smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOCc1nc(C)cc(NNC(=O)C(=O)Nc2cccc(-c3nnc(C)n3C)c2)n1 1875350796 AOTKDOBYQSRWCL-UHFFFAOYSA-N 424.465 1.507 50 50 HDGA CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(O)cc1C 340880328 WBTUHPYDEJNUPJ-BPKVKKHESA-N 401.444 1.231 50 50 HDGA COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NNc1ccn(C)n1 225700819 CNWRNLKXOKGVAA-UHFFFAOYSA-N 407.496 1.750 50 50 HDGA O=C(N/N=C/c1ccccc1Cl)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4209970 ZQFSDVPAHSLQFJ-LPYMAVHISA-N 414.849 1.901 50 50 HDGA CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(O)cc1C 340880426 WBTUHPYDEJNUPJ-WFSQQTBHSA-N 401.444 1.231 50 50 HDGA O=C(CCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1)N/N=C/c1cccc([N+](=O)[O-])c1 1885383 AETPYYRISBLCBQ-AYKLPDECSA-N 412.362 1.884 50 50 HDGA O=C(CCl)NCCNC(=O)[C@H]1CCCN(C(=O)C[C@@H]2CCc3ccccc32)C1 1875386229 LJKQIUULDDUWKB-IRXDYDNUSA-N 405.926 1.816 50 50 HDGA C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCSSCCC(=O)O 1875388686 LWOMMLONUQZFSG-JTQLQIEISA-N 401.466 1.685 50 50 HDGA CCOC(=O)CN1C(=O)/C(=N\NC(=O)Cc2ccc(O)c(OC)c2)c2ccccc21 6871854 UAFDRZMYTWYYGZ-ATJXCDBQSA-N 411.414 1.374 50 50 HDGA CC(C)c1ccc([C@H](CNC(=O)[C@@H]2CCN(C)S2(=O)=O)NC(=O)CCl)cc1 1875385920 FMUIRQIXZXJLPV-HOTGVXAUSA-N 415.943 1.356 50 50 HDGA O=C(CCl)NCc1ccc(CNC(=O)[C@@]2(C3CCCC3)CCNC2=O)c(F)c1 1875386226 LIYGBFUDAYOZQY-HXUWFJFHSA-N 409.889 1.993 50 50 HDGA O=C(O)COc1ccc(/C=N/NC(=O)Cn2nnc(-c3ccccc3Cl)n2)cc1 1189415 XHAMSGLNDVHYRQ-AWQFTUOYSA-N 414.809 1.607 50 50 HDGA C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=N/NC(=O)c2ccccc2O)C[C@H](C)O1 4738086 XYGLSQVVBOPISI-VXWPIWARSA-N 421.457 1.778 50 50 HDGA COC(=O)c1ccccc1NC(=O)NNC(=O)[C@H](C)n1cc([N+](=O)[O-])c(OC)n1 12380721 DGAYIVDOEFHFQX-VIFPVBQESA-N 406.355 1.000 50 50 HDGA Cc1ccc2c(c1)CC[C@@H](C(=O)N1CCC[C@@H](C(=O)NCCNC(=O)CCl)C1)O2 1875386609 VOYFYQKQLCOQKJ-AEFFLSMTSA-N 421.925 1.398 50 50 HDGA CC(C)(C)NS(=O)(=O)c1cccc(C(=O)NN=c2nc(-c3cccnc3)[nH]o2)c1 1875254234 WZUXHXQEVITPEA-UHFFFAOYSA-N 416.463 1.387 50 50 HDGA COc1nn([C@@H](C)C(=O)NNC(=S)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-] 2852769 PBRCNPODPYVAIK-VIFPVBQESA-N 412.859 1.710 50 50 HDGA C[C@]12S/C(=N/[C@@H]3CCS(=O)(=O)C3)S[C@H]1CS(=O)(=O)[C@H]2Br 137965820 QVZDWBIUSADKMV-QYUGEWADSA-N 420.397 1.286 50 50 HDGA CN(C)c1ccc(/C=N/NC(=O)COCC(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 3086010 GUUPBYIBCRCKJK-RNIAWFEPSA-N 424.505 1.436 50 50 HDGA C/C(CN1C(=O)c2ccccc2C1=O)=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 12342880 ZTBBLIRFYRDZJR-GRSHGNNSSA-N 411.330 1.905 50 50 HDGA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 245255619 JGDVFKPDACVJQU-OUAUKWLOSA-N 400.950 1.153 50 50 HDGA CCOC(=O)c1ccc(NC(=S)NNC(=O)COc2ccc3c(c2)OCO3)cc1 17091032 KDYZTBSIVSDZLY-UHFFFAOYSA-N 417.443 1.989 50 50 HDGA CNS(=O)(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1cc(S(=O)(=O)NC)ccc1-2 2392009 CWBUUAAEYWTQAE-UHFFFAOYSA-N 414.468 1.332 50 50 HDGA CCCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(N)cc2)c(O)c2ccccc21 100690269 SVRKARNQFIMWRV-UHFFFAOYSA-N 416.459 1.323 50 50 HDGA CCOC(=O)[C@@H]1C(=O)NC(SCC(N)=O)=C(C#N)[C@H]1c1ccccc1OCC 2310500 WBLNACKCVLIIFL-CVEARBPZSA-N 403.460 1.432 50 50 HDGA Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)c3ccc(B(O)O)c(C=O)c3)C2)cc1 2325873608 MYKIFWDCQFFBDN-INIZCTEOSA-N 423.278 1.161 50 50 HDGA N#C/C(=C\c1cc2c(cc1Br)OCO2)c1nn(CCO)c(N)c1C#N 5019361 ZZGXKIIIYDZIQT-XCVCLJGOSA-N 402.208 1.885 50 50 HDGA Cc1cc2c(c(=O)o1)[C@H](c1ccc(OