C)c3ccc4cn(C)nc4c3)n2)cc1S(N)(=O)=O 1857744349 SYZAZCLNXYJGPX-UHFFFAOYSA-N 423.502 2.831 0 1 HFAF O=C(Cn1nc(Cc2ccncc2)c2ccccc2c1=O)N1CCc2ccccc2C1 4907018 XZBVOBVPOVYLGF-UHFFFAOYSA-N 410.477 2.967 0 3 HFAF aggregator Cn1c(C(=O)NCCN2CCc3ccccc3C2)cc2c(=O)[nH]c3ccccc3c21 8578790 XAOZEOPPEUJQEV-UHFFFAOYSA-N 400.482 2.808 0 3 HFAF aggregator Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(-c3cc(C)no3)cc2)cc1 6942099 SUFXYIFKXMKAHZ-UHFFFAOYSA-N 413.499 2.895 0 1 HFAF C[C@H](NC(=O)CCCn1ncn2c(cc3occc32)c1=O)c1ccc2c(c1)OCCO2 8965131 AZZCDKTWKMGFEI-AWEZNQCLSA-N 422.441 2.671 0 1 HFAF COc1cc(O)c2c(c1)/C=C/CC(=O)NCCCCNC(=O)CCC[C@H](C)OC2=O 40936702 OHKYYPKUAJKKED-VFADXPBXSA-N 418.490 2.546 0 1 HFAF O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)N[C@@H](CO)C(=O)O)cc2)cn1 72125749 OKGPCLVWJSTPHM-SFHVURJKSA-N 420.425 2.568 0 1 HFAF CN(C)CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081057 DOZLOIUBFLOCMU-MRXNPFEDSA-N 413.499 2.849 0 1 HFAF COc1cc2nc(N3CCC(O)CC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82127957 GXUPVGDKDWBVNZ-UHFFFAOYSA-N 424.501 2.968 0 1 HFAF O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)N1CCC(F)(F)CC1 84620070 LWWISWXZWWDFRB-UHFFFAOYSA-N 404.442 2.715 0 1 HFAF C[C@H](O)c1ccc(N2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1 84688155 JFAMDMWBNSKMDL-WMLDXEAASA-N 421.463 2.766 0 1 HFAF COc1cnnc(Nc2cc(-c3c(Nc4cc[nH]n4)nc4cccnn34)nc(C)n2)c1 95555281 UNITWMRQPUTNPC-UHFFFAOYSA-N 415.421 2.504 0 1 HFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)c2ccccn2)CC1 95794518 LDZKXLPPWXIAKQ-HXUWFJFHSA-N 420.513 2.724 0 1 HFAF CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874917 PCYHNEHKQZPWLJ-DNVJHFABSA-N 414.571 2.928 0 1 HFAF C[C@@H]1CCC[C@@H](NC(=O)C2CCC(C/N=c3/c(N4CCCC4)c(O)c3=O)CC2)[C@@H]1C 101646535 MBVJVTIXHJSHNG-TWMJJJFMSA-N 415.578 2.876 0 1 HFAF COCCN1CCC(Nc2cc(N(C)Cc3ccccc3)nn3c(C)nnc23)CC1 146643606 SGXCXCUPDPUSGP-UHFFFAOYSA-N 409.538 2.592 0 1 HFAF Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N[C@@H]3CCC[C@H]3O)c2n1 169704265 GYPXDOPFEWTHRF-GUDVDZBRSA-N 424.480 2.557 0 1 HFAF CCN(C)c1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F 261072116 AGUBBMVSDNZNSX-KBXCAEBGSA-N 401.486 2.927 0 1 HFAF C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H]([S@@](=O)c2ccc(O)cc2)CC(=O)O1 299809507 CWDPXIRMHATEAZ-MQRJKHCQSA-N 422.543 2.678 0 1 HFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299886558 XJGDDBFRDQCDSW-JMUQELJHSA-N 421.497 2.914 0 1 HFAF COc1ccc(S(=O)(=O)Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 586920645 PARHXHDCEQUWLJ-UHFFFAOYSA-N 406.773 2.959 0 1 HFAF NCCOCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587245831 ZIENMONNFJSWIN-UHFFFAOYSA-N 414.409 2.858 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)O2 587395208 LTIOBINNLMCYSO-KBXCAEBGSA-N 417.506 2.674 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2NC(=O)C=C(C(F)(F)F)N2)N1 587716213 CTLPISDEDLBGIQ-RILORBHGSA-N 408.193 2.655 0 1 HFAF Cc1cc2c(cc1F)[C@@]1(NCC2)[C@@H]2CN(Cc3ccccc3)C[C@H]1CS(=O)(=O)C2 962092972 OHKCQCBFBWWYNN-JHDGKUDLSA-N 414.546 2.652 0 1 HFAF COCCOc1n[nH]c2cc(NC(=O)N[C@H](COC)c3ccc(F)cc3)ncc12 1772627737 RZRMXGLZSLKXGU-MRXNPFEDSA-N 403.414 2.631 0 1 HFAF N=c1nc(O)c2c(Cc3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3)c[nH]c2[nH]1 1857568810 JNRSKWXVEYVQFX-UHFFFAOYSA-N 403.398 2.617 0 1 HFAF O[C@@H]1[C@@H](NC2CCC(F)(F)CC2)[C@H]2CO[C@@H](O2)[C@@H]1n1cc(-c2ccccc2)cn1 2356568913 GHELROMETDOKBO-IVDHNXQLSA-N 405.445 2.743 0 1 HFAF COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc(O)c1OC 15271643 VGUJFXQAVCKLOB-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(N)=O)CC[C@@H]12 28711095 UEWRMPOZRVZJEA-HZLQQORQSA-N 424.519 2.598 0 1 HFAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)N3CCCCC3)c(-c3ccc(F)cc3)n2)C1 82140725 CYLJGMIINPBXHM-INIZCTEOSA-N 411.481 2.611 0 1 HFAF O=C(Nc1cccc(-c2cn3c(CN4CCNCC4)csc3n2)c1)c1cnccn1 96921384 MSOUXXXLKLRBCZ-UHFFFAOYSA-N 419.514 2.510 0 1 HFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)CC1 104186602 SXPRMMUYDYEWLW-FYYLOGMGSA-N 406.530 2.532 0 1 HFAF CN(C)CCOc1ccc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2c1 587024271 SBXLUMNOLBYOQQ-UHFFFAOYSA-N 418.523 3.293 0 1 HFAF CCC12CN3CCN(CC(C3)[C@]13Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1)C2 587588135 JNKNJLFPEPFLDQ-NVKLRYJASA-N 406.482 2.750 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCCNS(=O)(=O)C1CC1 587606404 HUYCXENUEBZWKW-AEFFLSMTSA-N 403.456 2.584 0 1 HFAF CCOC(=O)[C@@]1(c2csc(N)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614370 SEALTIJAUKDZHS-YWZLYKJASA-N 412.423 2.851 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CNS(=O)(=O)c3ccsc32)N1 587843630 JJVWQOKODZSDRI-VXJOIVPMSA-N 417.325 2.719 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2cccnc2)N1 587851377 WIATWEGTFISZOT-GTNSWQLSSA-N 413.312 2.806 0 1 HFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1[nH]cnc1C(=O)NC 587867101 VLCMYPLJBOMYTD-UHFFFAOYSA-N 407.352 2.739 0 1 HFAF NC(=O)C[C@@H]1CCCC[C@@H]1CNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1 1911576439 HYTVWZSYYLWZPR-KSZLIROESA-N 418.538 2.541 0 1 HFAF COc1ccc(CC(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@@H]2O)cc1 2356286640 JRHAGGYWQIYFKV-CUDHKJQZSA-N 409.404 2.651 0 1 HFAF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]2[C@@]1(C)OC(C)=O 2356449708 VLYRSZRHGKABOD-QFOSDGOKSA-N 406.475 2.958 0 1 HFAF O=C(N1CCOCC1)N1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccc(F)cc21 606168 RWUOGVWORJUNJA-UHFFFAOYSA-N 410.409 2.711 0 1 HFAF O=C(O)CCC/C=C/C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CNC(=O)CNC(=O)c1ccccc1 26499227 ASUGGXHLOUIWCW-URXXEUQSSA-N 414.502 2.527 0 1 HFAF CCn1ncc2c(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21 45374788 DPFONBIFXAOZIL-IYBDPMFKSA-N 407.478 2.632 0 1 HFAF CC(=O)N1CCN(C(=O)Nc2ccc(N3CC[C@@H](N4CCC[C@@H]4C)C3)c(C)c2)CC1 59260780 QVEYYVHLQBRQNF-GHTZIAJQSA-N 413.566 2.754 0 1 HFAF Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccc(-c4cnn(C5CC5)c4)cn23)n1 95553773 XODHFMOZHXRSNF-UHFFFAOYSA-N 413.449 2.742 0 1 HFAF Cc1nc(N(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 96271669 MRNZGPHTJGXLIK-UHFFFAOYSA-N 422.455 2.798 0 1 HFAF CON(C)C(=O)C(=O)N(C)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 103236733 YOUFNMPEIKPQPW-UHFFFAOYSA-N 413.518 2.502 0 1 HFAF NCC1CCN(c2cc3ncccc3cc2NC(=O)c2cnn3cccnc23)CC1 113653267 BFBOXYLGKAPSFY-UHFFFAOYSA-N 401.474 2.705 0 1 HFAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)CCNCC2 115009781 FYDFKDONBDFMFV-UHFFFAOYSA-N 419.460 2.526 0 1 HFAF Cn1nnc([C@@](C)(CC2CC2)NC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)n1 146356416 LAYQYVBWJBQDAA-GOSISDBHSA-N 424.427 2.869 0 1 HFAF OCCN1CCN(c2ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c2)CC1 299834739 ZGMYQKIBAQXUPB-UHFFFAOYSA-N 406.412 2.835 0 1 HFAF COc1cc2c3c(c1)O[C@]1(C[C@H](C(=O)O)N(C(=O)OCc4ccccc4)C1)[C@@H](C2)C3=O 587436609 SCXMWOXYQOVKFT-MFEFFIJZSA-N 423.421 2.677 0 1 HFAF CCOC(=O)C(=O)C[C@]1(C(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554606 IZJLPCCCRCQKTJ-QRWLVFNGSA-N 406.337 2.880 0 1 HFAF CC(=O)Nc1ccc([C@H]2Nc3cc(F)cc4c(O)nnc(c34)[C@H]2c2ncnn2C)cc1 653798080 LDOZYNZAILTQCF-ZWKOTPCHSA-N 419.420 2.860 0 1 HFAF CC(C)(O)[C@H](NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1 1772646120 MQPYMNITEROIMR-OAHLLOKOSA-N 424.379 2.961 0 1 HFAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ncccc3Cl)CC2)N1 1857577725 GNPGUNVMZCESMH-MRXNPFEDSA-N 415.803 2.934 0 1 HFAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CC1 2356634636 JJPDXIYXPLHZMD-AKFKNWHVSA-N 408.498 2.685 0 1 HFAF Cc1cc(CNC(=O)[C@@H]2CCC[C@H](NCc3ccc(F)cc3)CN(C)C(=O)C2)no1 2356697034 FUBNWBSOWVTHNO-MJGOQNOKSA-N 416.497 2.545 0 1 HFAF CNC[C@@H]1CCN(C(=N)NC)C[C@]12[C@H]1CC[C@H]3CCC[C@@H]4CC(C(=O)O)=C(C1)[C@@]342 2356853375 RGAREFSRENSGTO-IGUHAUHYSA-N 400.567 2.670 0 1 HFAF CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)c1 8097756 SYIZKQHNKRCZRQ-UHFFFAOYSA-N 416.908 2.837 0 3 HFAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CC(=O)NC3=O)c2)CC1 837582 DUDDEXRMBWFLLN-UHFFFAOYSA-N 422.529 2.848 0 1 HFAF Clc1nc2c(NCc3ccccc3)nc(N3CCNCC3)nc2nc1N1CCCC1 13782029 MSBSDSBWEIIBIS-UHFFFAOYSA-N 424.940 2.695 0 1 HFAF COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@@H](C)C2 32264010 IHPSAIGCKPYNDR-ZBEGNZNMSA-N 417.845 2.661 0 1 HFAF biogenic C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O 40639909 DEASXJYDPZDEIU-FIRPJDEBSA-N 424.497 2.520 0 1 HFAF CNC(=O)c1cccnc1-n1cc(CN2CCC3(CC2)OCc2ccccc23)c(C)n1 40893007 IQAFGSKSRLQUKV-UHFFFAOYSA-N 417.513 2.957 0 1 HFAF Cc1cc(=O)oc2cc(OCc3nnc(SCCN4CCOCC4)s3)ccc12 95573332 KQWUBNILQINPCT-UHFFFAOYSA-N 419.528 2.956 0 1 HFAF O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95893919 YIGCTOXZHGFAEQ-FDFHNCONSA-N 417.440 2.850 0 1 HFAF O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(NC2COC2)nc1C1CCCC1 101584778 GKRODCLKLNRCSS-QVKPHVKISA-N 412.534 2.614 0 1 HFAF O=C(Nc1nc2c(s1)CNCC2)N1CCC(N2CCc3ccc(F)cc32)CC1 103241437 PXOQMUPPNGWVGC-UHFFFAOYSA-N 401.511 2.987 0 1 HFAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccc(OCCn2ccnc2)cc1 103271368 GGZLVOAXOXQJIG-UHFFFAOYSA-N 413.437 2.923 0 1 HFAF COCCCn1nc(C)c2c(F)cc([C@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc21 204335972 OCXRBMZFTAFVRZ-MGPUTAFESA-N 418.513 2.561 0 1 HFAF CC1(C)CCc2ccc(S(=O)(=O)n3cc(NC(=O)c4ccccn4)cn3)cc2O1 206056603 SSNZKWBWUXLRSH-UHFFFAOYSA-N 412.471 2.871 0 1 HFAF N[C@@H](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)c1ccc(Br)cc1F 587144578 OHLXSKOTBNVCRP-LBPRGKRZSA-N 414.256 2.954 0 1 HFAF COc1cc2c3c(c1)O[C@@](C[C@@H](C(=O)O)n1cncn1)(c1ccc(C)cc1)[C@@H](C2)C3=O 587430747 GQXQJOOSNMMTNH-BSRJHKFKSA-N 419.437 2.954 0 1 HFAF COc1cc2c3c(c1)O[C@@]1(CC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587438053 MVKZVXCMQDXKFC-DGCWBMGLSA-N 403.431 2.666 0 1 HFAF O=C(Nc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1)[C@H]1CCCC[C@H]1C(=O)O 587555738 RLZXJGHLCVSVFB-UONOGXRCSA-N 408.414 2.933 0 1 HFAF COC(=O)C(=O)c1c(-c2cnn(C)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587623604 XWGPMNHNPBEHMM-UHFFFAOYSA-N 402.208 2.563 0 1 HFAF CC1=C[C@]2(CC(=O)N1[C@H](C)C(=O)O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587760111 OCNWKZLQHMTKTN-AJGILNDKSA-N 411.271 2.927 0 1 HFAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2ccccc2)C[C@H]1Cc1nc2ccccc2[nH]1 2356305761 DLRSEPAZGJBZSP-HZPDHXFCSA-N 413.499 2.907 0 1 HFAF O=C(NCc1ccccc1)NC[C@@H]1Cn2c(-c3ccc4c(c3)OCO4)cnc2CO1 2356630688 AEBPAZPUDNNIFQ-QGZVFWFLSA-N 406.442 2.677 0 1 HFAF Cc1nc2ccc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)cc2s1 201451939 AWURJDXIUPAVPY-UHFFFAOYSA-N 409.920 2.853 0 3 HFAF O=C(NCCN1CCOCC1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 772031 MJLUNOFPXDJLQO-HKUYNNGSSA-N 419.934 2.942 0 1 HFAF NC(=O)c1ccccc1NC(=O)CN1c2ccccc2S(=O)(=O)c2ccccc21 6915199 GUCXHSYGJVUVNF-UHFFFAOYSA-N 407.451 2.709 0 1 HFAF COc1ccc(-n2nc(C(=O)CCCO)cc2-c2ccc(S(C)(=O)=O)cc2)cc1 13560535 FAYFMGRMXBFWKA-UHFFFAOYSA-N 414.483 2.907 0 1 HFAF Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 15943924 DTDDJZHSBWNSLH-HLNSBACISA-N 421.588 2.793 0 1 HFAF C[C@]12CC[C@H](O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@]12O 31483203 WPPUBSWJDJKYDK-VKGHZPPNSA-N 418.530 2.756 0 1 HFAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H](C)CN2 82212311 LBZKLULXGIANPG-HNNXBMFYSA-N 422.485 2.563 0 1 HFAF CC(=O)N1CCC[C@@H](OCc2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)C1 221409481 UVBHJDGXKUZFBR-HXUWFJFHSA-N 409.490 2.502 0 1 HFAF CCOC(=O)Cc1ccc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587169674 HGWOGVSZKGOTFI-UHFFFAOYSA-N 405.451 2.628 0 1 HFAF CC[C@]1(c2ccc(Cl)c(F)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963217180 OWHCPMMRINTCIE-FTRWYGJKSA-N 402.857 2.614 0 1 HFAF COc1cc(C(=O)O)ccc1Oc1c(OC)cc(C(=O)O)cc1OC=CC(=O)O 2356621657 MBXGPCYEZGQNPY-UHFFFAOYSA-N 404.327 2.870 0 1 HFAF CCOC(=O)CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@H]1C 13816604 QRFFYONYUZVCQC-ONERCXAPSA-N 402.369 2.513 0 3 HFAF COc1ccc(CN2C(=O)[C@@H](CC(C)C)Nc3ncnc(N4CCOCC4)c32)cc1 36382454 ZLKJZIQSBOEZTK-GOSISDBHSA-N 411.506 2.695 0 3 HFAF CCCNC(=O)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccc(OC)cc2)on1 61895775 BGICNZRXVUMZKU-KRWDZBQOSA-N 407.492 2.739 0 3 HFAF COc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2Cl)ccc1=O 3826074 GKPWYPTZTOWYDE-HNNXBMFYSA-N 402.834 2.837 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4417393 PXWCFOMFIUCOFP-YKVLRQSASA-N 422.525 2.989 0 1 HFAF CCCCc1ccc(Nc2nc(OC)c3ncn([C@H]4C[C@@H](O)[C@@H](CO)O4)c3n2)cc1 31870956 OTROSNUIYVJQDG-BRWVUGGUSA-N 413.478 2.562 0 1 HFAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)N(C)CCO)[C@H](C)[C@@H]3C(=O)C[C@@H]12 35997574 HXLYBWISMCTBNI-YGFGEUBNSA-N 419.562 2.984 0 1 HFAF COc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O 45496362 ZBCOAAYKXZXTLE-ZROIWOOFSA-N 403.232 2.564 0 1 HFAF CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC[C@H]2CCCN2C)cs1 82069258 LTDNGNPXBGLBOX-SJORKVTESA-N 401.532 2.684 0 1 HFAF CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21 95889111 DMNSWAHRYSFPCK-YVWKXTFCSA-N 424.453 2.794 0 1 HFAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@H](CO)O1 95900509 BVQWYDMOVFWUGX-MRCYXTNMSA-N 412.442 2.888 0 1 HFAF CO[C@H]1CC[C@@H](CN2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1 113222599 NPBANVRWVVVQJV-KOMQPUFPSA-N 411.506 2.730 0 1 HFAF CS(=O)(=O)N(CCCCCCC(=O)O)CCC[C@H](O)COc1ccc(F)cc1 139921235 LIILGFYPUDQVOG-KRWDZBQOSA-N 419.515 2.642 0 1 HFAF CC1(C)[C@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1F 169290012 QDUKTTRIWBBFKU-PUOLWTOJSA-N 420.481 2.543 0 1 HFAF CC(=O)O[C@H]1O[C@@H]2C[C@@H](C)[C@]3(C[C@@H](O)c4ccoc4)C(=O)OC[C@@]24[C@@H]1CCC[C@H]34 238731097 CPBFRRWHJIEUDX-PYXOTNQHSA-N 404.459 2.977 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)c(OCC(N)=O)c(OC)c1)[C@@H](C2)C3=O 587422443 PRLGBJFWKUJAJS-BUXKBTBVSA-N 403.818 2.710 0 1 HFAF CC(=O)C[C@@]1(c2cnn(-c3ccccc3)c2O)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963027321 LFTGXAQWIHIZDQ-UPCLLVRISA-N 416.481 2.854 0 1 HFAF CCOC(=O)[C@]1([C@H]2CCCCCC2=O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963236960 TVCIZISRNGMVHE-BTCOZLQPSA-N 410.470 2.742 0 1 HFAF Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(S(N)(=O)=O)c(F)c21 1857621491 LZDXTSHQKBIYGO-UHFFFAOYSA-N 411.458 2.644 0 1 HFAF COc1cc2c(cc1OC)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]13)CC2 2356551357 BHVCPZVCYWBAQO-HCCHORAYSA-N 419.547 2.533 0 1 HFAF Cc1ccc(N(C)C(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 6931036 RLGXBVIGUNJEND-CQSZACIVSA-N 402.472 2.541 0 3 HFAF CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)c1 30814328 NKFAUUBMHUZEOV-UHFFFAOYSA-N 404.488 2.739 0 3 HFAF COc1ccc2c3c1O[C@@H]1[C@H](OC(=O)c4cccnc4)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 538073 RYBGRHAWFUVMST-OUOVLLRUSA-N 404.466 2.761 0 1 HFAF biogenic CCOP(=O)(OCC)OCN1C(=O)c2c(C(C)C)cc(O)cc2S1(=O)=O 13602827 VICJTQNBJQDCFY-UHFFFAOYSA-N 407.381 2.815 0 1 HFAF C[C@H](c1ccccc1)n1c(=O)n(CC(=O)O)c(=O)c2cc(Br)ccc21 13649880 QZZZGWKAXTVMRI-LLVKDONJSA-N 403.232 2.620 0 1 HFAF COCCN1CC(=O)N2[C@@H](c3ccccc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15955435 YLBJKRLISOVKMG-XXBNENTESA-N 419.481 2.508 0 1 HFAF biogenic O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)[C@H]1CCc2ccccc2O1 26989225 TWIQYZOINONAFU-TZRUXPOMSA-N 416.514 2.856 0 1 HFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CCC)c1=O 29037253 NJXVKVMVLZPERB-UHFFFAOYSA-N 410.453 2.757 0 1 HFAF Cc1noc2cnn(CCCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12 35080163 HKQMNBSASZZEBO-UHFFFAOYSA-N 401.898 2.949 0 1 HFAF CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(OC)nc1OC 45260414 OWHJSYBWQUEATK-UHFFFAOYSA-N 400.483 2.707 0 1 HFAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O 49067221 FGUMMDBJZGEMGW-UWJYYQICSA-N 402.454 2.557 0 1 HFAF O=C1N[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](COC(=O)Oc2ccccc2)O1 72107318 AZVGDZRFUODCAE-WOJBJXKFSA-N 411.458 2.501 0 1 HFAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N(C(=O)C4CC4)C34CN(C(C)=O)C4)cc2)c1 95796792 HQHSKBWLUMIXTE-GOTSBHOMSA-N 420.509 2.660 0 1 HFAF O=C(Nc1ccc(C(=O)N2CCO[C@@]3(CCCNC3)C2)cc1)N1Cc2ccccc2C1 167125882 NNYQMZRRROXOSO-XMMPIXPASA-N 420.513 2.829 0 1 HFAF CN(C)C(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)/C2=C\C(=O)O 212414835 IUXUZRJZQSFDSE-YAMOPBLLSA-N 412.530 2.940 0 1 HFAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586972722 KSOGMZOVJRMXOF-KRWDZBQOSA-N 405.501 2.920 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2c1 587091985 KHBHHEWUNAILDW-JTQLQIEISA-N 406.430 2.723 0 1 HFAF C[C@@]1(c2ccc(S(N)(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608705 SAODDBICDCSSON-RXVVDRJESA-N 411.435 2.917 0 1 HFAF O=C1Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2S[C@H]1N1CCCCC1 2941241 NYFZSVNQQONZRS-HXUWFJFHSA-N 417.531 2.522 0 1 HFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC[C@]4(CCCNC4)C3)c(F)c21 26378854 XFMCUQXRDWFCCY-NRFANRHFSA-N 405.445 2.968 0 1 HFAF Nc1nsc(-c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn2)n1 38153800 RRXUSYNYZMLICH-UHFFFAOYSA-N 407.425 2.923 0 1 HFAF CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCCCCC(=O)OC 45201468 NQXQKOAIFHFXME-UHFFFAOYSA-N 418.494 2.751 0 1 HFAF COc1cc(-c2csc(-c3ccnc(N4CCOCC4)n3)n2)cc(OC)c1O 45255376 LIXPHSWBUVFNRA-UHFFFAOYSA-N 400.460 2.827 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(Cl)ccc4-n4nccn4)C[C@H]3C2)n1 116828240 GEMAIVSIEYUQIM-IYBDPMFKSA-N 423.908 2.536 0 1 HFAF CS(=O)(=O)NCCC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1 136082120 YZWQCJXJXLUWNE-UHFFFAOYSA-N 419.576 2.836 0 1 HFAF O=C(NCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)c1ccc(F)cc1 198374270 BPCQYJWHRHUHQC-FQEVSTJZSA-N 413.468 2.690 0 1 HFAF Cc1ccc(CN2C[C@@H](c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)[C@@H](C)C2)s1 205453226 UDGAOQCWPFCSNL-SUMWQHHRSA-N 413.547 2.917 0 1 HFAF Cc1cc(F)cnc1-c1cc(N2CCC(NC(=O)CN(C)C)CC2)ncc1Cl 218992396 SAHLPSOSRRQTMX-UHFFFAOYSA-N 405.905 2.891 0 1 HFAF CS(=O)(=O)Nc1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 586950792 MJWMBDQVTDFGDU-UHFFFAOYSA-N 410.459 2.661 0 1 HFAF COC(=O)c1cc2nc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c2cn1 586955525 ZPYMRIMYDFKYIP-UHFFFAOYSA-N 414.487 2.621 0 1 HFAF CCCc1c(O)ccc2c1O[C@]1(C=C(c3nn[nH]n3)Oc3c(N)cccc31)CC2=O 587487936 WOVRDANZIPEQKE-NRFANRHFSA-N 405.414 2.734 0 1 HFAF CN(C)c1cccc(-c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)n1 1772608772 FBTCZVLASKPZFJ-MRXNPFEDSA-N 419.533 2.925 0 1 HFAF COc1cc([C@@H]2Oc3c(OC)cc(C=CCO)cc3[C@H]2CO)cc(OC)c1OC 2356375591 DKHAWRPWAKXFNA-UZLBHIALSA-N 402.443 2.936 0 1 HFAF CC1=C[C@H]([C@@H]2O[C@@H]3CCCN4[C@H]([C@@H]5C[C@H](C)C(=O)O5)CCC[C@@H]4[C@@H]3[C@@H]2C)OC1=O 2356532046 PXTQVJAGAFWQEI-JKRQRPCMSA-N 403.519 2.846 0 1 HFAF CN(Cc1ccncn1)C(=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 12595211 AYXUFWJUZXTUAA-HNNXBMFYSA-N 406.408 2.893 0 3 HFAF CC(C)C[C@@H](c1nnnn1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 20140910 JJPGBMWUDLNOQC-IBGZPJMESA-N 408.506 2.860 0 3 HFAF Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2)cc1 198623572 KKBVZQDCQXFCHL-FGZHOGPDSA-N 419.525 2.907 0 3 HFAF O=C(C(=O)N1CCN(C(=O)Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1 199719721 VKWDKNZBBQYPAR-UHFFFAOYSA-N 404.388 2.802 0 3 HFAF CS(=O)(=O)c1ccc(-c2cnn(-c3nccc(C(F)(F)F)n3)c2)c([N+](=O)[O-])c1 3591540 KSJRAOLYSGUQAV-UHFFFAOYSA-N 413.337 2.660 0 1 HFAF O=C(O)CN1C(=O)c2ccccc2[C@H](Cc2ccc(Br)cc2F)C1=O 13601446 PYOFRPKDNYUHRW-AWEZNQCLSA-N 406.207 2.982 0 1 HFAF COc1ccc(C(=O)[C@@H]2CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)cc1OC 14435822 PYUASVNLYYZKLA-WJONJSRFSA-N 402.443 2.900 0 1 HFAF biogenic COc1cc([C@@H]2c3cc(OC)c(O)c(OC)c3[C@H](O)[C@@]3(C)O[C@@]23C)cc(OC)c1O 14689320 KFJQDOGRKGBSSL-YPVJZLTNSA-N 418.442 2.859 0 1 HFAF biogenic COc1ccccc1C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2cncnc2)ccc1=O 25435723 NUNPBCPMOIMZJF-CVEARBPZSA-N 402.454 2.573 0 1 HFAF biogenic COc1cccc2c1[C@H](CN1CCC3(CC1)C(=O)NCN3c1ccccc1)CCO2 36248130 WVZTWBKXINSVHU-SFHVURJKSA-N 407.514 2.990 0 1 HFAF CNC(=O)NCC(C)(C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64560232 HSWJTAXQAMICQP-UHFFFAOYSA-N 418.494 2.736 0 1 HFAF OCC1CCN(c2nccnc2C2CN(c3ncc4ccc(Cl)cc4n3)C2)CC1 72318360 JPONKHZZIRPGDS-UHFFFAOYSA-N 410.909 2.886 0 1 HFAF NCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82080949 JQWXHJUIHWMDTQ-QGZVFWFLSA-N 410.499 2.730 0 1 HFAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NCc3ccccc3)c2cc1OC 82125792 WPLZFWUCUAYPKF-INIZCTEOSA-N 421.501 2.961 0 1 HFAF COC[C@H](NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1 143573481 TYKVIJVZIDLTAG-AWEZNQCLSA-N 410.352 2.836 0 1 HFAF COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(Br)cc32)c1C 169351317 JRKQBDDGLNGIRX-UHFFFAOYSA-N 422.258 2.653 0 1 HFAF CCCCC(=O)NCCC(=O)NC[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253898309 SBQOWEBUOKBKCH-AHPFEBLUSA-N 408.539 2.794 0 1 HFAF CN(Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)S(=O)(=O)c1ccc(Cl)cc1 586929278 SCGNQAANURLUOU-UHFFFAOYSA-N 405.789 2.797 0 1 HFAF CCOC(=O)C[C@@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963471402 OEDQUZUALFURAN-KKSFZXQISA-N 405.397 2.775 0 1 HFAF CC1(C)CCC[C@]2(C)[C@@H]1[C@@H](OC(=O)C=CC=CC=CCO)C=C1COC(=O)[C@@]12O 2356316291 RZHIXKSBFYAPPM-RECSWBGYSA-N 402.487 2.620 0 1 HFAF COCCNC(=O)c1cc2c(Br)ccc(Br)c2nc1N 199201981 ZUADPEARLTZEIO-UHFFFAOYSA-N 403.074 2.718 0 3 HFAF O=C(O)Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12 599184 TVFSNNWYDVKQPM-UHFFFAOYSA-N 405.332 2.681 0 1 HFAF COC(=O)CCC=C=CC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@H](O)COc1ccccc1 3872450 PTOJVMZPWPAXER-RZHSKSRZSA-N 400.471 2.603 0 1 HFAF Cn1cc(C2=C(c3cn(C)c4ccc([S@](C)=O)cc34)C(=O)NC2=O)c2ccccc21 13447756 LSEGJFNURUHKDG-SSEXGKCCSA-N 417.490 2.975 0 1 HFAF O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2ccc3ccccc3n2)CC1 13820882 BPSOSTBMZBDVNS-UHFFFAOYSA-N 416.481 2.975 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1 28473690 ZWMSFNHMNBRVKZ-OBMJPTGESA-N 415.921 2.591 0 1 HFAF O=C(Cc1ccccc1Cl)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 29041381 SNTQCQYHQRHGKY-UHFFFAOYSA-N 404.879 2.937 0 1 HFAF COC(=O)[C@H](Cc1ccc2c(c1)OCO2)[C@@H](C[C@H]1C=C2OCOC2=CC1)C(=O)OC 40980611 QDUBPFJNGXKXDZ-ARFHVFGLSA-N 416.426 2.718 0 1 HFAF CSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C 45391704 DWNWDKRMRCFDSY-UHFFFAOYSA-N 407.564 2.589 0 1 HFAF CC[C@@H]1C[C@H](C(=O)O)CCN1c1nc(-c2cc(OC)c(OC)c(OC)c2)cnc1N 64436822 AGQRWDQPWFGOGL-TZMCWYRMSA-N 416.478 2.831 0 1 HFAF O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)CCN2)c1ccco1 82224110 IFRYCPABNQQFOL-UHFFFAOYSA-N 421.240 2.636 0 1 HFAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@@H]([C@](C)(O)C1CCNCC1)O3 85595070 UFLAFJMUIQOVFQ-WMZHIEFXSA-N 415.486 2.602 0 1 HFAF biogenic,in-vitro CN1C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95889112 DMNSWAHRYSFPCK-POAQFYNOSA-N 424.453 2.794 0 1 HFAF O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95894395 PANARSZMCJQOBV-WAOWUJCRSA-N 418.415 2.884 0 1 HFAF Cc1ncn(-c2cnc(C(=O)Nc3ccc(F)c([C@]4(C)C=CSC(N)=N4)c3)cn2)n1 147122515 AYTGJRHQNUQSNB-IBGZPJMESA-N 424.465 2.548 0 1 HFAF CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(F)c(F)c1 169329974 KZHHXCCLGNIRRE-YVEFUNNKSA-N 405.449 2.767 0 1 HFAF Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)CC3)c2c1 205293242 RLTZZSNMWMLEQQ-UHFFFAOYSA-N 423.542 2.635 0 1 HFAF CN(C(=O)c1cnco1)c1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 219740478 XMEVPXKZDBKMAB-FQEVSTJZSA-N 407.470 2.749 0 1 HFAF CC(C)(CO)Cn1nc(-c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N 221746920 JDHOKTPTMDNUCI-UHFFFAOYSA-N 409.490 2.729 0 1 HFAF C[C@@H]1c2nnn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1F 225981359 VUEKYCQHMDEYNN-SNVBAGLBSA-N 406.343 2.975 0 1 HFAF CC(=O)O[C@@H]1[C@H]2O[C@]3(C)O[C@@]4(CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]24)[C@@]2(O)CC[C@@H]3[C@@]12C 255278180 WVXKTYUJHDPTKZ-OGPAIJQMSA-N 406.519 2.540 0 1 HFAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)n1 587392656 UVSDPRPSAMUZPA-OAQYLSRUSA-N 415.446 2.551 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N(C)CC(=O)O)nc2)N1 587738671 BYUBQNPKMWUIKB-XXFAHNHDSA-N 409.259 2.523 0 1 HFAF CC1=C[C@@]2(CC(=O)N1CC(=O)O)NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962957570 OUUMFBFYQWVNAR-FQEVSTJZSA-N 424.419 2.773 0 1 HFAF CCOC(=O)[C@@]1(c2ccc(F)cc2F)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963218023 BLJLLEHXBFFREZ-UGKGYDQZSA-N 412.392 2.919 0 1 HFAF CN(C)c1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C 1772619333 NZCCNFWSBAAKSI-UHFFFAOYSA-N 400.438 2.897 0 1 HFAF COCC[C@@H](C)N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1 1857650669 VFXTUCQMLFRPEW-VXGBXAGGSA-N 410.444 2.844 0 1 HFAF Cn1c(CO[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@H]2F)nc2ccccc21 2356301825 GDZHPCLJXRUSKU-VQIMIIECSA-N 403.479 2.642 0 1 HFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3CC[C@]4(CNc5cc(OC)c(OC)cc54)[C@@H]3C[C@@H]12 2356652881 TVGWKEGHPRMQLA-MPAKFMLTSA-N 414.502 2.553 0 1 HFAF CC1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@]4(C)CO[C@H](CN)O[C@H]4CC[C@@]23C)CC1 2356823104 GJAARPRQBLKWDN-FBCDCLDFSA-N 408.583 2.529 0 1 HFAF Cc1cc(C)cc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)c1 1343105 BFWJHQIAHGBIPI-IBGZPJMESA-N 405.462 2.914 0 3 HFAF Cc1ccc(CNC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)NC(=O)CS3)o1 6935396 BJIDZYKNIDWNMI-LBPRGKRZSA-N 408.501 2.501 0 3 HFAF COc1cccc(NC(=O)CCNS(=O)(=O)c2ccc(Br)s2)c1 8592808 HNELXYYHJMHTBM-UHFFFAOYSA-N 419.322 2.826 0 3 HFAF O=C(c1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1 95894747 JXUIDYBNAPLZHZ-SFYKDHMMSA-N 420.465 2.531 0 3 HFAF CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C)cc4)[C@@H](C)C3)ccc21 6728997 LGOMSEADRVSRFE-KRWDZBQOSA-N 413.543 2.803 0 1 HFAF CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 13783325 ITRJWOMZKQRYTA-YNMOQZSASA-N 402.487 2.561 0 1 HFAF N=C(N)NCCCC(=O)Nc1ccccc1S[C@@H](CC(=O)O)c1cccnc1 27730786 DEHARUFBBKOBCS-INIZCTEOSA-N 401.492 2.591 0 1 HFAF COc1ccc(CNC(=O)[C@H](NC(=O)c2cccc(C(=N)N)c2)c2ccccc2)cc1 27849346 AUHOANGQVJBRSL-OAQYLSRUSA-N 416.481 2.767 0 1 HFAF O=c1c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c(=O)n1CC1CC1 45384825 RRVCENRQTQUARP-UHFFFAOYSA-N 412.396 2.807 0 1 HFAF C=CS(=O)(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1 64527160 KJSBVTTXMQLESA-OAHLLOKOSA-N 416.528 2.668 0 1 HFAF CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(C(C)(F)F)cc1)CC2 95587390 MXGSPDOBOMJLPQ-UHFFFAOYSA-N 417.460 2.637 0 1 HFAF CCC(=O)N[C@H]1CC[C@H](CCNC(=O)Nc2ccc(C(F)(F)F)cc2)O[C@H]1CO 95675141 IVJDFQRYYIVNGV-PMPSAXMXSA-N 417.428 2.652 0 1 HFAF COc1cccc(NC(=O)Cn2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)c1 103198040 CFGLEKXFVLTCJG-UHFFFAOYSA-N 412.471 2.644 0 1 HFAF O=C(Nc1ccc(Br)cc1F)N1CCNC[C@@H]1COc1cccnc1 114573531 QSWGHBHAUNBOAD-CYBMUJFWSA-N 409.259 2.868 0 1 HFAF O=C(NC[C@@H]1CCCNC1)c1ccnc2[nH]c(-c3ccc(Br)o3)nc12 143177656 MGGQRGPIDRQXDA-SNVBAGLBSA-N 404.268 2.710 0 1 HFAF CNC(=O)c1ccc(-c2cc(OCc3ncccc3C(N)=O)c3cccnc3c2)cn1 147852642 FQXBNRBBOAMFAG-UHFFFAOYSA-N 413.437 2.729 0 1 HFAF COC(=O)N1C[C@@H]2CC[C@]3(C[C@H]2C[C@@H]1C(=O)O)Oc1cc(OC)cc2c1C(=O)[C@H]3C2 587440984 CIKUKMISPZRCDD-ATSCFJSYSA-N 415.442 2.523 0 1 HFAF Cc1nc(O)c(C(N)=O)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581318 VVOOUZGVWGBKPX-JTSKRJEESA-N 406.394 2.777 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CC(=O)O)c1ccccc12 587770842 RJEXTNJWHKOEIS-DGIBIBHMSA-N 419.250 2.797 0 1 HFAF O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NC(=O)N1CCCC1=O 621476059 ASQLXMTYRCVMHY-UHFFFAOYSA-N 407.382 2.510 0 1 HFAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3[nH]2)CC1 653798382 HDSFLOLSYLRZFQ-SFHVURJKSA-N 408.535 2.933 0 1 HFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nnc(-c2ccc(F)cc2)o1 1772611858 PAHVPGBAKFTYHR-GYSYKLTISA-N 414.397 2.545 0 1 HFAF CNC(=O)c1ccc(F)c(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 1772649598 FLMJSRCHUAQTMA-UHFFFAOYSA-N 412.400 2.521 0 1 HFAF Cc1ccc(S(=O)(=O)NCCNc2nccc(-n3ccc4cccnc43)n2)cc1 1911575411 CIMGDFXIVBTOKN-UHFFFAOYSA-N 408.487 2.514 0 1 HFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)c1ccccc1 2356297984 IYHOXNCOAQTCLD-OYRHQHFDSA-N 418.585 2.949 0 1 HFAF CC[C@@H]1CN2CC[C@]3(O)C(=Nc4cccc(OC)c43)[C@@H]2C[C@H]1C(=COC)C(=O)OC 2356416393 RYENLSMHLCNXJT-GELOPYEKSA-N 414.502 2.793 0 1 HFAF CCC[C@@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3C=CN=C3C2)c1 2356823142 GJHDTWXEQZECTL-UYAOXDASSA-N 414.502 2.700 0 1 HFAF CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(N(CC)CC)cc1 13154651 PINLPLCLAXZGLQ-MXBUBSDBSA-N 419.518 2.699 0 1 HFAF CCCCC(=O)NCCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26494968 SBQOWEBUOKBKCH-HWIFMZGASA-N 408.539 2.794 0 1 HFAF CCNC[C@H]1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27524812 ITHQPOFCHYUMGN-SNVBAGLBSA-N 409.408 2.888 0 1 HFAF CSc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)n2)cc1 73224851 NGGCNCNFLIJLNC-DLBZAZTESA-N 420.454 2.952 0 1 HFAF CC(=O)NCCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccccc1F 82153043 QOIUWSZHAXYFOH-GASCZTMLSA-N 413.497 2.631 0 1 HFAF CCOC(=O)CN1CCN(c2ncc(C)c(N[C@H](C)c3ccc(F)cc3)n2)CC1 82203886 DSPZKOBBXSSQNU-MRXNPFEDSA-N 401.486 2.782 0 1 HFAF COCC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95873983 VVOBTDJNQAGNFJ-GPXNEJASSA-N 412.505 2.890 0 1 HFAF COc1cccc(NC(=O)N[C@@H]2CC[C@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95904181 ORCQCPFPPURYAF-AQNXPRMDSA-N 413.474 2.754 0 1 HFAF CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1 98208454 ZFCSIIZHOAAIJZ-SJORKVTESA-N 401.532 2.824 0 1 HFAF in-vitro COc1cc2c(cc1OC)C(/C=C(\O)c1cccc(S(=O)(=O)N(C)C)c1)=NCC2 101941668 HTTXQCSXWAOTMU-UYRXBGFRSA-N 416.499 2.898 0 1 HFAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1OCCn1ccnc1 103271375 QLNVMVUPVQLKAN-UHFFFAOYSA-N 413.437 2.923 0 1 HFAF C[C@@]1(c2cccc(NC(=O)c3cnc(OC[C@H]4CCO4)cn3)c2)CCSC(N)=N1 146803817 XDPGUCZOTHSVFH-QRWLVFNGSA-N 413.503 2.563 0 1 HFAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-c4ncccn4)C[C@@H]3C2)n1 167113351 YIGIGNJWQQZSMK-IAGOWNOFSA-N 418.476 2.898 0 1 HFAF COc1ccc(Nc2ncc(N3CCOCC3)cc2-c2nc(C)nc3[nH]cnc23)cn1 168580834 NKCGUSNLGULVEK-UHFFFAOYSA-N 418.461 2.707 0 1 HFAF COCCCC[C@]12[C@@H]3C[C@@H]4[C@@H]5[C@@H](C)/C(=C6/OC(=O)C(C)=C6OC)O[C@]5(O3)[C@@H]1CCN42 169325951 JUBNREDNCJVLEE-SXRJIMBMSA-N 417.502 2.716 0 1 HFAF CO[C@]1(c2cccc(-n3ncc4cnc(-c5cncc(C)n5)cc43)n2)CCCNC1 224869647 LKZPAYSWYUKKEK-JOCHJYFZSA-N 401.474 2.806 0 1 HFAF CNC(=O)[C@@H]1Cc2cc(-c3ccncc3)ccc2N1C(=O)COc1ccc(F)cc1 473136749 URKFNSOJTMQGLY-NRFANRHFSA-N 405.429 2.970 0 1 HFAF Cc1cccc(OC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2nc(C)ccc2-n2nccn2)n1 473180469 SWVFEAKNBGZQOW-RCCFBDPRSA-N 404.474 2.746 0 1 HFAF O=C(c1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1)N1CCN(CCO)CC1 587175632 VOAUDCBGIHGWDA-UHFFFAOYSA-N 408.433 2.865 0 1 HFAF CC(C)(C)OC(=O)NC1(c2nc3nc(Br)c[nH]c-3n2)CCC(O)CC1 587237821 YMNTZQRNRZRYCM-UHFFFAOYSA-N 412.288 2.722 0 1 HFAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 587245324 UGIOIJMJYUSTDK-UHFFFAOYSA-N 412.427 2.949 0 1 HFAF CCOC(=O)C1=CN(C)C(=O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587775709 TZZJUXYERLOOIR-YPMLDQLKSA-N 411.271 2.627 0 1 HFAF CNC[C@]1(c2ccc(O)cc2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963142013 KJPNYIZOIHBTBL-YWZLYKJASA-N 419.503 2.558 0 1 HFAF CC1(C)CN(C(=O)NCc2ccccc2)C[C@H]2CN(C(=O)c3ccccc3F)CCN21 2356316436 KDOVOZNBAIDCRZ-LJQANCHMSA-N 424.520 2.956 0 1 HFAF CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc21 6577161 FLQYPSPAMWXJLY-UHFFFAOYSA-N 421.478 2.825 0 3 HFAF CCOC(=O)CC1(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CCCCC1 4969192 PEGBFVXXARFIBS-UHFFFAOYSA-N 422.547 2.920 0 1 HFAF COc1cc([C@@H]2c3cc4c(cc3N[C@@H]3COC(=O)N32)OCCO4)cc(OC)c1OC 25994538 CNEAVPMHGNQTRI-RBUKOAKNSA-N 414.414 2.777 0 1 HFAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1Cc2ccccc2[C@@H]1C(=O)O 29567414 XGYXZZNEBKNVOA-MAODMQOUSA-N 424.497 2.697 0 1 HFAF N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)Nc1ccccc1)Cc1cc(F)c(F)cc1F 40862738 CNCIGMHZJWAQDZ-FZKQIMNGSA-N 404.392 2.589 0 1 HFAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2ccccn2)CC1 40874195 UREXWGJJSIIBBU-UHFFFAOYSA-N 401.532 2.585 0 1 HFAF COC(=O)c1nc(Sc2ccc(C(F)(F)F)cc2)n(COCCOC(C)=O)n1 49785151 BDYSQEXWGFDXQT-UHFFFAOYSA-N 419.381 2.772 0 1 HFAF CS(=O)(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72101729 QWMJKMZWDSYHEK-KRWDZBQOSA-N 414.453 2.598 0 1 HFAF CCc1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cs1 82072445 MLOUKQKUETWQQB-OAHLLOKOSA-N 419.503 2.985 0 1 HFAF C[C@@H]1CNc2c(NC(=O)C3CC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212621 WDQGDULZNVETNJ-SECBINFHSA-N 409.273 2.700 0 1 HFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95866053 JYVWDYFMTQIIBZ-CQOQZXRMSA-N 413.477 2.560 0 1 HFAF CC(C)NC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 95876969 RQSGWEWNBBBFJM-FGTMMUONSA-N 410.356 2.792 0 1 HFAF COc1ccccc1N1CCN(CN2C(=O)C[C@H](c3cccc(Cl)c3)C2=O)CC1 96938056 XWPLEHDBTWWUAT-GOSISDBHSA-N 413.905 2.971 0 1 HFAF O=C(N[C@H]1COC2(CCNCC2)C1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166406716 TUKKVYPKKLHNCF-OAQYLSRUSA-N 420.513 2.875 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3C[C@@H](N)CC[C@@H]3C)n2)n1 211050435 YBENUWLHUXAJFZ-RDJZCZTQSA-N 400.490 2.897 0 1 HFAF Cn1ncc2ccc(-c3cc(NC[C@H](O)CN4CCc5ccccc5C4)ncn3)cc21 219728867 VOJDZJGLSUFEGA-NRFANRHFSA-N 414.513 2.861 0 1 HFAF CN(Cc1nc2cc(Br)c(F)c(F)c2[nH]1)S(=O)(=O)c1cccnc1 586928487 CYHJNLOUKAIRKG-UHFFFAOYSA-N 417.235 2.819 0 1 HFAF CCCc1c(O)ccc2c1O[C@H](c1cnn([C@@]3(C)CCS(=O)(=O)C3)c1)CC2=O 587494080 WAQGZQIHWVOPAL-ICSRJNTNSA-N 404.488 2.781 0 1 HFAF COC(=O)C(=O)C[C@]1(c2ccncc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585173 CHJPWDCJNBFDGN-AUSIDOKSSA-N 419.389 2.777 0 1 HFAF CCOC(=O)CC[C@@]1(C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587593809 FBUXZLBNVFKVEY-XMSQKQJNSA-N 414.410 2.999 0 1 HFAF CN1C(=O)C[C@@H]2CN[C@@](C)([C@@H]3C(=O)c4cccc5c4N(CCC5)C3=O)c3cccc1c32 963015463 BHSWUVZHUFYQFQ-SKTJCASZSA-N 415.493 2.747 0 1 HFAF COC(=O)Cc1ccc(OC[C@H](O)CN2CCN(c3ccc(C)c(C)c3)CC2)cc1 1857766854 AQOVYXKHWOFMPX-JOCHJYFZSA-N 412.530 2.581 0 1 HFAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356818254 DSBBWSIDXWGUHJ-NPTRKBNKSA-N 409.621 2.820 0 1 HFAF Cc1nn([C@@H](C)C(=O)NCCCN2CCCCCC2)c(=O)c2cc3sccc3n12 5108689 BPMDXJSDYOSFER-HNNXBMFYSA-N 415.563 2.962 0 3 HFAF O=C(NCc1ccccc1)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 2458815 IBNARBYQXCFRTM-QTDGGUCWSA-N 408.885 2.938 0 1 HFAF C[C@@H](CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2 7007295 ALNNOYFQTDPLRZ-ZDUSSCGKSA-N 416.474 2.852 0 1 HFAF NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccccc4C(N)=O)CC3)c2c1 13582448 GMWUCQTVJHIJAK-UHFFFAOYSA-N 419.529 2.511 0 1 HFAF N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1F)Cc1ccccc1F 43065124 ZMMWDRYNWAVNDH-SJORKVTESA-N 401.457 2.646 0 1 HFAF CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)N1CCNCC1 82082320 DKHZCPAKFQZXEA-MRXNPFEDSA-N 406.939 2.650 0 1 HFAF CCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82224394 VARSMVXYQSJGKS-GOSISDBHSA-N 420.469 2.745 0 1 HFAF Cc1ccc(CN2CC(=O)N3[C@H](CO)[C@@H](c4ccc(Br)cc4)[C@@H]3C2)cc1 95866926 DVENCZWMURGYSR-ZVDOUQERSA-N 415.331 2.929 0 1 HFAF O=C(c1ccccn1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95894249 CZBDICILEXOUQM-WPFOTENUSA-N 413.477 2.640 0 1 HFAF CC(=O)N1CC=C(c2nccnc2OC2CN(C(=O)OCc3ccccc3)C2)CC1 96168871 DTAQAPXMGLJAAS-UHFFFAOYSA-N 408.458 2.512 0 1 HFAF CC(C)CS(=O)(=O)N1C[C@H]2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC[C@H]2C1 96169506 YXAQHOMOMXWBST-XJKSGUPXSA-N 420.453 2.856 0 1 HFAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OCCO)c31)[C@@H]1CC[C@H](C2)N1 96175326 HEXOVKAUKMTFBJ-KDOFPFPSSA-N 412.511 2.731 0 1 HFAF Cc1cn2nccc2nc1-c1cc2nc(N3CCCC3)cc(NCC(C)(C)O)n2n1 118901054 YWSHSEWFCYUWFP-UHFFFAOYSA-N 406.494 2.530 0 1 HFAF O=C1CCCN1CCOc1cc(CO)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143368974 YLGODYDRPMCHOU-HXUWFJFHSA-N 407.388 2.959 0 1 HFAF O=C(Nc1ccc(O[C@H]2CCN(C(=O)[C@@H]3CCOC3)C2)cc1)N1Cc2ccncc2C1 166795286 XQIXTAPBSTXEEA-UTKZUKDTSA-N 422.485 2.646 0 1 HFAF Cc1nc([C@@H]2CCOC2)c2c(N3CCc4ccc(C(F)(F)F)nc4C3)ncnn12 169711785 MYZJFYUDILCCEH-CYBMUJFWSA-N 404.396 2.913 0 1 HFAF NS(=O)(=O)c1ccc(CCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1 586930071 OFXJRYKKORRDQN-UHFFFAOYSA-N 415.700 2.806 0 1 HFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@]13N[C@H](C)Cc1ccc(F)c(Br)c13)N2C 587773534 ZJPIUYDJUVPPCQ-UMBDLPSNSA-N 411.315 2.973 0 1 HFAF COc1cc(C(=C(CC(=O)O)C(=O)O)c2ccc3c(c2)OCO3)cc(OC)c1OC 1857622053 WUQVLZGNNLGGKP-UHFFFAOYSA-N 416.382 2.802 0 1 HFAF CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H]1C[C@@H](C)C(=O)CC=C2C[C@@H](OC2=O)[C@H]1C(C)C 2356413373 AFUMIYBQVASBPA-BGDAJJDDSA-N 408.491 2.999 0 1 HFAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@@H]3[C@H](C(C)=O)c4ccoc4C[C@@H]3[C@@]12C 2356456885 UOELDQSKHYIUSX-YGFKLQOMSA-N 404.503 2.994 0 1 HFAF O=C(NCCCn1ccnc1)C1=CNN2C1=N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 104013323 FXBSDPWBHZJIOR-IAGOWNOFSA-N 418.423 2.568 0 3 HFAF COCCN1CC(=O)N2[C@@H](c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 6380183 DNRCBIJRBVKDQJ-OFNKIYASSA-N 419.481 2.508 0 1 HFAF biogenic Cc1noc(C)c1CCC(=O)N1CCC[C@@H](CNS(=O)(=O)c2cccs2)C1 12299203 FYWCLVCMYOYVOW-HNNXBMFYSA-N 411.549 2.503 0 1 HFAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCOCC4)cccc2-3)cc1 13492146 PIDYSPIUVLYIJV-UHFFFAOYSA-N 419.441 2.665 0 1 HFAF CC1CCN(Cc2nnnn2CCCC(=O)N2CCc3c(Cl)cccc3C2)CC1 15067273 FBGSWGKAHNGITH-UHFFFAOYSA-N 416.957 2.924 0 1 HFAF CC[C@H]1CN(CCC(=O)NC[C@@H]2CC(=O)N(CC)C2)Cc2ccc(Cl)cc2O1 39355563 FJCUZAKKUVFKAK-YJBOKZPZSA-N 407.942 2.688 0 1 HFAF COc1cc(CC[C@H](C[C@@H](O)CCCCCNC[C@H](C)O)OC(C)=O)ccc1O 85628516 JMROYKIYSOSHIO-FFZOFVMBSA-N 411.539 2.547 0 1 HFAF biogenic,in-vitro CNC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144737514 UIGCYXNKBITBHJ-FXAWDEMLSA-N 404.388 2.816 0 1 HFAF CNC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(C2CC2)c(S(=O)(=O)CC(C)C)n1 207742455 IDMHYNGEEYMJAY-KRWDZBQOSA-N 423.579 2.669 0 1 HFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc5c(cc4[nH]3)OCO5)c2)o1 586923726 SPWDUSTWNKBAGX-UHFFFAOYSA-N 412.427 2.878 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587789150 CGXBJCDZYLHCOA-DGIBIBHMSA-N 423.282 2.771 0 1 HFAF Cc1ccc([C@]2(CNCCCC(=O)O)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962921282 GRXVTEQSSPETJB-DEOSSOPVSA-N 409.530 2.541 0 1 HFAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)CC[C@@](C)(CO)O4 1911573741 IFWMHYWPSRNHEC-QTEQDKRBSA-N 412.438 2.900 0 1 HFAF CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@@H]3c4ccoc4C[C@H]([C@@H]32)[C@]2(C)C(=O)CCC(C)(C)[C@@]12O 2356648968 VNHUSIPNEGYFJQ-UVKJWWSESA-N 400.471 2.813 0 1 HFAF O=C(NC1CC1)C1CCN(C2CCN(C(=O)CSc3ccccc3)CC2)CC1 12573478 VLXWYDHUZXTDKX-UHFFFAOYSA-N 401.576 2.760 0 3 HFAF O=C(C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)Oc1ccccc1F)Oc1ccccc1F 17888509 QIRNZTFSNKCPNY-OKILXGFUSA-N 424.421 2.917 0 3 HFAF COc1cc(C)ccc1N1CCN(CCCNc2ncccc2C(=O)N(C)C)CC1 3825352 RBZNDRICDVCJAH-UHFFFAOYSA-N 411.550 2.725 0 1 HFAF COc1ccc(Cl)cc1N1C(=O)[C@H]2C[C@H](NC(=O)c3ccco3)CCN2C1=O 25199340 CGQRGPGNUMQCNP-TZMCWYRMSA-N 403.822 2.671 0 1 HFAF biogenic COc1cc(OC[C@@H](O)CN2CCN(c3cccc(C)c3)CC2)cc(OC)c1OC 26746380 KHSLNNBHTFGHMJ-IBGZPJMESA-N 416.518 2.583 0 1 HFAF O=C(NCCN1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1F)C2=O 28884677 GTYYLDOSIMRXON-UHFFFAOYSA-N 409.461 2.838 0 1 HFAF O=C1CNC(=O)N1CCN1CC[C@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@@H]2C1 36093058 WLXLYOASLYSUJJ-FXAWDEMLSA-N 412.440 2.826 0 1 HFAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccccc2o1 36126708 IZLJKNPYMLZCPG-UHFFFAOYSA-N 406.438 2.916 0 1 HFAF CCCN(CCC)C(=O)[C@@H]1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1 45259078 HVXCOLYHVNHNKP-MRXNPFEDSA-N 422.537 2.634 0 1 HFAF Cc1ccc(NC(=O)[C@H](CC(C)C)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1 71295413 OLGWAOITYSCNSL-KRWDZBQOSA-N 405.520 2.960 0 1 HFAF Cc1nn(CCN2CCOCC2)c(C)c1CC(=O)NCc1cccc(Cl)c1C 95565667 LRFCYZXMCUHMHT-UHFFFAOYSA-N 404.942 2.653 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(C)C[C@@H]1C 95668197 QIEFXUJKVQCKGY-QYWGDWMGSA-N 417.550 2.861 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1C(=O)O[C@@H](C)C(=O)c1ccccc1 101885909 NBLNBGWFTPQTBZ-QLYAPRMXSA-N 401.415 2.755 0 1 HFAF NC[C@H]1CCN(c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)C(=O)C1 113134483 BHTJPLPHXAKMGS-LBPRGKRZSA-N 405.380 2.997 0 1 HFAF NC(=O)[C@H]1CCN(c2nc(N3CCOCC3)c3c(-c4ccccc4)csc3n2)C1 146479182 DWBJNXCAZISNLU-HNNXBMFYSA-N 409.515 2.507 0 1 HFAF CC1=C[C@@H]2/C=C(\C)CC[C@@H](O)[C@H](O)/C=C\C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 238786837 TYOGSRFPSVCJQL-FIYFJCPZSA-N 417.546 2.659 0 1 HFAF CCN(CC)c1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=C[C@@H](C)[C@H](C)OC2=O 253975379 MZOSAKMSYVFNOM-CAAIWKOSSA-N 417.502 2.684 0 1 HFAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c[nH]c(=N)[nH]c-3n2)CC1 587091150 HAUGVXPMSJMZOQ-UHFFFAOYSA-N 416.404 2.522 0 1 HFAF CCCCCOc1cc2nc(CNCCNCC(=O)O)[nH]c2cc1Br 587228653 FTJMAYOBMGMVHV-UHFFFAOYSA-N 413.316 2.658 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(F)c(F)cc3[nH]2)c1 587231477 OUJSMBNSCBQUMB-UHFFFAOYSA-N 402.401 2.789 0 1 HFAF COC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1ccc(N2CCOCC2)cc1 587639446 WKCNQRQCKXHRLC-UHFFFAOYSA-N 408.410 2.720 0 1 HFAF C/C=C(\C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1 13478950 LMHGTFXMHZOOSA-ZDLURWPFSA-N 424.501 2.507 0 3 HFAF CC(=O)c1cccc(NC(=O)[C@H]2Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)c1 61927606 IBMJQISMHRBHRX-HXUWFJFHSA-N 401.422 2.992 0 3 HFAF CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O 16051705 XRSYNYGEEYTXJV-UHFFFAOYSA-N 402.378 2.528 0 1 HFAF in-vivo NC(=O)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1 28704851 XADACMQAYCPPAU-UHFFFAOYSA-N 422.407 2.681 0 1 HFAF CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OC(=S)c1ccccc1 31905977 IKZDKHCUTFBVAG-XRNRSJMDSA-N 402.468 2.594 0 1 HFAF O=C(N[C@H]1CCCc2ccccc21)c1coc(CN2CCN(c3ncccn3)CC2)n1 55270633 XOCBDZOZIHREDF-IBGZPJMESA-N 418.501 2.594 0 1 HFAF CCc1nc(C(=O)N[C@H](CO)CCCCNC(=O)OCc2ccccc2)cs1 82072447 MMJYUQFERHTMAW-INIZCTEOSA-N 405.520 2.893 0 1 HFAF COc1cc2nc(NCCCn3ccnc3)nc(NC[C@H]3CCCO3)c2cc1OC 82125026 AYPUYEIPMHDZPM-OAHLLOKOSA-N 412.494 2.937 0 1 HFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C)[C@@H](C)CO2 95690152 IKJJLFFXKGXEKB-TWOQFEAHSA-N 405.539 2.861 0 1 HFAF CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(OC)c2C(=O)O)c1 96921180 GYMURZKKAZXTFE-UHFFFAOYSA-N 406.460 2.676 0 1 HFAF O=C([C@H]1CN(c2ccc3[nH]c(-c4cccc(C5CC5)n4)nc3n2)CCO1)N1CCCC1 221403191 BKIDAOKOKHENFL-LJQANCHMSA-N 418.501 2.725 0 1 HFAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)[C@H](O)C(=O)c3ccccc32)[C@@H]1c1ccc(F)cc1 587350555 GYBXTWPPZTZXFL-ZFJSRUIDSA-N 418.376 2.912 0 1 HFAF O=C1c2ccc(O)cc2O[C@@](c2ccc3c(c2)OCO3)(C(O)O)[C@H]1c1ccc(F)cc1 587359295 RFFCKYIVAUDKLP-NZQKXSOJSA-N 424.380 2.825 0 1 HFAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn([C@@H]4CCS(=O)(=O)C4)c1Cl)[C@@H](C2)C3=O 587451619 KIUGVDRJYAYIAO-SUFBMKPHSA-N 422.890 2.702 0 1 HFAF CCOC(=O)C[C@]1(c2ccn(C)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580092 GZFAMOUUIVONJO-SIKLNZKXSA-N 408.410 2.936 0 1 HFAF Cc1ccc([C@]2(c3cncn3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cn1 962970238 FWZFUHQBCLKKLZ-FOIQADDNSA-N 418.831 2.946 0 1 HFAF C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2Cl)n2cncc2c1=O 1857588543 LLQZLZQPSCIQBI-NSCUHMNNSA-N 412.877 2.865 0 1 HFAF CCc1ccc(CNC(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)nc1 12309023 KOLQNFMBSSQVOA-UHFFFAOYSA-N 411.502 2.590 0 3 HFAF CC(=O)O[C@H]1C[C@H]2C[C@H](OC(C)=O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](C[C@@H](O)[C@@H]3O)[C@@H]12 254096507 UOLLWPKEKVQFPK-WTUOOMQRSA-N 408.535 2.834 0 3 HFAF Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCC(=O)O)n1 8623048 KLNDUPPCQNTPLH-OTWHNJEPSA-N 408.502 2.611 0 1 HFAF biogenic O=C(Nc1cnn(CC(=O)N2CCC(OCc3ccccc3)CC2)c1)c1ccco1 12149304 YDJLTCMFRUTWQP-UHFFFAOYSA-N 408.458 2.936 0 1 HFAF Cc1cccc(Cl)c1Nc1nc2ccc(N3C[C@H](O)[C@@H](O)C3)nc2n2cncc12 13582070 AWDCXENFERYKQU-HOTGVXAUSA-N 410.865 2.525 0 1 HFAF O=C(CC[C@]1(Cc2cccs2)CCC(=O)N1)NC[C@@H]1COc2ccccc2O1 14957297 JRTMNEAWBULDHD-QVKFZJNVSA-N 400.500 2.676 0 1 HFAF CCCC[C@@]1(C(=O)OC)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 19502179 KKYRICWKTWJNLC-UECWXEIQSA-N 422.481 2.944 0 1 HFAF O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1 22927795 XTAIOACZZZEMPB-HXUWFJFHSA-N 412.361 2.548 0 1 HFAF CCOC(=O)c1c(SC)nn(-c2nc3cc(Cl)ccc3c(=O)n2CC)c1N 26187330 HMRHONUMEHUNSK-UHFFFAOYSA-N 407.883 2.736 0 1 HFAF C[C@@](O)(C(=O)Nc1ccc(C(=O)NCCCCCC(=O)O)cc1Cl)C(F)(F)F 26379693 GFICNEUSPWSTPP-MRXNPFEDSA-N 424.803 2.967 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NCC[C@@H]1CN(Cc2ccccc2)CCO1 29209592 QJNVJWLJAYAWEI-MRXNPFEDSA-N 403.910 2.952 0 1 HFAF CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2nc(N)nc(N)c2c1 29464318 BQRZARJCCOVNAL-UHFFFAOYSA-N 412.302 2.922 0 1 HFAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4ccnn4)cc3)c(F)c2)C(=O)O1 35951331 YYIPDVZMBORVLM-SFHVURJKSA-N 409.421 2.594 0 1 HFAF CCn1cc(-c2nc3ccc(N)cc3[nH]2)c(=O)c2cc(F)c(N3CCNCC3)cc21 43025428 POOMAKJATAJMDT-UHFFFAOYSA-N 406.465 2.696 0 1 HFAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1Cc1cccc3ccccc13)CCN2 82224063 FCXUQZDFLBGTFX-UHFFFAOYSA-N 414.465 2.955 0 1 HFAF CCCN(C)C[C@@H]1Oc2ncc(-c3cccnc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95711084 BPESNTJMOWBTKP-LZJOCLMNSA-N 412.534 2.706 0 1 HFAF COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@H]2CO)c1 95794430 PFMWSTJZTYXRIR-AABGKKOBSA-N 411.458 2.530 0 1 HFAF CC[C@]1(C)C[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(OC(C)=O)ccc2O1 98084195 YHAACKAOXDIUTP-RTBURBONSA-N 405.476 2.718 0 1 HFAF COCCNC(=O)C1CCN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167291026 KRNAOYVZCZLHEN-UHFFFAOYSA-N 423.517 2.608 0 1 HFAF O=c1n(Cc2ccc(CNC[C@H]3CCc4ccccc4O3)cc2)c(O)c2n1CCC2 169725376 ANLXKXZPJFWNAG-HXUWFJFHSA-N 405.498 2.833 0 1 HFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCC[C@H](N)C3)n2)n1 211053543 CRQPGRMAMXKTSC-KRWDZBQOSA-N 400.490 2.899 0 1 HFAF C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1 223529554 AOLJGWNKLPFUQF-LRDDRELGSA-N 415.322 2.888 0 1 HFAF O=S(=O)(NCc1nc2cc(Cl)c(F)c(F)c2[nH]1)c1ccc2c(c1)OCCO2 586942116 RLDBRAXNAYGWDP-UHFFFAOYSA-N 415.805 2.744 0 1 HFAF COC(=O)c1ccnc2nc(-c3cc4cc(Br)c(O)cc4oc3=O)[nH]c12 587001430 ZKWAJRFHQMQHIZ-UHFFFAOYSA-N 416.187 2.986 0 1 HFAF NS(=O)(=O)c1cccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1 587658252 MXRVAWBUIZMCTA-UHFFFAOYSA-N 413.405 2.978 0 1 HFAF CCN(CC)c1ccc(-c2nn(-c3nc(N)cc(O)n3)c(=O)c3ccccc23)c(O)c1 587665035 KJVXGOGHIDKGNB-UHFFFAOYSA-N 418.457 2.682 0 1 HFAF O=C(/C=C/c1ccccc1)N[C@H](COC(=O)c1cccnc1)C(=O)NC1CCCCC1 653813174 MZGHNYCFGOFIFS-QZMUEMGWSA-N 421.497 2.886 0 1 HFAF Cc1cc(-n2cc(S(C)(=O)=O)c3ccc(=N[C@@H](C)c4ccc(F)cn4)[nH]c32)n[nH]1 1857589162 ZFESQIANWCIUCE-LBPRGKRZSA-N 414.466 2.590 0 1 HFAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(C(=O)NC)no1 1911572962 IUIVSQTUTGDTNK-UHFFFAOYSA-N 414.418 2.641 0 1 HFAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(F)cc2)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356352117 MVHMNMXRLRLTJO-WZYRSQIMSA-N 407.489 2.973 0 1 HFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)N[C@@]2(C)C(=O)OC 61959703 NSSZCKURGZVRNS-FZONSQQESA-N 410.445 2.690 0 3 HFAF CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(CC(C)C)cc3)c(=O)n2[nH]1 103820700 LEBRGRXUONCUMW-UHFFFAOYSA-N 403.508 2.678 0 3 HFAF CC(=O)Nc1cc(C(=O)N2CCSCC2)cc2ncn(CCc3ccccn3)c12 11965333 FLSXOVKSBZKBLM-UHFFFAOYSA-N 409.515 2.821 0 1 HFAF O=C(Cn1c(=O)n(-c2ccccc2)c(=O)n1CC(=O)c1ccccc1)c1ccccc1 13675215 KCXWDYGDFXGUSB-UHFFFAOYSA-N 413.433 2.567 0 1 HFAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(O)cc2)C1 29125558 PFJQWZNLWFARGD-QGZVFWFLSA-N 421.419 2.532 0 1 HFAF CN(C)CC(=O)Nc1ccc(Nc2nccc(NC[C@H](O)c3ccccc3)n2)cc1 45167513 BLJQCFZAIUZRLG-IBGZPJMESA-N 406.490 2.866 0 1 HFAF CC(C)CS(=O)(=O)N1CCC(N[C@H](c2cnccn2)c2ccc(F)cc2F)CC1 72103554 PXFWFLZSKXBBOT-FQEVSTJZSA-N 424.517 2.884 0 1 HFAF CCCN(C)C[C@H]1Oc2ncc(-c3cccnc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95711082 BPESNTJMOWBTKP-XGHQBKJUSA-N 412.534 2.706 0 1 HFAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CCC3)C23CN(C(=O)NC(C)C)C3)cc1 95871838 ROTCMAZNQGGDGU-BMAGUTBCSA-N 411.546 2.979 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1ccccc1OCCO[N+](=O)[O-] 100049401 OEMOFQQSFOYXJB-PQMNFKMDSA-N 406.391 2.695 0 1 HFAF O=c1c(NC/C=C\COc2csc(CN3CCCCC3)c2)c(NCCF)c1=O 100801229 GOLDZFCSKAHBGB-DJWKRKHSSA-N 407.511 2.759 0 1 HFAF Cc1nn(C)c2c1C[C@@]1(CC2)Cc2ccc(Br)cc2[C@@]12N=C(N)N(C)O2 201230599 MEBFBGRYWYRHBD-MOPGFXCFSA-N 416.323 2.567 0 1 HFAF O=C(OCCCN1CCCCC1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 209346469 YCIDMANWMQFMMG-UHFFFAOYSA-N 409.438 2.906 0 1 HFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H](C(=O)O)[C@H](C(=O)O)C2)N1 587826868 JOXXLUGRYABCHM-RAVRGLNISA-N 400.244 2.903 0 1 HFAF NCCNc1cc(N2CCN(C(=O)Cc3ccccc3F)CC2)nc2ccccc12 653817115 BUIDMIXWMRIBMS-UHFFFAOYSA-N 407.493 2.636 0 1 HFAF COc1cc(O)c2c(c1)OC[C@@H](c1ccc3c(c1OC)C[C@H](O)C(C)(C)O3)C2=O 2356456352 AHIRTDYBQWDALE-KSSFIOAISA-N 400.427 2.843 0 1 HFAF C[C@@H]1CCCC=C[C@H]2O[C@@H](CC=CC=C[C@H](O)CC=CC=CC(=O)O1)C[C@@H](O)[C@H]2O 2356584398 CTOADWSMRKKIPA-DTRVVKHVSA-N 418.530 2.903 0 1 HFAF CCOC(=O)C1CCN(C(=O)C(C)(C)NC(=O)Nc2ccc3c(c2)CCC3)CC1 149536806 JMTZZMQGTYZLPB-UHFFFAOYSA-N 401.507 2.877 0 3 HFAF COc1cc(NC(=O)C[C@]2(C)N=C(c3ccc4c(c3)OCO4)N(C)O2)cc(OC)c1 205218030 POMSBUNWTGWYDV-OAQYLSRUSA-N 413.430 2.801 0 3 HFAF COc1ccc(OC)c(C[C@@]2(NC(=O)c3ccccc3)N=C3C=CC=CN3C2=O)c1 6806633 VIVBJBYVJPFOOH-QHCPKHFHSA-N 403.438 2.697 0 1 HFAF Cc1cccc(Cl)c1Nc1nc2ccc(N(C)C[C@H](O)CO)nc2n2cncc12 13582094 NXXQJGWEAARZTQ-ZDUSSCGKSA-N 412.881 2.772 0 1 HFAF CC(C)(C)c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc(C#N)c4)CO[C@H]32)n1 25433137 QHGLODQWKYWOSP-KCITZHQASA-N 423.473 2.841 0 1 HFAF biogenic Cc1cc(C)cc(C(=O)N[C@H](CCC(=O)O)C(=O)NN2CCC3(CCCC3)CC2)c1 27216646 RIHZXPOECAUMHC-LJQANCHMSA-N 415.534 2.954 0 1 HFAF CO[P@@](=O)(CNC(=O)OCc1ccccc1)N1CSC(C)(C)[C@@H]1C(=O)O 29407502 BITBCOUEJWGHLL-CANCMXDXSA-N 402.409 2.948 0 1 HFAF O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@H]1CCOc2c(F)cccc21 49032840 HADOQYZZUATJAT-INIZCTEOSA-N 402.389 2.970 0 1 HFAF O=C([C@H]1CCCO1)N1CCN(Cc2coc(-c3ccccc3Br)n2)CC1 72141325 YXMQQNROUTUNLA-QGZVFWFLSA-N 420.307 2.927 0 1 HFAF CCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1 72176992 PZDVIDHAVYSWCP-CABCVRRESA-N 414.460 2.787 0 1 HFAF Nc1cn2nc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2n1 72179612 FPJNXVCSICMXRJ-UHFFFAOYSA-N 418.841 2.967 0 1 HFAF CC1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2)CC1 82133343 REMIUCIXVSEMSW-GOSISDBHSA-N 407.518 2.717 0 1 HFAF Cc1cc(C(=O)N2CC(OCCO)C2)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 144726425 YEESNSRRBTYFAW-FQEVSTJZSA-N 407.388 2.607 0 1 HFAF Cc1onc2c1C[C@]1(CC2)Cc2ccc(-c3cccnc3)cc2[C@@]12N=C(N)N(C)C2=O 201242684 MLXKOVMODIDRIB-ZEQRLZLVSA-N 413.481 2.758 0 1 HFAF Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(O)(Cc2ccc(Cl)cc2F)CC1 207299343 RGSVUQPLGFEVBZ-UHFFFAOYSA-N 401.891 2.577 0 1 HFAF O=C(c1ccccc1-n1nccn1)N1CCO[C@@H]1Cn1ccc(-c2ccc(F)cc2)n1 210594020 OHZUPPPPBQIYDD-OAQYLSRUSA-N 418.432 2.769 0 1 HFAF CCOC(=O)c1ccc(O)c(Nc2ncnc3cc4oc(=O)n(CCOC)c4cc23)c1 473121251 GMUDLIKXYBVMPR-UHFFFAOYSA-N 424.413 2.810 0 1 HFAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3c[nH]c(=N)[nH]c-3n2)ccc1Cl 586962930 CJZGTUIRKWFOID-UHFFFAOYSA-N 414.882 2.502 0 1 HFAF Cc1c(Cl)ccc2nc(-c3nc(O)nc(O)c3I)[nH]c12 587181797 DIZPHBDVUCIYEH-UHFFFAOYSA-N 402.579 2.998 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1ccc(S(C)(=O)=O)cc1)O2 587408268 FMDPVXDSASHTJD-FQEVSTJZSA-N 403.456 2.706 0 1 HFAF COC(=O)[C@@H]1CC2(C[C@H]1C(=O)OC)N[C@@H](C)Cc1cc(Br)c(F)cc12 587810181 UBOKEGYCSUWVOC-MVWJERBFSA-N 414.271 2.690 0 1 HFAF O=C(c1ccc(-c2ccc3ccccc3n2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 1857579307 MGWIMGUJYJRYQH-UHFFFAOYSA-N 401.466 2.711 0 1 HFAF COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3nc(O)oc3c2)C1 1857655095 WSLXBZIFAXISNU-UHFFFAOYSA-N 410.835 2.647 0 1 HFAF COc1nn(-c2cccnc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 1911572060 KHIKMRTUDHIHMX-UHFFFAOYSA-N 404.434 2.763 0 1 HFAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1)[C@@H]1C[C@@H]31 253776960 CVFRAPADPJHEKM-RCTKEMKKSA-N 423.532 2.781 0 3 HFAF COc1ccc2c(c1)c(=O)n(CC(=O)O)c(=O)n2Cc1ccc(Cl)c(Cl)c1 13649887 XKQZSVHGWMHUEB-UHFFFAOYSA-N 409.225 2.612 0 1 HFAF COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(C)c2)C1=O 26771540 LSCLDHJUDXSUFI-NFBKMPQASA-N 403.482 2.808 0 1 HFAF biogenic CC(C)C[C@@H](N)C(=O)NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 27864442 WJXXQHJDKVXGFX-QGZVFWFLSA-N 401.894 2.999 0 1 HFAF COc1cc(C[C@H]2CO[C@H](c3cc(OC)c4c(c3)OCO4)[C@H]2CO)cc2c1OCO2 28636058 NEKCZSOZRUNPLY-AUSJPIAWSA-N 416.426 2.700 0 1 HFAF CS(=O)(=O)c1ccc([C@@H](C[C@@H]2CC[C@H](O)C2)C(=O)Nc2cnccn2)cc1Cl 38653350 VBTKTLBFIDYEIU-VHDGCEQUSA-N 423.922 2.807 0 1 HFAF C[C@H](CC(=O)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12)C(=O)O 59764042 YTHNLQXRJHZHMM-MRVPVSSYSA-N 400.339 2.576 0 1 HFAF biogenic C[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)NCCCN1CCCC1 82083584 KXOOEMKZQAZADW-HNNXBMFYSA-N 401.536 2.607 0 1 HFAF CC1(C)O[C@@]2([C@H]3C[C@@H](CO)C[C@H](Cc4ccc(N)nc4)C3)CC[C@@H]1[C@](N)(CCO)C2 85543182 OCGMXCUROZSVPM-VPGZLLHJSA-N 417.594 2.659 0 1 HFAF biogenic,in-vitro CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C)[C@H](C)CO2 95689697 PRQHOYZGRSXLAM-YRNRMSPPSA-N 420.554 2.654 0 1 HFAF COc1nc(N2CCN(C)CC2)ccc1Sc1cc(N)cc(NC(=O)C2CC2)c1 103254933 FEVDQQCZLYIZHI-UHFFFAOYSA-N 413.547 2.924 0 1 HFAF O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C\COc2cc(C(F)(F)F)c1cn2 169313412 QPXAVWXAYAYZMU-AIMAZDRCSA-N 422.359 2.854 0 1 HFAF COc1ccc(OC)c(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)NCc2cccnc2)c1 169689125 LQBSLWBPQPYPCZ-IMAQQZIHSA-N 407.470 2.792 0 1 HFAF Cn1cnc2nc(-c3cccc(OC[C@@H](O)CN4CCc5ccccc5C4)c3)ncc21 219727137 OHNNWIOHPPQCLH-FQEVSTJZSA-N 415.497 2.828 0 1 HFAF CO[C@@]1(c2cccc(-n3ncc4cnc(-c5cncc(C)n5)cc43)n2)CCCNC1 224869605 LKZPAYSWYUKKEK-QFIPXVFZSA-N 401.474 2.806 0 1 HFAF Cn1c(=O)n([C@H]2CC[C@H](O)CC2)c2c3nc(-c4cnc5[nH]ncc5c4)ccc3ncc21 261169774 SRIMYUDGKMDALL-SHTZXODSSA-N 415.457 2.698 0 1 HFAF Oc1nc(O)c(I)c(-c2nc3cc(Cl)nc(Cl)c3[nH]2)n1 587183436 YOFJRWWKFGXPCH-UHFFFAOYSA-N 423.985 2.738 0 1 HFAF Cn1ccnc1C1(c2nccn2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578784 RURLLOACEAPFTL-KRWDZBQOSA-N 402.410 2.765 0 1 HFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CS(=O)(=O)Oc1ccccc12 587614420 SKWZEDGOMZKEFV-GHTZIAJQSA-N 410.403 2.972 0 1 HFAF COc1cc2c(cc1OC)[C@]1([C@@H]3[C@H]4C[C@@H]5[C@@H]3C3(OCCO3)[C@@H]3[C@H]5[C@@H]4[C@H]31)N(C)[C@@H](C)C2 962561643 DMJWTENERSJPLE-ZWNLSKGMSA-N 409.526 2.906 0 1 HFAF COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(C(F)(F)F)cc1 1772626595 OGWMIGNXKNAVSU-OAHLLOKOSA-N 424.379 2.965 0 1 HFAF COCC(=O)N1CCC(Oc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)CC1 12199466 PMFQHBICRQFATH-UHFFFAOYSA-N 408.498 2.600 0 3 HFAF CCOC(=O)c1ccc(CNC(=O)CC[C@]2(Cc3ccc(F)cc3)CCC(=O)N2)o1 11882285 ONFMFXHBSRXWJE-JOCHJYFZSA-N 416.449 2.883 0 1 HFAF Cc1ccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 16031412 AAXSISKHQNPNNR-KGVIQGDOSA-N 422.529 2.949 0 1 HFAF biogenic O=C(O)CC[C@@H](NS(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(=O)O 40867207 QAMHJMFDVYLSNL-GOSISDBHSA-N 421.471 2.758 0 1 HFAF CCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205531 QAZCCIQLJIIOQW-SFHVURJKSA-N 404.470 2.709 0 1 HFAF CCO[C@H]1C=C2c3cc4c(cc3C(=O)N(CC)[C@H]2[C@H](OCC)[C@@H]1OCC)OCO4 96909482 RUJDKXQNTIMGJB-BQJUDKOJSA-N 403.475 2.872 0 1 HFAF O=C(C[C@H]1SC(=O)NC1=O)Nc1nnc(-c2ccc(Br)cc2)s1 103284959 RQYHLDDFHBNWEH-MRVPVSSYSA-N 413.278 2.648 0 1 HFAF O=C(COc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CCC[C@@H]1CO 144828412 OKLFYTBLIURGGP-ZUOKHONESA-N 407.388 2.827 0 1 HFAF O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)Cc1ccccc1 169325488 AFHADFMYZXZAEV-SFTDATJTSA-N 421.472 2.689 0 1 HFAF O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1C(=O)N[C@@H](CCc2ccccc2)C1=O 169727254 LGNMJXRHUNBAQU-SFTDATJTSA-N 405.498 2.932 0 1 HFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](O)C[C@]12O 253632862 IBXGFVOYNLQTCB-VLARGRTGSA-N 418.530 2.756 0 1 HFAF O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H](O)CN1c1nc(-c2cccc(Cl)c2)cs1 299887299 YPLXVIDMZIQZSS-UXLLHSPISA-N 407.923 2.698 0 1 HFAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Br)cc(Cl)c2[nH]1 586937584 GOAHCNVLPIHAAQ-ZETCQYMHSA-N 418.704 2.752 0 1 HFAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587436055 MVDVVJMBVFSQMF-GTQRCTGISA-N 417.458 2.754 0 1 HFAF COc1cc2c3c(c1)O[C@](C)(c1c[nH]c(C(=O)N4CCC[C@@H](CO)C4)c1)[C@@H](C2)C3=O 587437702 JGLSSEQNPCBFNU-GJKYVBSNSA-N 410.470 2.531 0 1 HFAF CN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1C)[C@H]1CCCc2cccnc21 1857746549 PFWFUYAAXGHWMV-QPPBQGQZSA-N 405.590 2.857 0 1 HFAF O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CN(Cc2ccc(Cl)nc2)c2ccccc2O1 1857751469 PRURFLSEMNZQKH-IEZWGBDMSA-N 401.894 2.922 0 1 HFAF CC(=O)O[C@@H]1O[C@@H]2O[C@@H]3OC(=O)C(=C[C@]4(C)CCCC(C)(C)C4)[C@@H]3[C@@H]2[C@@H]1OC(C)=O 2356788126 BXIADNGLYHGVJZ-QGQDUJABSA-N 422.474 2.842 0 1 HFAF CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC=C3C2)c1 2356843955 NRASTTIBHXPMEX-AZUAARDMSA-N 414.502 2.700 0 1 HFAF Cc1ccc(-c2nc(C[S@@](=O)CC(=O)N3CCC4(CC3)OCCO4)c(C)o2)cc1 3959489 DJIHVZCDSOEUFL-LJAQVGFWSA-N 418.515 2.573 0 3 HFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NC2CCCC2)C(=O)[C@@]31C 2122669 WXGATQKMVMUQEW-ZAMGYDSWSA-N 424.501 2.659 0 1 HFAF biogenic COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(CCc2ccccc2)C(=O)[C@@]31C 2145641 WRNHWENMGSPSBP-XMMPIXPASA-N 403.482 2.861 0 1 HFAF biogenic CN(C)CCn1cc(S(=O)(=O)c2c(Cl)nc3sccn23)c2cccnc21 3927102 KMZGKMVOTSNHID-UHFFFAOYSA-N 409.924 2.793 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C 4417333 GRGDJBKVDRNJQP-YRAJCXNYSA-N 402.535 2.662 0 1 HFAF N=C(N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1 13474063 IYERDLCMUABISR-UHFFFAOYSA-N 407.386 2.638 0 1 HFAF O=C(Nc1ccccc1)[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23 13739767 AEYYTIMUSGSMPI-CQSZACIVSA-N 400.232 2.578 0 1 HFAF Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1 29045663 KCRUDDASSAEKRZ-UCNVEGJOSA-N 420.575 2.961 0 1 HFAF Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1 143024078 BLMDZTJHXQWVJS-CRAIPNDOSA-N 402.458 2.915 0 1 HFAF Cc1cc(S(=O)(=O)n2cc(-c3ccco3)[nH]c2=O)ccc1NC(=O)NC(C)C 169331075 GRGMVBGKRDEUTD-UHFFFAOYSA-N 404.448 2.512 0 1 HFAF O=C(Nc1cc(C2CCNCC2)nn1-c1ccc(F)cc1)c1cnn2cccnc12 204745481 IMFDMGAYUUWCHU-UHFFFAOYSA-N 405.437 2.773 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299876612 FZAHLVITMSXPCN-IAUWEYLDSA-N 400.519 2.559 0 1 HFAF COC(=O)c1cc2nc(C[C@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2cn1 586985211 LQMUJQUIEUDJQL-ZDUSSCGKSA-N 417.263 2.927 0 1 HFAF Cc1ccc2c(ccc3nc(-c4nc(O)nc(O)c4I)[nH]c32)n1 587182004 KPMUYVQIORFNEP-UHFFFAOYSA-N 419.182 2.892 0 1 HFAF COC(=O)[C@H](C)[C@@]1(c2cnccn2)N[C@H](C)Cc2cc(Br)c(F)cc21 587770893 KGGZBZDJZRMBFQ-LIBAHTEVSA-N 408.271 2.965 0 1 HFAF C[C@H](NC(=O)c1n[nH]c2cc(NC(=O)c3cc4ccccc4s3)ccc12)C(N)=O 653805755 GNBDGKWFIXVADM-JTQLQIEISA-N 407.455 2.634 0 1 HFAF CC(=O)c1ccc2c(c1)[C@](C)(c1cnn(C)n1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622854 CZLZLCBJLQQJJK-HRAATJIYSA-N 414.462 2.528 0 1 HFAF CCOC(=O)[C@H](CC)[C@@]1(COC)NCC2(CCOCC2)c2ccc(OC)c(OC)c21 963195616 ZMOVZLDYAGBNSQ-QMHKHESXSA-N 421.534 2.786 0 1 HFAF COc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N(C)C)ccc1-c1cn[nH]c1 1772653040 VJILBDSLUITFIX-IBGZPJMESA-N 410.449 2.654 0 1 HFAF CCC1(CC)C[C@H]1C(=O)NCC(=O)N1CCN(Cc2cc(Cl)ccc2N)CC1 1857761930 AZNFEKMBPZVEHH-KRWDZBQOSA-N 406.958 2.509 0 1 HFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC(C)(C)C)[C@H](O)[C@@H]2[C@@H]1C 2356442165 QRFYOGPESLTHTF-FLPOPTAZSA-N 410.599 2.882 0 1 HFAF CO[C@H]1O[C@@H]2CC[C@@]13[C@@H](CC[C@@H]1[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)C[C@H](O)[C@@]13O)C2 2356443407 KVLUZGXMXYQHKD-CYYKXBSKSA-N 418.530 2.566 0 1 HFAF C[C@H]1CCCCN1C[C@H](O)COc1ccc(OC[C@H](O)CN2CCCC[C@H]2C)cc1 5487001 SUXCVKYOWFEMAD-COPRSSIGSA-N 420.594 2.915 0 1 HFAF CNCCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F 13450587 LXHVNLBVSBLKRD-HNAYVOBHSA-N 408.420 2.967 0 1 HFAF CC(=O)Nc1ccc(S(=O)(=O)Nc2cncc(C(=O)NC3CCCC3)c2)cc1 21931295 NDOKTORZUSBUFP-UHFFFAOYSA-N 402.476 2.513 0 1 HFAF COCCNC(=O)[C@@H](C)[C@H]1CCc2c(C)cc(OCCN3CCOCC3)c(C)c2C1 25206261 LEEPZCBISGCSAK-ICSRJNTNSA-N 418.578 2.518 0 1 HFAF biogenic O=c1[nH]nc(CN2CCO[C@]3(CC[C@@H](c4ccccc4)CO3)[C@@H]2c2ccccc2)[nH]1 26568564 OFVLRXHTQBIQPR-NWSQWKLXSA-N 406.486 2.962 0 1 HFAF O=C(O)C[C@@H](NC(=O)c1cc(F)ccc1NC(=O)OCc1ccccc1)C(=O)CF 28825316 JIXLFYPVAKBQNE-MRXNPFEDSA-N 420.368 2.686 0 1 HFAF CN1C(=O)N(C[C@@H](COc2ccc(-c3ccccc3)cc2)N(O)C=O)C(=O)C1(C)C 29340515 RCBZDQNYDDBSAS-SFHVURJKSA-N 411.458 2.621 0 1 HFAF CN(Cc1nc2cccc(C(=O)NCCCCN)c2[nH]1)[C@@H]1CCCc2cccnc21 45259445 LQVUNQPJWCYVCI-LJQANCHMSA-N 406.534 2.936 0 1 HFAF CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1c1cnn(C)c1 96272667 XNXPWGGHJWESTI-CYBMUJFWSA-N 421.490 2.617 0 1 HFAF CN(C)CCN(Cc1ccccc1)C(=O)Cn1ncc2c3ccccc3nc-2c1O 103536171 VHDMJZGITJMYGO-UHFFFAOYSA-N 403.486 2.832 0 1 HFAF CSc1ncc2c(n1)S[C@@H](C(=O)N1CCN(c3cccc(Cl)c3)CC1)C2=O 104669964 QLODQTLLFARKFT-OAHLLOKOSA-N 420.947 2.858 0 1 HFAF Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3cccc(CN(C)C)c3)C2=O)cn1 115730878 DCINWVTXCCXHFC-UHFFFAOYSA-N 422.489 2.567 0 1 HFAF O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2ncc(C(F)(F)F)cn2)n1 150210789 KOSUQJRGBHFZOJ-MRXNPFEDSA-N 418.379 2.594 0 1 HFAF Cc1ccc(-n2nc(C3CCNCC3)cc2NC(=O)c2cnn3cccnc23)cc1 203724823 GMMFOZKVLINNJR-UHFFFAOYSA-N 401.474 2.943 0 1 HFAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)[C@](CO)(CCc2ccccc2)C[C@H]3[C@H]1C5 253856466 ZELXTDSEXKEECP-BQQHKALKSA-N 421.537 2.644 0 1 HFAF CC(C)COc1cc2nc(CCS(=O)(=O)N(C)C)[nH]c2cc1Br 586930716 PRHHPVUKKCWAIN-UHFFFAOYSA-N 404.330 2.794 0 1 HFAF Cc1c(Br)cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2c1C 586939621 PYWCSFJOIPKCEE-SNVBAGLBSA-N 412.313 2.715 0 1 HFAF CN(C)S(=O)(=O)c1cccc2nc([C@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c12 587174188 NTSGFAJWGCIFFD-IBGZPJMESA-N 403.435 2.581 0 1 HFAF CC(C)[C@@]1(CS(=O)(=O)N(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609939 WOVNNVCDAAVSDB-FXAWDEMLSA-N 405.472 2.640 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(N(C)CC(=O)O)nc2)N1 587741661 OINUEFRLYNACSW-ABKXIKBNSA-N 409.259 2.523 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1c2cnn1C 587760717 QCOMQDURXSIEIJ-LZVRBXCZSA-N 421.270 2.518 0 1 HFAF COC(=O)[C@H](C)[C@]1(c2cnccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587770891 KGGZBZDJZRMBFQ-FHGNATFXSA-N 408.271 2.965 0 1 HFAF CCS(=O)(=O)c1ccc(Oc2cccc(N)c2)c(-c2cn(C)c(=O)c3cncn23)c1 1772614451 ZIFIGBLEMALXPF-UHFFFAOYSA-N 424.482 2.868 0 1 HFAF Cc1cnc2c(cnn2-c2cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)c1 1772643444 VUJIPMWAQLYBNV-QGZVFWFLSA-N 414.485 2.783 0 1 HFAF CN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(=NCc2cccc(F)c2)[nH]1 1857765748 IQISVMOHBQJIPD-UHFFFAOYSA-N 415.297 2.996 0 1 HFAF CCO[C@]12C[C@@H]3[C@H](CC[C@@H]4[C@@]5(C(=O)OC)CCC[C@]43[C@@H](O)OC5)[C@@H](C)C1=CC(=O)O2 2356334078 YYHHIADJWFSLJF-JCDPUVIISA-N 420.502 2.563 0 1 HFAF Cc1noc(C)c1COc1ccc(C(=O)N[C@@H]2CN(CC3CC3)CCC[C@@H]2O)cc1 2356836019 KWEBBJYDJKLFNR-YADHBBJMSA-N 413.518 2.836 0 1 HFAF CCc1nccn1CCC(=O)N1CCC[C@H](N2CCN(c3ccccc3F)CC2)C1 12300105 GRVZTUKBSGSTAE-IBGZPJMESA-N 413.541 2.788 0 3 HFAF O=C1NCCN(C(=O)CCc2nnc(-c3ccsc3)o2)[C@@H]1c1ccc(F)cc1 13596605 IOMJKMUTMGTPNH-QGZVFWFLSA-N 400.435 2.570 0 3 HFAF N=C(N)NCCCC(=O)Nc1ccc(S[C@@H](CC(=O)O)c2cccnc2)cc1 13589328 SQYKYUHHUCPDDI-INIZCTEOSA-N 401.492 2.591 0 1 HFAF CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C(=O)NCc1ccccc1 27321173 ARNBCROVGQHJBE-SFHVURJKSA-N 413.499 2.801 0 1 HFAF COc1ccc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSCC(=O)O)CC(C)C)cc1 28115259 BGUXUXBXEYIEGA-AEFFLSMTSA-N 422.547 2.649 0 1 HFAF CCCc1cc(C(N)=O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28253399 DLZYNFYRAPEOFA-UHFFFAOYSA-N 414.469 2.795 0 1 HFAF COc1cc([C@@H]2C3=C(COC3=O)Nc3[nH]nc(C)c32)cc(Br)c1OC 28712121 VBWNERKOGQGANU-ZDUSSCGKSA-N 406.236 2.866 0 1 HFAF COc1ccc(CN2C(=O)c3ccc(C(=O)NCCN4CCCCC4)cc3C2=O)cc1 28884923 MBIAFTLKMQJVJS-UHFFFAOYSA-N 421.497 2.707 0 1 HFAF COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 31494969 IHPSAIGCKPYNDR-BZNIZROVSA-N 417.845 2.661 0 1 HFAF biogenic COc1cccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3ccnc3)n2)c1 35271141 JWXNMIUXCQSJPN-GOSISDBHSA-N 406.490 2.736 0 1 HFAF Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCC(F)(F)c2cccc(F)c2)c1 49055306 IRAITVAESBBILD-HNAYVOBHSA-N 408.468 2.640 0 1 HFAF in-vitro CCCCN(CCCC)Cc1cn(C[C@@H](O)COC(=O)NCc2ccccc2)nn1 73386515 JUWUBPGAVGFDTC-OAQYLSRUSA-N 417.554 2.968 0 1 HFAF COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCC(C)C)c2cc1OC 82128226 ZANMHFDOUNVIDJ-UHFFFAOYSA-N 416.570 2.764 0 1 HFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)C 95701481 GXGOFMFIUNYHNH-FVJLSDCUSA-N 422.591 2.974 0 1 HFAF CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2 101341464 AJHCBGCAAATPQQ-SNTCSEMISA-N 413.470 2.659 0 1 HFAF CCCCCOC(=O)[C@H](CC(C)C)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1 103179230 OHWFEJMATJXKQE-HNNXBMFYSA-N 416.544 2.510 0 1 HFAF CC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CN(C(N)=O)C3)ccc2n1CC1CC1 115887335 ZWMWKFRUFQASKF-UHFFFAOYSA-N 418.563 2.819 0 1 HFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cncc(C)c3)c(=O)n(C)n2)nc1 218526329 NDZNYQNCDTVAAJ-AEFFLSMTSA-N 407.474 2.682 0 1 HFAF c1ccc(CN[C@H]2C[C@@H](NCc3ccccn3)C[C@@H](NCc3ccccn3)C2)nc1 254092440 ILHFCLNOTOJYHF-BKFWDETESA-N 402.546 2.831 0 1 HFAF COc1cncc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 586950911 GESMZWAVGQCIHM-UHFFFAOYSA-N 423.292 2.837 0 1 HFAF COc1cc2c3c(c1)O[C@](CO)(c1ccc(I)cc1)[C@@H](C2)C3=O 587428538 PEZXAOYBDCQRAC-KBXCAEBGSA-N 422.218 2.935 0 1 HFAF CCOC(=O)[C@H]([C@H]1CCS(=O)(=O)C1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530539 FSFDMTIDIAWMEG-WQFQCULDSA-N 420.527 2.903 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2C(c2nccn2C)(c2nccn2C)N1 587757362 UYQMRANZJVMVDG-LLVKDONJSA-N 404.287 2.881 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccccn2)N1 587848230 HNANUYRSHMFHQS-DIFFPNOSSA-N 413.312 2.806 0 1 HFAF CCOc1ccc2c(c1)[C@]1(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c31)C(=O)N2 962982969 XSYXYLGLSYDGOY-IFXJQAMLSA-N 408.788 2.812 0 1 HFAF Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1 1911573926 HZCOFZVJMJRKIB-UHFFFAOYSA-N 418.457 2.674 0 1 HFAF COCCN1C(=O)[C@H]2C[C@@H](CN2C(=O)c2ccc(Cl)cc2)Oc2ccccc21 2356541498 FKWNOTBQGGZFRS-FUHWJXTLSA-N 400.862 2.995 0 1 HFAF CC(=O)O[C@@H]1[C@H]2[C@H](O)[C@@]3(OC2(C)C)[C@](C)(O)CCC[C@]3(C)[C@H]1OCc1ccccc1 2356708505 RYSYZOACUZFMTN-JCRGZWCXSA-N 418.530 2.983 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 61905729 FUHWSSNNVCICEJ-QGZVFWFLSA-N 418.437 2.556 0 3 HFAF O=C1NC[C@H](Cc2ccccc2)N(CC2CCN(CCc3ccccc3)CC2)C1=O 61936175 WPOGCLMFYPRCMH-QHCPKHFHSA-N 405.542 2.511 0 3 HFAF COC(=O)c1ccccc1OCC(=O)N(C)CC(=O)Nc1cc(Cl)ccc1OC 7096699 HFBMBQLPZBKFPA-UHFFFAOYSA-N 420.849 2.611 0 1 HFAF biogenic CC(=O)O[C@H](c1ccc2c(c1)OCO2)[C@@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2 14637219 PVDAIAFYZUISNF-WHSLLNHNSA-N 412.394 2.780 0 1 HFAF biogenic CC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C 14974226 HATGDZDIISRABJ-ZDUSSCGKSA-N 410.478 2.909 0 1 HFAF CC[C@H](O)C[C@@H]1CC[C@@H]([C@@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H]([C@@H](C)C(=O)O)O2)O1 15214814 JZCRGJSEBZCNAR-LJTGZOJZSA-N 400.512 2.921 0 1 HFAF O=S1(=O)N=C(NCCCOc2cccc(CN3CCCC3)c2)c2cscc21 29244239 GZOCWNNNKCLUNL-UHFFFAOYSA-N 405.545 2.852 0 1 HFAF COC(=O)[C@H]1[C@@H](c2ccc([S@](C)=O)c(Br)c2)C[C@H]2CC[C@@H]1N2C 58480327 OMORUWMYPOOINH-KXKXOYPXSA-N 400.338 2.926 0 1 HFAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)CCN2 82204878 CMAFGBWTQMPOED-UHFFFAOYSA-N 400.454 2.532 0 1 HFAF COC(=O)[C@H](CSC(=O)CCc1ccc2c(c1)OCO2)NC(=O)OC(C)(C)C 95562872 CRTHESNPANECAE-ZDUSSCGKSA-N 411.476 2.674 0 1 HFAF O=C(N[C@H]1CNC(=O)c2ccccc21)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1 95583491 TXYNKIHXMROUHO-QFIPXVFZSA-N 424.460 2.728 0 1 HFAF O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)Nc1ccccc1 95676055 FRHMAPNXHVZDAK-IEZWGBDMSA-N 417.412 2.800 0 1 HFAF COC(=O)[C@]1(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C[C@H]2C=C[C@H]1NC2 102950589 WAPLHCRZRWGLHB-AYPBNUJASA-N 422.506 2.837 0 1 HFAF O=C(N[C@H]1CCc2[nH]ncc2C1)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1 166537997 NMXVBUQBULFKRY-SFHVURJKSA-N 402.458 2.640 0 1 HFAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587392767 CZXNEVBZFWYAFO-LAUBAEHRSA-N 404.463 2.854 0 1 HFAF N[C@@H]1C[C@@H]1c1ccc(NC(=O)CCCNC(=O)c2ccc(O)c3ncccc23)cc1 1857563447 OMBZNTKMLFHSGX-RTBURBONSA-N 404.470 2.904 0 1 HFAF O=C1[C@H]2CCCCN2C(=O)c2sc(N3CCOCC3)nc2N1Cc1ccccc1 1857593528 HYSULFJWFKTKJS-MRXNPFEDSA-N 412.515 2.521 0 1 HFAF O=C(C1CCN(c2cnccc2-n2cc(Br)cn2)CC1)N1CC[C@H](F)C1 1857598301 OQDGQKHEZLHIHB-HNNXBMFYSA-N 422.302 2.817 0 1 HFAF COc1cc([C@H]2Oc3c(OC)cc(C=CCO)cc3[C@@H]2CO)cc(OC)c1OC 2356375589 DKHAWRPWAKXFNA-OXJNMPFZSA-N 402.443 2.936 0 1 HFAF CO[C@]12OC(=O)C(C)=C1C[C@@H]1[C@H](C)CCC[C@]1(C)CCC(=O)[C@@H](COC(C)=O)[C@@H]2O 2356798034 OUJHZWGONRQLRT-VRVYDONGSA-N 422.518 2.938 0 1 HFAF O=C(CCCC1=NS(=O)(=O)c2ccccc2N1)N1CCN(c2ccccc2)CC1 4056493 GINIEOJDYMWIPG-UHFFFAOYSA-N 412.515 2.718 0 3 HFAF C[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)N[C@@H]3CCCC[C@@H]3C)cc2NC1=O 6893532 TZVKZIGQSJUKFM-KCQAQPDRSA-N 410.561 2.978 0 3 HFAF O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 13131208 ZRMHOMRKKWZJLZ-LJQANCHMSA-N 424.526 2.716 0 3 HFAF COc1cc(O)c([C@H](CCN2CCOCC2)c2ccc3c(c2)OCO3)c(OC)c1 13661487 KCIUACKPUBEVEC-QGZVFWFLSA-N 401.459 2.992 0 3 HFAF COC(=O)/C=C/c1cc(OC)c2c(c1)[C@@H](C(=O)OC)[C@H](c1ccc(O)c(OC)c1)O2 1646888 TUMXSJCAHHPAFR-ZLNADXECSA-N 414.410 2.986 0 1 HFAF Nc1ncnc2c1ncn2[C@@H]1CCC[C@H]1NC(=O)c1cccc(Br)c1 13743477 IWZOLTZAAFFUJB-CHWSQXEVSA-N 401.268 2.695 0 1 HFAF O[C@H](COc1cccc(CNCCc2c[nH]cn2)c1)CN1CCc2ccccc2C1 15070967 ODOLCZFLTFIDBU-QHCPKHFHSA-N 406.530 2.540 0 1 HFAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)NC(C)C)C[C@H]2C(=O)N3)cc1 25208208 IYKURKMZKXZJNP-FQEVSTJZSA-N 422.485 2.559 0 1 HFAF biogenic C[C@@H](O[C@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755979 LQWNYMDUNAIMSA-CDHQVMDDSA-N 411.454 2.516 0 1 HFAF CC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2 38798053 VHDMPVBNWOJNGA-IBGZPJMESA-N 414.477 2.994 0 1 HFAF CNC(=O)c1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 116253441 UMLXGVVBPHXNCX-XMMPIXPASA-N 412.449 2.772 0 1 HFAF NCCCCN(C[C@H]1CN(C(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21 149556860 JJZSEBXEANIJCP-GOTSBHOMSA-N 421.589 2.614 0 1 HFAF CO[C@@H]1O[C@H](c2ccc3c(c2O)OCO3)[C@H]2CO[C@H](c3ccc4c(c3O)OCO4)[C@@H]12 238734820 IWGPJLVPCLTIJF-GCDDROFPSA-N 416.382 2.603 0 1 HFAF CCOc1cc2oc(=O)c(-c3nc4c(O)ncnc4[nH]3)cc2cc1Br 586999705 HFFMCWOLVZLJBO-UHFFFAOYSA-N 403.192 2.993 0 1 HFAF CN1CCN(c2ccc3nc(C4=CCC(=O)N(Cc5ccc(F)cc5)N4)[nH]c3c2)CC1 587162443 BFILUGZAGIDROW-UHFFFAOYSA-N 420.492 2.732 0 1 HFAF COC(=O)CC[C@H](N)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587258732 BSZSOJACXDQYRM-ZDUSSCGKSA-N 422.894 2.970 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C1)O2 587393010 AUOJCJQLPJAXQB-HTAPYJJXSA-N 410.426 2.777 0 1 HFAF C[C@H]1CC[C@@H](Nc2nc(N3CCOCC3)nc(O)c2-c2ccc3ccccc3n2)CN1 1772570255 JLYCKPIRZUJTPA-DOTOQJQBSA-N 420.517 2.786 0 1 HFAF CC[C@H](NC(C)(C)CC(N)=O)c1ccc(OC)c(C(=O)c2ccc(N)nc2)c1F 1772596042 CJQALAXZMZGTQH-AWEZNQCLSA-N 402.470 2.737 0 1 HFAF CC[C@@H]1O[C@]2(C)[C@H](O)[C@]1(C)O[C@H](C=CC=CC=Cc1oc(=O)cc(OC)c1C)[C@H]2O 2356734846 ZPRKRBDMVCYLBR-MLRJYTPASA-N 418.486 2.529 0 1 HFAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N1CCOCC1 769708 NJINPHXWSPVELB-RBBKRZOGSA-N 409.486 2.712 0 1 HFAF O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCn3ccnc3)ccc1-2 13652909 QCWLOIVYNILCTC-UHFFFAOYSA-N 420.494 2.664 0 1 HFAF CC1=C(C(=O)O)[C@H](c2ccc(F)c(Br)c2)C2=C(CCS2(=O)=O)N1 26937686 PKFRJISEUHGODA-ZDUSSCGKSA-N 402.241 2.664 0 1 HFAF CCOC(=O)C1=C[C@H]2C(=O)c3cccnc3C(=O)[C@H]2C(c2ccc(N(C)C)cc2)=N1 27988235 UKKRFMICOLHJLG-SJLPKXTDSA-N 403.438 2.709 0 1 HFAF Cc1c(N2C(=O)C(Cl)=C(Nc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C 64447001 NCGPQCAAGFQZGH-UHFFFAOYSA-N 408.845 2.920 0 1 HFAF O=C(Cc1ccccc1)N1CCN(c2nc(Nc3nccs3)c3cccn3n2)CC1 66066347 VPADVEKHFFJWJK-UHFFFAOYSA-N 419.514 2.821 0 1 HFAF Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1 95874934 DQONZGXXCUBKLF-VABKMULXSA-N 414.571 2.846 0 1 HFAF COc1ccccc1CN1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)C3CCOCC3)C[C@@H]21 95893793 QDCNMSDOXYJOGJ-WMTXJRDZSA-N 422.525 2.797 0 1 HFAF CCC[C@H]1C(=O)c2nc(CCCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O 100034673 XEMFQUWAERJFSV-INIZCTEOSA-N 421.501 2.944 0 1 HFAF O=C(CN1CCN(Cc2ccccc2F)CC1)N[C@@H]1c2cn[nH]c2-c2sccc21 103300411 UCRBGZUVRRBNEM-IBGZPJMESA-N 411.506 2.614 0 1 HFAF C[C@]12CC[C@@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@@]12O 194817459 IBXGFVOYNLQTCB-HCELWIDZSA-N 418.530 2.756 0 1 HFAF CCCCS(=O)(=O)Nc1cc(-c2cnc3nc(N)nc(C)c3c2)cnc1OC 299828251 HTRHRBUTSJIGLR-UHFFFAOYSA-N 402.480 2.528 0 1 HFAF COc1cc(O)c(C(=O)OCc2ccc(F)cc2)c(/C=C/CN2C(=O)C=CC2=O)c1 299838909 RLHKSISLPJRVJB-NSCUHMNNSA-N 411.385 2.835 0 1 HFAF O=S(=O)(Cc1nc2c(Cl)ncnc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950566 GYJBHGSRQUWOSC-UHFFFAOYSA-N 406.899 2.939 0 1 HFAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc12 587039553 YSAWRNLNPROCHN-SECBINFHSA-N 419.488 2.557 0 1 HFAF O=C(c1ccc2nc(CNc3ccccc3Cl)[nH]c2c1)N1CCN(CCO)CC1 587061962 MGCNMNMIDDGLSS-UHFFFAOYSA-N 413.909 2.579 0 1 HFAF C[C@H](Oc1ccc(F)cc1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587169574 ZNNFZOJUORPOME-HNNXBMFYSA-N 412.465 2.592 0 1 HFAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587193431 ADCFUYKFTAOIMU-GOSISDBHSA-N 416.570 2.832 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2c(I)cccc21 587387398 RAVFJMRAWNNUHJ-QGZVFWFLSA-N 420.206 2.995 0 1 HFAF COc1cc2c3c(c1)OC1(C[C@H]4CN(C(=O)OC(C)(C)C)C[C@@H](C1)N4)[C@@H](C2)C3=O 587441873 UFAPKFZOCAPAHT-DGYXKMQYSA-N 400.475 2.553 0 1 HFAF CCN1CCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1 1857542045 QTCSSSCTITVYDH-UHFFFAOYSA-N 412.501 2.789 0 1 HFAF COC[C@H]1CCCN1C(=O)C1CCN(c2cnccc2-c2nnc(C)s2)CC1 1857579147 JJMZSVRWPOMFJO-MRXNPFEDSA-N 401.536 2.762 0 1 HFAF CC=C(C)C(=O)OC[C@@](O)(COC(C)=O)c1ccc(COC(=O)[C@@H](C)CC)cc1O 2356506051 ZTELBTFOOYVYJN-FPTDNZKUSA-N 422.474 2.742 0 1 HFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)CCc1ccccc1 61930156 NOXNUQUMBLIYFU-HXUWFJFHSA-N 420.918 2.769 0 3 HFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4053703 YANMBDZEPNMJMS-LMNJBCLMSA-N 407.470 2.572 0 1 HFAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccco2)C1 4545991 MWXJPWOYAHGKPL-QRVBRYPASA-N 400.475 2.529 0 1 HFAF O=C(NCc1ccccc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 4845942 VZJGNOPVKAXTPB-LILSUDLASA-N 402.494 2.945 0 1 HFAF Cc1ccc2ncn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)c(=O)c2c1 6522968 ZOCGDFQFVBOVMW-SPLOXXLWSA-N 411.412 2.724 0 1 HFAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cccc(C)c4c3=O)C[C@@H]21 13863034 HZFDWJNIIKVQER-QFBILLFUSA-N 405.498 2.669 0 1 HFAF CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(NC(C)=O)cc2)ccc1=O 25434805 BYCYIAONFWSXAQ-WBVHZDCISA-N 411.527 2.782 0 1 HFAF biogenic N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1Cl 28820823 UAQRDYHQSMSOAX-SECBINFHSA-N 423.773 2.531 0 1 HFAF Cc1cc(Nc2cc(N3CCC3)nc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)n2)[nH]n1 43153388 SPWVJJKODRLXIM-AWEZNQCLSA-N 415.498 2.850 0 1 HFAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3CCc3ccccc3)cc2N1 59203255 SGLPYYZGNOHNTK-XMMPIXPASA-N 400.434 2.909 0 1 HFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCC3)cc2OC[C@H](C)NC[C@H]1C 95679213 KEOHYABIBOQBRE-XFQAVAEZSA-N 417.550 2.909 0 1 HFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccncc1)O2 95703480 AKVWJNLHFWAHRF-BGKOIPRCSA-N 424.545 2.862 0 1 HFAF CCCNC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 95894470 JWYYYKBCBIPHLZ-KNKQGSTJSA-N 409.486 2.684 0 1 HFAF O=C(O)c1cn2c3c(oc4c(N5CCN(C6CC6)CC5)c(F)cc(c1=O)c42)CCC3 102195637 AZWZBCSCXMKTAF-UHFFFAOYSA-N 411.433 2.656 0 1 HFAF Cc1ccn(CC(=O)N2CCN(c3scnc3-c3nc4ccccc4[nH]3)CC2)n1 143638801 CUEGGPYIWILLKJ-UHFFFAOYSA-N 407.503 2.540 0 1 HFAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCCN1S(C)(=O)=O 205474210 DRTYSNLMZHQFMN-KPLVRAHFSA-N 420.575 2.647 0 1 HFAF N#Cc1cncc(-c2cccc([C@]3(C4CC4)N=C(N)N(C4CCOCC4)C3=O)c2)c1 218748578 QFQSWMQCIFSKCX-QHCPKHFHSA-N 401.470 2.561 0 1 HFAF COCCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2ncccc21 220214117 MRUKRVMCODNCQQ-OXJNMPFZSA-N 400.523 2.503 0 1 HFAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2c(F)cnc(Br)c2[nH]1 586950707 AZVJOYLELQFSOJ-UHFFFAOYSA-N 406.262 2.663 0 1 HFAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@]13N[C@@H](C)Cc1cc(Br)c(F)cc13)N2C 587771013 DUHXYXLABPXRGY-FOPBBXDFSA-N 411.315 2.973 0 1 HFAF Cc1cccc([C@@](C)(O)c2ncc(-n3ccc(NC(=O)c4cscn4)cc3=O)[nH]2)c1 653819593 FSQCSEDCASSWNM-OAQYLSRUSA-N 421.482 2.834 0 1 HFAF CC1=C([C@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)Cn2nnnc2N1C 962700720 KGXYOZCJOQJMGQ-VLIAUNLRSA-N 400.527 2.815 0 1 HFAF CNC(=O)COc1ccc([C@@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962728189 CPRRQDHGIFDWLR-YLJYHZDGSA-N 406.404 2.721 0 1 HFAF COCCCn1nccc1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963135108 DCFCUPPWDQFDLE-CABCVRRESA-N 422.507 2.712 0 1 HFAF COc1cc2c(cc1OC)[C@@]1(C=C(C)N(C)CC1=O)N(C(=O)c1ccccc1N)CC2 963142970 QMSWLGMIWYPQGO-XMMPIXPASA-N 421.497 2.598 0 1 HFAF CCCNC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]1C(=O)OC 1772630714 MXPNCXSLMQKGTP-AQNXPRMDSA-N 400.450 2.914 0 1 HFAF NCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccncc2)c1 1857537094 JBEOSVIHXBXYRI-UHFFFAOYSA-N 403.552 2.675 0 1 HFAF CCCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)[C@@H]2[C@H]1C=NN2C 1911572862 YMPGOMOXSWUINN-SMFPAAHISA-N 414.550 2.584 0 1 HFAF COc1ccc(-c2noc([C@@H]3C[C@H](O)CN3Cc3nc4ccccc4n3C)n2)cc1 2356848933 PJYGJVOSKKSQAF-KXBFYZLASA-N 405.458 2.940 0 1 HFAF Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)Nc4ccc(Cl)cc4)C3)sc2n1 6807180 UVJBOHXJAQFYLW-LBPRGKRZSA-N 403.895 2.968 0 1 HFAF Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)[C@H]4CCCO4)cc3C2)cc1 11843603 NFHNNPLXUOPCSY-HXUWFJFHSA-N 400.500 2.860 0 1 HFAF CCO[P@](=O)(O)c1ccc(-c2nc3c(N)ncnc3n2CCc2ccccc2)o1 40938764 QDGAHIBQMUNYHA-UHFFFAOYSA-N 413.374 2.758 0 1 HFAF O=C(c1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1 95894746 JXUIDYBNAPLZHZ-YCRNBWNJSA-N 420.465 2.531 0 1 HFAF O=C(O)CCCC1=CC[C@H]2[C@H](C[C@@H](O)[C@@H]2/C=C/[C@@H](O)COc2ccccc2)OC1 165581124 IFKMJGLNUCDECQ-OLLGJNDCSA-N 402.487 2.950 0 1 HFAF CCOP(=O)(OCC)[C@H](O)C1=C(N(C)C)C(=O)N(c2ccc(Cl)cc2)C1=O 169348852 RHDBVUMQQFMMQM-KRWDZBQOSA-N 416.798 2.613 0 1 HFAF O=C(O[C@@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 169352602 DYHUDZCDPDORKL-IBGZPJMESA-N 412.421 2.951 0 1 HFAF CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(F)nc4)cc23)CC[C@]1(C)C(N)=O 169710844 BIOAIMHCSYSKIB-OPAMFIHVSA-N 424.480 2.726 0 1 HFAF Cc1nnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4c(n3)CCC4)nn(C)c2=O)s1 221925620 VOJRMCMMRCOXNO-CABCVRRESA-N 424.530 2.619 0 1 HFAF CN([C@@H]1CCC2=C(C1)[C@H]1C=CC=C[C@H]1N2CC(=O)O)S(=O)(=O)c1ccc(F)cc1 253673165 DQHOYVVIVFHEBF-SZVBFZGTSA-N 418.490 2.764 0 1 HFAF N=C(N)NCC(=O)NCC1(CCc2ccccc2)CCN(Cc2ccccc2)CC1 299821043 ISCAWZRRKXBDFH-UHFFFAOYSA-N 407.562 2.501 0 1 HFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2nc(Br)c[nH]c-2n1 587204155 VIKNJDJKVGUVKF-JTQLQIEISA-N 420.223 2.509 0 1 HFAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587204673 QYKZIJOUHLWLAI-VIFPVBQESA-N 407.343 2.691 0 1 HFAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cccc(I)c2[nH]1 587256705 OIPQSILAHZHWGA-SNVBAGLBSA-N 401.248 2.769 0 1 HFAF CCOC(=O)C(=O)C[C@]1(c2cccc(OC)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443376 PVRHPMJQCKPFLU-UZUQRXQVSA-N 410.422 2.869 0 1 HFAF O=C1[C@H]2C[C@@H](CN2C(=O)c2ccc3c(c2)OCO3)Oc2ccccc2N1CC1CC1 2356745191 JHFPJPOWQQSRMN-FUHWJXTLSA-N 406.438 2.834 0 1 HFAF COc1cc(O)c([C@H](CC(=O)N2CCOCC2)c2ccc(N(C)C)cc2)c(OC)c1 13661353 WOIAZKBKOHORQQ-LJQANCHMSA-N 414.502 2.856 0 3 HFAF CCOC(=O)N1CCC(N2CCc3ccc(NC(=O)[C@@H]4CCCO4)cc3C2)CC1 12300199 CDEMULHOHPQBPF-FQEVSTJZSA-N 401.507 2.783 0 1 HFAF Cn1cc(C2=C(c3c4n(c5ccccc35)C[C@H](CN)C4)C(=O)NC2=O)c2ccccc21 13861103 NMGBFXCDTNEKFF-AWEZNQCLSA-N 410.477 2.831 0 1 HFAF C[C@H](c1ccccc1)N1C(=O)C[C@]2(C(=O)N(CC(=O)O)c3ccc(Cl)cc32)C1=O 14976618 KCCHKYLQIKGUPB-GTJPDFRWSA-N 412.829 2.529 0 1 HFAF Cc1nnc(CNC(=O)CCCN)n1-c1ccc(Cl)cc1C(=O)c1ccccc1 28765110 HYIWESLQPGAAHA-UHFFFAOYSA-N 411.893 2.815 0 1 HFAF COc1cc2nc(N3CCC(C(=O)N4CCCCCC4)CC3)nc(N)c2cc1OC 29223430 RTLIGEWXAFXTPF-UHFFFAOYSA-N 413.522 2.848 0 1 HFAF CCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O 40937331 BYLVQZNUHSLHFM-GDNBJRDFSA-N 417.259 2.954 0 1 HFAF COC(=O)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](C[C@@H]1C=C2OCOC2=CC1)C(=O)OC 58522976 QDUBPFJNGXKXDZ-OWCLPIDISA-N 416.426 2.718 0 1 HFAF CC(=O)N1CCN(c2ncc(C(=O)N(C)CC(C)C)c(-c3ccc(F)cc3)n2)CC1 82139292 RAMXPTPBNPBROJ-UHFFFAOYSA-N 413.497 2.679 0 1 HFAF C/C=C/c1ccc2c(c1)O[C@@H](CN(C)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95702206 YCIKGGMXARRCTQ-UENYPMNWSA-N 422.591 2.830 0 1 HFAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4cccc(OC)c4)C[C@@H]23)cc1 95795245 KDXZQGZMMYXGOI-BGUXCCRCSA-N 421.497 2.931 0 1 HFAF CN(C)CC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874850 XOEXXRKEOJLPAM-LSQMVHIFSA-N 407.558 2.666 0 1 HFAF OCC1CCN(c2nccnc2O[C@H]2CCN(c3ccc4ccccc4n3)C2)CC1 96168727 YGAKMINSYVWRSM-IBGZPJMESA-N 405.502 2.891 0 1 HFAF CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2NC1=O 96258727 NFKXWXGBYYQURZ-SFHVURJKSA-N 407.879 2.991 0 1 HFAF CN1CCC2=C[C@H](OC(=O)n3cccc3)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5 96908970 BKVBLNDMEYKMNE-VNTMZGSJSA-N 408.410 2.537 0 1 HFAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4cn(C)cn4)C[C@@H]2N3)cc1 100106119 GBXUWCGQPRBUAL-XVAYZXCPSA-N 408.527 2.524 0 1 HFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)[C@H](O)C[C@]12O 253632861 IBXGFVOYNLQTCB-MNFMQGEWSA-N 418.530 2.756 0 1 HFAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(SC(F)(F)F)cc2[nH]1 586938998 MIBYLGKCTKCCAS-QMMMGPOBSA-N 405.427 2.948 0 1 HFAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c[nH]c(=N)[nH]c-3n2)C[C@@H](C)O1 586969558 MILBALKERABGSE-TXEJJXNPSA-N 422.518 2.566 0 1 HFAF FC(F)c1c(-c2nc3cc(I)cnc3[nH]2)cnc2ncnn12 587128546 ORMIDFAEEINJHX-UHFFFAOYSA-N 413.129 2.605 0 1 HFAF C[C@H]1CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1 653685084 YNXQMEOOIAVACB-UBHSHLNASA-N 418.448 2.546 0 1 HFAF CS(=O)(=O)c1ccccc1[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962714310 OHMYVVYPZQXIBZ-GDBMZVCRSA-N 417.380 2.936 0 1 HFAF C=CC(=O)N1CC2(CNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1 1772602125 FZPIKWBBUHEASM-UHFFFAOYSA-N 415.453 2.590 0 1 HFAF CN(C(=O)c1ccc(Cc2c[nH]c3[nH]c(=N)nc(O)c23)cc1)c1ccccc1C(=O)O 1857550928 PVBGMRZWGXVLEL-UHFFFAOYSA-N 417.425 2.642 0 1 HFAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@H](NC(=O)C3CC3)[C@@H]2c2ccccc2)cc1 2356289407 VFIXXVALOLNGDB-IMSXRSKXSA-N 408.498 2.928 0 1 HFAF CC(=O)O[C@@H]1CCC(C)(C)[C@H](C(=O)O)[C@]12COC(=O)[C@@]13C[C@@H](CC[C@@H]12)[C@@H](C)C3=O 2356456681 NDVGKUAYWRDOLB-PUDFCWIXSA-N 406.475 2.604 0 1 HFAF COC(=O)C(C)=CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)C=Cc3ccccc3)[C@@H](C1)N2C 2356491132 DFGZBHQWARLLMF-VNTMZGSJSA-N 413.470 2.509 0 1 HFAF CC(C)(O)[C@H](O)C=C[C@](C)(O)[C@@H]1CC[C@@](C)(O)[C@@H](OC(=O)C=Cc2ccccc2)C1 2356634292 DRYXTBFDXUXKCP-PJPYIVHJSA-N 418.530 2.602 0 1 HFAF Cc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CCS(=O)(=O)CC1 199271013 AJEQYUXXJUXNRZ-KRWDZBQOSA-N 423.579 2.675 0 3 HFAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCO)cc1 4041404 HBOMAZHZYVJDQV-HKUYNNGSSA-N 405.857 2.745 0 1 HFAF COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)c1 4870075 DHBUZWRPXPCOIB-GZBFAFLISA-N 403.431 2.568 0 1 HFAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nc2ccccc2c(=O)[nH]1 16246184 HUYNGOOCWDAQQC-UHFFFAOYSA-N 410.433 2.919 0 1 HFAF O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)c(F)cc2F)CC1 53253669 AUQZROKGNYIFMG-UHFFFAOYSA-N 409.452 2.935 0 1 HFAF O=C1N=C(NCc2ccccc2)N/C1=C1/CCNC(=O)c2[nH]c(-c3ccccc3)cc21 82153800 GXWAXAUREDULKW-JZJYNLBNSA-N 411.465 2.802 0 1 HFAF CCOP(=O)(OCC)[C@H](O)Cn1cc(Cn2cnc3cc(C)c(C)cc32)nn1 103279843 LLJUBDQANUFWMN-SFHVURJKSA-N 407.411 2.877 0 1 HFAF CC(C)(C)OCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142880716 WMUHITDTZXIXDX-KRWDZBQOSA-N 400.475 2.576 0 1 HFAF Cc1ccc(C)c(C(=O)[C@@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1 169687182 VLKYCYREEVDMMP-NHCUHLMSSA-N 416.481 2.937 0 1 HFAF COc1ncc(-c2ccccc2Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cn1 169699874 GQMAGCBRTHJDHV-UHFFFAOYSA-N 418.457 2.528 0 1 HFAF C[C@@H]1CC[C@@H](Oc2cc(N(C)C)ccn2)CN1C(=O)c1ccccc1-n1nccn1 299851682 IFFOVKWHONLMNH-SJLPKXTDSA-N 406.490 2.800 0 1 HFAF CN(Cc1ccccc1Cl)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 473089067 KFKLKYLZCYXPEQ-WOSRLPQWSA-N 408.911 2.994 0 1 HFAF CCOc1ccc(C)nc1C(=O)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2 473179107 UJWKOTVZMODKQD-IHRRRGAJSA-N 421.423 2.877 0 1 HFAF COC(=O)C1=C2CCCN2C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587590184 RSFKKPAUGUJQSB-XXBNENTESA-N 421.405 2.546 0 1 HFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2cccnc2)N1 587851650 XPCYRLJVVYHXKE-PIGZYNQJSA-N 413.312 2.806 0 1 HFAF CCc1nc(-c2cnc(N)c(OC(F)F)c2)cc([C@@H]2[C@H]3CN([C@H]4CCOC4)C[C@H]32)n1 653681043 QTIPCEBKBHFQIU-WZFJYNIESA-N 417.460 2.719 0 1 HFAF O=C1N(c2ccccc2)CCC12CCN(S(=O)(=O)c1ccc3c(c1)OCO3)CC2 1857770433 ALXYJASUQNANTN-UHFFFAOYSA-N 414.483 2.623 0 1 HFAF CCCS(=O)(=O)N1CC[C@H](CC(=O)O)[C@@H](CC2=NCCc3cc(F)ccc32)C1 2356298968 NIBPDFLRCCGZLU-ZBFHGGJFSA-N 410.511 2.714 0 1 HFAF COc1cc([C@H]2Oc3c(cc(C=CC(=O)O)c(O)c3C)C[C@@H]2O)cc(OC)c1OC 2356515715 WYFGKJLNVXNNMM-YCRPNKLZSA-N 416.426 2.861 0 1 HFAF COC1=CC[C@H]([C@@H](C)C=C(C)C=CC=CC(=O)N[C@@H](C(N)=O)C(C)(C)C)OC1=O 2356535202 PUSUAJAHSRMNTN-FCEWJHQRSA-N 404.507 2.543 0 1 HFAF CC[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)N[C@H](CO)CC(C)C 2356830018 JDFVKBYBDZZWGP-QYZOEREBSA-N 410.580 2.637 0 1 HFAF CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccccc1)CCC3 6717802 VCUWZUBFYRWFSA-UHFFFAOYSA-N 420.465 2.872 0 1 HFAF CC(=O)OC[C@@H](Cc1ccc2c(c1)OCO2)[C@H](CO)Cc1ccc2c(c1)OCO2 14437692 ZSECDNBADLTTJC-ZWKOTPCHSA-N 400.427 2.717 0 1 HFAF endogenous,in-man O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCC[C@@H]1c1ccccc1 27427237 SXGPIUOPGHUNJL-PCCBWWKXSA-N 424.497 2.869 0 1 HFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc21)c1ccccc1 43527575 FYTRNYKTXLVSQS-NJDAHSKKSA-N 411.571 2.738 0 1 HFAF biogenic Nc1[nH]nc(NCc2ccc(S(N)(=O)=O)cc2)c1-c1nc2ccccc2s1 114398085 CLELEKIEBLSTKX-UHFFFAOYSA-N 400.489 2.528 0 1 HFAF CCCCCNC(=O)CCC(=O)N[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253634335 MNYAANKXGZXDQZ-KCFSYBEISA-N 408.539 2.936 0 1 HFAF CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)OCCO[N+](=O)[O-])CC1 254135254 YFWDZWDPWNKPNQ-GUDVDZBRSA-N 406.479 2.928 0 1 HFAF C[C@H](/C=C/C(=O)O)[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347553 BKTUKUOEJPIWKB-GQXQIKMCSA-N 400.358 2.991 0 1 HFAF COc1cccc(COc2ccc(NC(=O)c3ccncc3)cc2-n2cnnn2)c1 1857592415 FXEVUUDOPUGMEI-UHFFFAOYSA-N 402.414 2.897 0 1 HFAF O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccccc3F)s2)cc1 1857643680 VJDDUQVMHACBFE-UHFFFAOYSA-N 416.390 2.645 0 1 HFAF CN1C[C@@H](NC(=O)C(C)(C)C)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356511323 GMVHSYZDVMPDGT-YJBOKZPZSA-N 423.504 2.761 0 1 HFAF O=C(O)CCCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C=C[C@H](O)CCOc1ccccc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c1c(I)cc(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2 3826051 CMTZEWBUSASFDG-CYBMUJFWSA-N 420.678 2.777 0 1 HFAF CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1 6654373 OGXLIUPUVFNLJA-KKSFZXQISA-N 422.547 2.569 0 1 HFAF CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)NCC(C)C)CC3)ccc21 8609383 ZETINPJVBWHZNP-UHFFFAOYSA-N 406.552 2.723 0 1 HFAF CCN1CC[C@@]2(CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(CC)c4c3F)C2)C1 26378141 IRJFVBUFFFHKDU-OAQYLSRUSA-N 405.445 2.920 0 1 HFAF C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N12 26771982 MUODXDWXMZYTEY-SCLBCKFNSA-N 403.438 2.753 0 1 HFAF biogenic CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(C)(=O)=O 35078403 RJWBOLLTMJMYNV-UHFFFAOYSA-N 415.446 2.631 0 1 HFAF investigational O=c1n(Cc2nc(-c3ccccn3)cn2CCCCO)c2cnccc2n1C1CC1 95589892 LALLZSCZKPRXGT-UHFFFAOYSA-N 404.474 2.612 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95679865 MGHCISXFIZHWHF-XCGNWRKASA-N 417.550 2.861 0 1 HFAF O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866052 JYVWDYFMTQIIBZ-WPFOTENUSA-N 413.477 2.560 0 1 HFAF O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 169352603 DYHUDZCDPDORKL-LJQANCHMSA-N 412.421 2.951 0 1 HFAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 299877017 GPIZCMRDDXXRNZ-FRYIKTPZSA-N 420.550 2.983 0 1 HFAF CC1=C(c2ccc3nc(Cn4nc(C)c(Br)c4C)[nH]c3c2)NNC(=O)C1 586979237 UKIIYJRSPVIYPV-UHFFFAOYSA-N 415.295 2.943 0 1 HFAF COC(=O)c1cc(Br)c2[nH]c(-c3ccc(CC(=O)O)c(N)c3)nc2c1 587248962 COGAKXGOKFNHKP-UHFFFAOYSA-N 404.220 2.988 0 1 HFAF C[C@@H](NC(=O)Nc1cc2[nH]nc(OCCN3CCCC3=O)c2cn1)c1ccccc1 1772598876 KZIDYXHGXFSNFX-CQSZACIVSA-N 408.462 2.842 0 1 HFAF CN1[C@@H]2COC[C@H]1C[C@@H](NC(=O)c1cn(-c3cnn(C(F)F)c3)c3ccccc13)C2 1772620934 KKCAKHUUDWQJGI-QKDCVEJESA-N 415.444 2.814 0 1 HFAF CCOc1ccc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc1OCCCOC 1772630116 FKPUKFABDDSOQE-IIBYNOLFSA-N 406.523 2.541 0 1 HFAF COc1ccc(NC(=O)N2CCN(c3[nH]c(=N)nc4sncc34)[C@@H](C)C2)c(C)c1 1857763374 NWYCQFUVTVKTQH-LBPRGKRZSA-N 413.507 2.558 0 1 HFAF COc1ccc2nc(NC(=O)c3ccc(C(=O)N4CCN(C)CC4)cc3)sc2c1 1911571591 XPTPNOLAWYCTCK-UHFFFAOYSA-N 410.499 2.945 0 1 HFAF CNC(=O)[C@@H](c1ccccc1)N1CCC[C@@H]1C(=O)NCCc1c[nH]c2ccccc12 2356294902 SDNPWIAWXYDWFO-FGZHOGPDSA-N 404.514 2.778 0 1 HFAF CC(C)=C1NC[C@@H](C[C@]2(O)C(=O)Nc3ccccc32)n2c1nc1ccccc1c2=O 2356325405 ORLYCPMTZCIIJO-QKFKETGDSA-N 402.454 2.522 0 1 HFAF C[C@@H]1[C@@H]2[C@H](C[C@]34[C@H](C(C)(C)O)C[C@H](O)[C@]3(C)[C@H]24)[C@]23CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@]13C 2356849160 PTGRSEKFBBYBMB-SRLXGQKDSA-N 404.591 2.965 0 1 HFAF CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(NC(C)C)ncnc32)O1 61904441 XTMKPYVMAZWOLR-RBUKOAKNSA-N 424.505 2.609 0 3 HFAF Nc1ccccc1CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 788910 SOPDNZUJAWUVMS-FPOVZHCZSA-N 419.481 2.978 0 1 HFAF Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1 68267363 SPLGVDFEALBUOC-UHFFFAOYSA-N 400.442 2.833 0 1 HFAF Cc1ccc(F)cc1[C@H](CC(=O)O)NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1 95554856 RBEZSHHCHZQMGK-HNNXBMFYSA-N 401.369 2.698 0 1 HFAF Cc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3cncnc3)cc2)c1 100113863 ZSULXPBTJXVUFZ-KOUNCHBCSA-N 406.511 2.581 0 1 HFAF O=C(Cn1ncc2c3ccccc3nc-2c1O)N1CCN(Cc2ccccc2)CC1 103536109 XKIUQHUTUMFYNT-UHFFFAOYSA-N 401.470 2.586 0 1 HFAF CCN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1CC21CCC(OC)CC1 140726032 FEKUSSYESWNGIY-DNOPENIRSA-N 406.324 2.953 0 1 HFAF CS(=O)(=O)Nc1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1 142272358 OYFMCTJAJOQUMU-UHFFFAOYSA-N 416.488 2.595 0 1 HFAF NC(=O)c1ccc(N[C@H]2CNC[C@H]2c2cccc(C(F)(F)F)c2)c2cncnc12 143719525 SFFJZCPGYSFVNX-YOEHRIQHSA-N 401.392 2.915 0 1 HFAF Cn1cc(-c2cc(OC[C@H](O)CO)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144894287 CEAFWNBEZRZHCD-ZUOKHONESA-N 420.387 2.598 0 1 HFAF CC(C)CCS(=O)(=O)N1CC[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1 169011430 AEDGJZHEZKVHKW-OAHLLOKOSA-N 414.535 2.882 0 1 HFAF CCOC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3ccccc3)[nH]c2=O)cc1C 169326240 DHETVFMESHCYBL-UHFFFAOYSA-N 401.444 2.957 0 1 HFAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccc(F)cc3)CC1)[C@H]1C=C[C@H]2[C@H]2C[C@H]21 195398816 CVFRAPADPJHEKM-FHEJEKGWSA-N 423.532 2.781 0 1 HFAF COC(=O)/C(C)=C/C(=O)O[C@H]1C[C@H]2[C@H](OC(=O)/C=C/c3ccccc3)C[C@@H](C1)N2C 238771529 DFGZBHQWARLLMF-QAYISPQJSA-N 413.470 2.509 0 1 HFAF COC(=O)c1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1OC 587008172 ITBQNAHSPASLJU-UHFFFAOYSA-N 402.208 2.830 0 1 HFAF Cc1c(Br)cnc2[nH]c(CN(C)S(=O)(=O)c3ccc(F)cc3)nc12 587170079 NWGDKKINGFIPPF-UHFFFAOYSA-N 413.272 2.989 0 1 HFAF O=C(c1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587781664 XWTVACVJMSGMMM-QPJJXVBHSA-N 420.513 2.543 0 1 HFAF C[C@@]1(c2ccc(O)c(CCO)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962630421 FBLKHYHIKCATJS-DNQXCXABSA-N 406.482 2.837 0 1 HFAF O=C(c1nnc(N[C@@H]2CCNC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1 1772581187 NMJRSDJQJIMXHO-CQSZACIVSA-N 405.439 2.878 0 1 HFAF COc1nn(C)c2nc(C)nc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12 1772641884 FLYAIDBRVTXUQG-UHFFFAOYSA-N 402.263 2.788 0 1 HFAF NS(=O)(=O)c1cc(C(=O)NCCCO)c(SC2CCCCC2)cc1Cl 1857573442 JUVRPCRQYSAHSW-UHFFFAOYSA-N 406.957 2.524 0 1 HFAF Cn1nnc2ccc3c(NC4CN(c5cc(Cl)ncc5Cl)C4)ncnc3c21 1911578247 FSAFIWUHPWCKBX-UHFFFAOYSA-N 401.261 2.914 0 1 HFAF O=C(Nc1ccccc1F)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 5068138 KZDZLURDXAFPTL-AWEZNQCLSA-N 406.464 2.622 0 3 HFAF COc1ccc(CNC(=O)Cn2cnc3c(OCc4ccccc4)ncnc32)cc1 61947322 DWEWEHHMKSIUIA-UHFFFAOYSA-N 403.442 2.730 0 3 HFAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)CP(=O)(OCC)OCC 4547257 QLNMZEUZWPFGQK-DLBZAZTESA-N 420.487 2.955 0 1 HFAF COc1cc(O)c(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC 15271517 USWPTYUGAMOLAB-UHFFFAOYSA-N 404.371 2.914 0 1 HFAF biogenic CCOCCn1nc(CC)c2nc(N3CCC(N)CC3)nc(Nc3cc(C)ccn3)c21 35849095 LASVKJLQJACNOV-UHFFFAOYSA-N 424.553 2.800 0 1 HFAF C[C@@H](CC(=O)NC(=O)c1cn(-c2ccccc2)c(Cc2ccccc2)cc1=O)C(=O)O 59086162 NTTJVIQCCNYXRP-INIZCTEOSA-N 418.449 2.796 0 1 HFAF biogenic,in-vitro Cc1cccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c12 64527394 AXPMISUVMIROHN-GOSISDBHSA-N 409.921 2.810 0 1 HFAF NS(=O)(=O)c1ccc(NN2C(=O)CS[C@H]2c2ccc(C(F)(F)F)cc2)cc1 84672277 ILOGYBHIWAHFOT-HNNXBMFYSA-N 417.434 2.954 0 1 HFAF COc1ccc2cc3c(nc2c1)C[C@]12CCN(C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3 95562789 IXOGGFJZFUYZNZ-UBFVSLLYSA-N 402.494 2.977 0 1 HFAF CC(C)NC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1 95876967 RQSGWEWNBBBFJM-KZNAEPCWSA-N 410.356 2.792 0 1 HFAF OC[C@H]1O[C@@H](c2cc(Cc3cc4cccccc-4c3)ccc2Cl)[C@H](O)[C@@H](O)[C@@H]1O 96271996 HRPXJLWLTSRHQZ-ZQGJOIPISA-N 414.885 2.551 0 1 HFAF CCn1c(=O)/c(=C2\Sc3cccc(F)c3N2C)s/c1=C\c1cccc[n+]1CC 103247349 CROXGVFCIFMJIR-XUTLUUPISA-N 414.551 2.513 0 1 HFAF CC(=O)N1CCN(Cc2nc(-c3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)n[nH]2)CC1 164780932 PTQGUPWIDLAXNN-UHFFFAOYSA-N 419.464 2.818 0 1 HFAF CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cc(C(N)=O)ccc21 200708800 AZARZXPPTBHSKU-LLVKDONJSA-N 406.895 2.848 0 1 HFAF O=S(=O)(c1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1)N1CCOCC1 587079688 FVGJHBLCZDMCJP-SFHVURJKSA-N 419.890 2.913 0 1 HFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(Cl)ccnc3[nH]2)c1 587231196 MMTVQHQULRWNEE-UHFFFAOYSA-N 401.854 2.559 0 1 HFAF CS(=O)(=O)C[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606255 GQNMFYHKIBHJEH-GHTZIAJQSA-N 411.435 2.689 0 1 HFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(-[n+]3cc(=O)o[nH]3)cc2)N1 587752019 PQDLKLREQNNSAX-WYRIXSBYSA-O 419.274 2.944 0 1 HFAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCO[C@@H](C)C3)c2cn1)c1ccccc1 1772603055 SQKQPUZGNCUPII-KBXCAEBGSA-N 410.478 2.692 0 1 HFAF CN1C[C@H]2C[C@@H]1CN2c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)cn1 1857569464 DJTNWDPUBNJDLM-QZTJIDSGSA-N 410.485 2.540 0 1 HFAF O=C(O)[C@H](Cc1ccccc1)N[C@H](c1ccco1)c1nnnn1Cc1ccccc1 1857617933 QXAYKNVVOLNTPW-AZUAARDMSA-N 403.442 2.689 0 1 HFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(OC)c2)[C@H]1NC(C)=O 1857649660 OKRQXKYGFNZTAL-PWRODBHTSA-N 404.507 2.647 0 1 HFAF CCc1ncc(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)[nH]1 1857746200 PTSIBIAOENMBIV-ZMUHTPIZSA-N 402.454 2.928 0 1 HFAF COc1c(OCC=C(C)C[C@@H]2C=C(COC(C)=O)C(=O)O2)ccc2ccc(=O)oc12 2356438681 OPKDELWFTCAHOY-QGZVFWFLSA-N 414.410 2.932 0 1 HFAF CC=C1CN2[C@H](OC)C[C@@]34C(=Nc5cc(OC)c(OC)cc53)[C@H]2C[C@H]1[C@@H]4C(=O)OC 2356588661 ZQAAOVXXPGHCTN-GFZDSASXSA-N 412.486 2.844 0 1 HFAF CC(C)(CO)NC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 12124241 WVASVNLZDWMLID-UHFFFAOYSA-N 403.486 2.806 0 1 HFAF C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1cc(CNC(=O)c2ccncc2)c[nH]1 14962736 AWQLNADWVBCMHO-UNOMPAQXSA-N 416.441 2.713 0 1 HFAF C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1F 27423709 LTYHVZKKAHOLFU-RMLUDKJBSA-N 421.350 2.781 0 1 HFAF C[C@H](N)[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C1 28458126 YWNBVZDTKJSSKM-STQMWFEESA-N 411.433 2.707 0 1 HFAF O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CS[C@@H]2c3ccccc3C(=O)N12 43746369 RKDKEAOOWFFDMO-WAOWUJCRSA-N 421.478 2.550 0 1 HFAF biogenic CC(=O)N1CCN(c2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3ccco3)n2)CC1 82141861 SMSWAVFZCPNSJP-YJBOKZPZSA-N 411.506 2.714 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82198580 QIVMLVVYJCTSOP-JYWSFDCRSA-N 402.535 2.977 0 1 HFAF COc1ccc(NC(=O)O[C@H](c2ccc(OCCO)cc2)[C@@H](CCO)OC)cc1 95784056 YNRCMEXYKPWFMM-WOJBJXKFSA-N 405.447 2.754 0 1 HFAF CCOC(=O)C1=C[C@H]2C(=O)c3ncccc3C(=O)[C@@H]2C(c2ccc(N(C)C)cc2)=N1 100985944 UOTVBDXYTHODLV-AEFFLSMTSA-N 403.438 2.709 0 1 HFAF CC1=Nc2c(c(=O)n(C)c(=O)n2C)[C@@H](c2cccnc2)/C1=C(/O)OCc1ccccc1 101524920 IXMXNCMPGCUDDW-LSOGNMMWSA-N 418.453 2.703 0 1 HFAF CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc2)CC1 101574482 KLUXSYQUVHQEFJ-IZAXUBKRSA-N 403.523 2.777 0 1 HFAF CNc1nc(Nc2ccc(C(=O)N3[C@H]4CC[C@@H]3COC4)cc2OC)ncc1Cl 147718095 ZXKBTQODLDYOFN-BETUJISGSA-N 403.870 2.927 0 1 HFAF Cc1ccc(OC[C@@H](O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O)cc1 169317013 CLPPPZILJJDYFH-SFHVURJKSA-N 415.552 2.812 0 1 HFAF COc1cc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O 169688383 AENWJMFMEAIEOW-WOJBJXKFSA-N 402.406 2.952 0 1 HFAF CC(=O)N1CCC[C@H](OCc2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)C1 221409416 UVBHJDGXKUZFBR-FQEVSTJZSA-N 409.490 2.502 0 1 HFAF N[C@H]1CC[C@H](Nc2ccc3ncc(-c4cnc(NCc5ccccn5)nc4)n3n2)CC1 299849597 NHKNQDIFOUTKON-QAQDUYKDSA-N 415.505 2.875 0 1 HFAF CCS(=O)(=O)c1ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1 586923100 YMNALFHIMKCOHZ-UHFFFAOYSA-N 418.540 2.862 0 1 HFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(N(C)CC(=O)O)nc2)N1 587741668 OINUEFRLYNACSW-XXFAHNHDSA-N 409.259 2.523 0 1 HFAF CCOC(=O)C1=CN(C)C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587769473 BEFYQGLURNGXOU-MLCYQJTMSA-N 411.271 2.627 0 1 HFAF O=C(c1nc2ccccn2c1CN1CCC(c2ccncc2)CC1)N1CCOCC1 12209197 WXOBRAHTKDXIPO-UHFFFAOYSA-N 405.502 2.581 0 1 HFAF COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccccc2F)CCO1 27713346 YGDQXRMEVPFSTR-AWEZNQCLSA-N 407.873 2.701 0 1 HFAF COC(=O)[C@H](C)NC(=O)[C@@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1 28473154 ULXBZEGBZCDGAW-SBUREZEXSA-N 410.470 2.688 0 1 HFAF O=S1(=O)CCC[C@H]2Nc3ccnn3[C@H](c3ccc(F)c(Br)c3)[C@H]21 29309775 LDODHLJYKDEZAM-YUELXQCFSA-N 400.273 2.745 0 1 HFAF CN1CC(=O)Nc2ncc(/C=C/C(=O)N(C)Cc3cc4ccccc4n3C)cc2C1 38907800 BRQBYSQEABLADC-CMDGGOBGSA-N 403.486 2.629 0 1 HFAF COc1ccc(-n2nc3c(NC(=O)c4ccncc4)nc4ccccc4n3c2=O)cc1 40425066 OTBVDTOGBXZBSN-UHFFFAOYSA-N 412.409 2.689 0 1 HFAF COc1nccc2c1C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2 49067745 INARGIQAACJYMF-UHFFFAOYSA-N 406.442 2.915 0 1 HFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCC3)ccc2OC[C@H](C)NC[C@H]1C 95679201 OGRDIUCTTXYZOC-VWKPWSFCSA-N 417.550 2.909 0 1 HFAF NS(=O)(=O)c1cc(F)c(F)cc1NS(=O)(=O)c1cccc(Cl)c1Cl 149330354 VJFLFBSXBAGBAO-UHFFFAOYSA-N 417.242 2.720 0 1 HFAF Cc1cc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)nc(C(C)C)n1 167143280 WGOSPVQVSGCNBS-HDICACEKSA-N 417.517 2.698 0 1 HFAF C[C@H]1COCCN1c1nc(-c2cnn(C)c2)nc2nc(-c3cccc(CO)c3)ccc12 168750414 XNIBTZJXDGWWMJ-HNNXBMFYSA-N 416.485 2.810 0 1 HFAF CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(-c3cc(F)cc(F)c3)no2)CC1 261178298 VKKMHMIHMZHVTK-FUKZOUPISA-N 400.451 2.925 0 1 HFAF NS(=O)(=O)c1cccc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c12 587044098 ZERJJIVJGFOMKU-GFCCVEGCSA-N 408.892 2.519 0 1 HFAF COC(=O)c1ccc(-n2cccc2[C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963488889 GRPKMFDSIVCRJP-GHTZIAJQSA-N 406.438 2.966 0 1 HFAF COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CC[C@@H](C(=O)O)C4)c1 1857604551 ZSENWGJYPCTXDA-CYBMUJFWSA-N 414.483 2.907 0 1 HFAF O=C(O)C[C@@H](c1ccc(Br)cc1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1857635035 MIZYHQLGJPOLIR-AWEZNQCLSA-N 418.199 2.959 0 1 HFAF CC1(C)O[C@H]2O[C@H](CNC(=O)c3ccccc3)[C@H](OC(=O)/C=C/c3ccccc3)[C@H]2O1 2178317139 JGUZBIRAZLIGMS-FABFGQKRSA-N 423.465 2.918 0 1 HFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCC3)[C@H](O)[C@H]2[C@@H]1C 2356321986 LJXAILDTKAXIEE-XYFVRYIISA-N 408.583 2.590 0 1 HFAF COc1ccccc1CN1CCC[C@H]1c1nc(C2=CN[C](N3CCOCC3)C=C2)no1 2356875814 TURKGAKNSNSHHM-IBGZPJMESA-N 422.509 2.737 0 1 HFAF CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1N 3817107 CRDOISUXUSUFLL-BDJLRTHQSA-N 403.454 2.746 0 1 HFAF C[C@H](C(=O)O)N(Cc1ccccc1Cl)C(=O)NS(=O)(=O)c1ccc(F)cc1 10450402 CNJNHNFUHQQPCI-LLVKDONJSA-N 414.842 2.853 0 1 HFAF COC(=O)[C@@H]1CCCCN1C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 11841249 HKYZZQFBRVKDIM-UWJYYQICSA-N 406.910 2.866 0 1 HFAF NC(=O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21 13601400 UYNVJAQVDLEAOX-CQSZACIVSA-N 405.223 2.730 0 1 HFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc21)c1cccs1 43527573 OKBJCVAHQCERCU-GUDVDZBRSA-N 417.600 2.800 0 1 HFAF biogenic CNc1nc(NC)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 59256678 NISUNIYWKLJOMA-UHFFFAOYSA-N 423.443 2.507 0 1 HFAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82213138 RSYMPSJWQROMIJ-GBKOMQOMSA-N 406.567 2.939 0 1 HFAF Cc1ccc(CN2CC(=O)N3[C@H](C2)[C@H](c2ccc(Br)cc2)[C@@H]3CO)cc1 95866929 DVENCZWMURGYSR-DYXWJJEUSA-N 415.331 2.929 0 1 HFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1C(=O)O[C@H](C)C(=O)c1ccccc1 101885918 NBLNBGWFTPQTBZ-UATXZWOKSA-N 401.415 2.755 0 1 HFAF Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc4c(c3)CCO4)c2)c2cncnc21 169707740 PBGJXLWVMSVTJN-UHFFFAOYSA-N 413.437 2.710 0 1 HFAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1 195115557 WMRSRBAGXHRVKS-YKCBXCCJSA-N 415.921 2.591 0 1 HFAF CNS(=O)(=O)c1ccc(N(C)CC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1 199022399 HKDUOAVEZWIVFG-UHFFFAOYSA-N 414.413 2.608 0 1 HFAF COc1cc(Cl)ccc1OC1CCN(S(=O)(=O)c2c(C)nn(C)c2C)CC1 207299212 CSSWRQHXWZZJPC-UHFFFAOYSA-N 413.927 2.931 0 1 HFAF Cc1ccc(N2CCN(C[C@H](O)COc3cc(=O)oc4ccccc34)CC2)c(C)c1 299837549 RGEKHBODRSCGNZ-IBGZPJMESA-N 408.498 2.972 0 1 HFAF Cn1nc(-c2nc3ccc(F)c(F)c3[nH]2)c(I)c1C(=O)O 587179821 GWEFCYKZNXUJAY-UHFFFAOYSA-N 404.114 2.544 0 1 HFAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587260349 VSMXUIWIKBPADN-AWEZNQCLSA-N 409.446 2.600 0 1 HFAF CCCS(=O)(=O)N1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587606037 FXOCSPAIBSWDLL-GOSISDBHSA-N 417.483 2.928 0 1 HFAF Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4cccnc4)c3n2)cn1 653716278 NOVWLPOJFLDBJG-UHFFFAOYSA-N 400.446 2.644 0 1 HFAF NC(=O)[C@@H]1CCC[C@H](NC(=O)c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)C1 1772621223 YHXJCWHBOFFPTH-OCCSQVGLSA-N 402.458 2.880 0 1 HFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccc2)C[C@@H]1c1cccs1 1772642516 ATZFTTMGAVDZKL-GOSISDBHSA-N 404.557 2.963 0 1 HFAF CC(C)(C(=O)N=c1cco[nH]1)n1cc(-c2ccc(OCCN3CCCC3)cc2)cn1 1857604690 XQAJEPHSLQTWEI-UHFFFAOYSA-N 409.490 2.808 0 1 HFAF O=C(N[C@H](CO)Cc1ccccc1)/C(=C\c1ccc(O)cc1)NC(=O)c1ccccc1 1857628909 GHNXHMOSHYVFKG-UYSKRRQASA-N 416.477 2.883 0 1 HFAF COc1ccc2c3c4n(c(=O)c2c1OC)[C]1C=CC(OCC(=O)O)=CC1=C4C=CN3 2356811239 PLPHTKSZPSZCGX-UHFFFAOYSA-N 405.386 2.660 0 1 HFAF CC1=C[C@]2(C)C[C@H](C)C[C@H](C)[C@@H]2[C@H](C(=O)[C@@H]2C(=O)N3CC[C@@H]4C(=O)O[C@@H]2[C@@]43O)[C@@H]1C 2356829714 JBKBXMQKJLCRKG-XABJCVNWSA-N 415.530 2.549 0 1 HFAF Cc1ccc(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1 5068286 HJXSWAOYRDGICA-INIZCTEOSA-N 416.528 2.816 0 3 HFAF COc1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)NCc2ccccn2)c(OC)c1 876961 LEZRGZQBGYDUTI-YQMDMEMYSA-N 407.470 2.792 0 1 HFAF CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)nc(C)n3C2CCCC2)CC1 6751437 NIIJNKHBTIUMOT-UHFFFAOYSA-N 404.536 2.607 0 1 HFAF O=S1(=O)CCC[C@@H]2Nc3ccnn3[C@H](c3ccc(F)c(Br)c3)[C@H]21 58482357 LDODHLJYKDEZAM-CFVMTHIKSA-N 400.273 2.745 0 1 HFAF NCCCCCCN1C(=O)N(CC(=O)O)C(=O)C1(c1ccccc1)c1ccccc1 73156924 IAGIIVWHJRVIDH-UHFFFAOYSA-N 409.486 2.798 0 1 HFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95903989 WRAKJSABWJIGSR-KSZLIROESA-N 409.914 2.676 0 1 HFAF O=Cc1ccc(OCc2cn(CCN3C(=O)C(=O)c4cc(Cl)ccc43)nn2)cc1 103265203 MNJBZBTUQVHSKA-UHFFFAOYSA-N 410.817 2.553 0 1 HFAF Cc1cnc(C)c(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccn4)C[C@H]3C2)n1 116823131 LKTVZHOJOQJNPL-CALCHBBNSA-N 418.476 2.898 0 1 HFAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2ccccc2)c2ccccc21 200834171 OOLDLPKSUTZRKA-BEFAXECRSA-N 423.448 2.829 0 1 HFAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(N)=O)cc2[nH]1 586937122 KPAPXPHIVFXICW-INIZCTEOSA-N 406.895 2.991 0 1 HFAF Brc1cnc2[nH]c(-c3nccnc3I)nc2c1 587186710 PRYUAZCPOPINPM-UHFFFAOYSA-N 401.993 2.782 0 1 HFAF O=C(N[C@H](Cc1nc2cncc(Br)c2[nH]1)C(=O)O)OCc1ccccc1 587202814 LPHGJKWJMMBHAS-GFCCVEGCSA-N 419.235 2.643 0 1 HFAF COc1ccc(OCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1 653721921 IXEGDCRVRVYXCI-UHFFFAOYSA-N 424.501 2.941 0 1 HFAF O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCc1ccc(Cl)cc1 4876233 XIBFUUHDVQTXOG-UHFFFAOYSA-N 411.889 2.520 0 3 HFAF O=C(NC1CCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12 2464754 JRDAXINPUSPPQE-UHFFFAOYSA-N 417.531 2.765 0 1 HFAF CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)CCCc1ccccc1 13833716 WOQJETIRUBNJQZ-OALUTQOASA-N 418.534 2.567 0 1 HFAF CCOC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28099333 CRJFLDOVUNGDIV-UHFFFAOYSA-N 422.551 2.549 0 1 HFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)[C@H](CC(C)=O)c2cc3ccccc3nc2-1 29399723 CKGPALBGEKHJAU-JPYJTQIMSA-N 404.422 2.600 0 1 HFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82196625 FZAHLVITMSXPCN-VOXQPKPGSA-N 400.519 2.559 0 1 HFAF Cc1nc2ccccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(O)cc2s1 103246350 FPCNCCGOTGUFBS-UHFFFAOYSA-N 411.468 2.975 0 1 HFAF Cc1nc(NC(=O)N2C[C@@H](F)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C)n1 143469526 FEEWUGGEKUTKIB-JQWIXIFHSA-N 406.487 2.636 0 1 HFAF O=C(NCCCN1CCCC1=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 167881456 PZPAAWXBAOMAKR-UHFFFAOYSA-N 406.486 2.977 0 1 HFAF CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1F 169290011 QDUKTTRIWBBFKU-IGRVGLKISA-N 420.481 2.543 0 1 HFAF CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(CO)cc4)cc23)CC[C@]1(C)N 169710833 PZGWIJSAMUTVLT-XXBNENTESA-N 407.518 2.910 0 1 HFAF CCC(=O)N1c2c(ccc(OC)c2O)[C@]23CCN4CCC[C@](CCO)(CC[C@@H]12)[C@@H]43 238740954 UKSQKNZNRRVVPW-ULLYJBBUSA-N 400.519 2.795 0 1 HFAF COC(=O)c1ccnc2[nH]c([C@@H](N)c3cc(OC)c(OC)cc3Br)nc12 586977164 YOESFNMTEPPSJX-ZDUSSCGKSA-N 421.251 2.572 0 1 HFAF Cc1c(I)cnn1[C@H](C)c1nc2c(S)nc(S)nc2[nH]1 587183327 XIMTZBKWDVAFLQ-RXMQYKEDSA-N 418.289 2.649 0 1 HFAF COc1cc2c(cc1OC)[C@H](c1cn(C)nc1O)N(C(=O)c1ccccc1N)CC2 963159017 OTUQPXLIUREETA-HXUWFJFHSA-N 408.458 2.513 0 1 HFAF C=CC(=O)NC[C@H]1CNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn2C1 1772641626 ZXNOOWFWHQNMAY-HNNXBMFYSA-N 417.469 2.785 0 1 HFAF COc1ccc(NC(=O)N2C[C@H](C)N(c3[nH]c(=N)nc4scnc34)[C@H](C)C2)cc1 1857639490 IAORSXVLRCZRKR-TXEJJXNPSA-N 413.507 2.639 0 1 HFAF CO[C@@H]1C[C@@H]2C(C)(C)CC[C@H](OC(=O)[C@@H](NC(C)=O)C(C)C)[C@]2(C)C2=C1C(=O)OC2 2356438606 LXAPSVSKXGPKKY-WKUNYAQLSA-N 421.534 2.774 0 1 HFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)Cc1cccc2ccccc12 61930825 QWWBWPRKIFQNDM-QHCPKHFHSA-N 422.506 2.878 0 3 HFAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCO)cc1 4041301 XVVXIVRHFLDLIW-MJGOQNOKSA-N 405.857 2.745 0 1 HFAF O=C(Nc1ccccc1Cl)c1nc(O)c2nnn(Cc3ccc4c(c3)OCO4)c2n1 9546420 UDNIFOXJUJWBFP-UHFFFAOYSA-N 424.804 2.610 0 1 HFAF O=C(N[C@@H]1Cc2ccccc2N(CCCO)C1=O)c1cc2cc(Cl)sc2[nH]1 28818320 MPSSPROHBINMSR-CQSZACIVSA-N 403.891 2.953 0 1 HFAF O=c1[nH]c2cnc(-n3cnc4ccccc43)nc2n1[C@@H]1CCOc2c(F)cccc21 36472689 HADOQYZZUATJAT-MRXNPFEDSA-N 402.389 2.970 0 1 HFAF CC(C)CNc1c(C(=O)N2CCN(C)CC2)c2nnc(C(C)C)n2c2ncccc12 45321625 YKEXVPHCQZXBOO-UHFFFAOYSA-N 409.538 2.856 0 1 HFAF NCCS(=O)(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1cccc(O)c1 45349626 HXGBCGAQILBVFM-LJQANCHMSA-N 405.907 2.763 0 1 HFAF O=c1oc2cc3ncnc(Nc4ccc(O)cc4)c3cc2n1CCCN1CCOCC1 84710299 WURVTBFYASPVSF-UHFFFAOYSA-N 421.457 2.709 0 1 HFAF CCOc1cnc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc12 103195661 UFZDTKZXYFRRCF-UHFFFAOYSA-N 418.262 2.639 0 1 HFAF Cc1cnc(-c2cc(N3CCN(CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1 146808244 DUMBVELFJSORAH-UHFFFAOYSA-N 408.955 2.580 0 1 HFAF COC(=O)c1cc(Br)cnc1N1CCC(O[C@H]2CCCC[C@@H]2O)CC1 169340036 NIZKQHAEPJMOEH-HOTGVXAUSA-N 413.312 2.920 0 1 HFAF COc1cc(=O)oc(/C=C/C=C/C=C/[C@](C)(O)[C@@H]2O[C@@]3(C)[C@@H](C)O[C@]2(C)[C@@H]3O)c1C 238758035 RCRXLARTQDULRN-KBMXKRJCSA-N 418.486 2.529 0 1 HFAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(N)ccnc2[nH]1 586935485 IEUXKUAVPLWTOL-AWEZNQCLSA-N 405.549 2.930 0 1 HFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(C(=O)OC)cc2[nH]1 586965660 UNMQVFYYFFVGET-UHFFFAOYSA-N 411.491 2.806 0 1 HFAF C[C@]1(COC(=O)c2ccccc2N)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962660440 HLRVCFXPGLZRGQ-BJKOFHAPSA-N 419.481 2.988 0 1 HFAF CCN1C[C@H](C(=O)O)[C@@]2(NCCc3cc4cccc(OC)c4nc32)c2ccc(C)nc21 963055634 KDOCQLKHUDOWCN-KOSHJBKYSA-N 418.497 2.877 0 1 HFAF CC(=O)O[C@H]1[C@H]2O[C@@]3(C)O[C@]4(CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]24)[C@@]2(O)CC[C@H]3[C@]12C 2356675467 WVXKTYUJHDPTKZ-KEQDXQIGSA-N 406.519 2.540 0 1 HFAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1C3=C[C@H](O)[C@@H](c4ccc(=O)oc4)[C@@]3(C)C[C@H](O)[C@@H]12 2356762741 QWIZXLUOMFHCEL-DJDUXOOMSA-N 400.515 2.989 0 1 HFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 4051820 NNTPKKOWFZHDBD-ZNLUXHQJSA-N 407.470 2.524 0 1 HFAF COc1cc(C[C@@H]2C(=O)OC[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1O 14437794 PXGBYNPVEFKJGA-CABCVRRESA-N 416.426 2.721 0 1 HFAF biogenic,in-vitro COc1c(-c2ccc3c(c2)OCO3)oc2c(OC)c3c(c(OC)c2c1=O)OCO3 15271817 QIQROODGFFUJKS-UHFFFAOYSA-N 400.339 2.943 0 1 HFAF biogenic CO[C@@H]1CC[C@]2(C)OC[C@H](C)[C@H]3C[C@@H](C)[C@@H](OC(C)=O)[C@@H]4[C@H]3[C@@H]2O[C@@H]4C[C@@]1(C)O 42889591 SHHCCZSDXWGINH-ZFHJCNQZSA-N 410.551 2.949 0 1 HFAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C 53298181 LBKSCCKSZTUSFX-HSZRJFAPSA-N 406.438 2.787 0 1 HFAF CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1F 100756452 QDUKTTRIWBBFKU-VHLYCPAKSA-N 420.481 2.543 0 1 HFAF CCNC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1 103202956 HRPFUNZPKWWWBM-OAHLLOKOSA-N 400.482 2.903 0 1 HFAF Cn1cnc2cc(-c3ccc(C4CCNCC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O 115625353 RDYSXXNRLHHDLE-GOSISDBHSA-N 405.502 2.663 0 1 HFAF COc1ccccc1CN1C(=O)c2ccccc2[C@@]1(O)c1ccc2c(c1)NC(=O)CO2 116253605 OGZILHKYGPBSCN-DEOSSOPVSA-N 416.433 2.876 0 1 HFAF CCOC(=O)N[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 145739425 HUMWJVYQPDVTEX-GOSISDBHSA-N 418.501 2.953 0 1 HFAF COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C=O)cc1 299825068 VONOIJANCIBCCU-UHFFFAOYSA-N 414.468 2.618 0 1 HFAF O=c1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587053223 BMHDGGVHBZUBKD-UHFFFAOYSA-N 404.213 2.948 0 1 HFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)Nc2c(I)cccc21 587387396 RAVFJMRAWNNUHJ-KRWDZBQOSA-N 420.206 2.995 0 1 HFAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438212 NNLBTWKKRMDOJH-JVJLVOBOSA-N 417.458 2.754 0 1 HFAF CCOC(=O)[C@]1(c2cnc(OC)nc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588233 PXNUCFFQHJZVMJ-VGOFRKELSA-N 422.393 2.611 0 1 HFAF COC(=O)CC[C@H](C(=O)OC)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594228 NIRXVRBQJDJEEP-JVJLVOBOSA-N 414.410 2.855 0 1 HFAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccccc3CC(=O)OC)[nH]c2c1 587783456 RTRRLTSHVIWBQT-UHFFFAOYSA-N 401.488 2.976 0 1 HFAF COC(=O)c1ccc(-n2c(O)cc(CSC(C)=O)c2O)c(O[C@@H]2CCOC2)c1 587926801 ORNRHSXQQJMYQC-CQSZACIVSA-N 407.444 2.623 0 1 HFAF O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cc(=O)c(O)c[nH]1)OCc1ccccc1 653840698 MNKUBDFRBLXMFB-IBGZPJMESA-N 422.437 2.661 0 1 HFAF Oc1nc(N2CCOCC2)nc(NCCc2ncc[nH]2)c1-c1nc2ccccc2s1 1772599057 HGPZCIGRVDOGJU-UHFFFAOYSA-N 423.502 2.673 0 1 HFAF CN(C)S(=O)(=O)c1ccc(CCCC(=O)N2CCN(c3ccccc3)CC2)cc1 1857561774 JRWCIUHCCYHCTF-UHFFFAOYSA-N 415.559 2.608 0 1 HFAF COc1ccc(CCNC(=O)C(=O)Nc2ccc(C(=O)c3ccc(O)cc3)cc2)cc1 1857764665 OFJOTMKHPWITMC-UHFFFAOYSA-N 418.449 2.929 0 1 HFAF CC[C@@H]1C=CC(=O)O[C@@H]1C=C[C@](C)(O)[C@H](O)C[C@H](O)C=CC=C[C@H]1CCC[C@H](O)C1 2356325425 XNMHAPGNSVZRGY-JGMIXHPWSA-N 420.546 2.577 0 1 HFAF CN1CCN(C(=O)C2=C[C@@H](c3ccccc3)C[C@@H](OCc3ccc(CO)cc3)O2)CC1 13656931 HVEGYZCXDRDCOO-VWNXMTODSA-N 422.525 2.884 0 3 HFAF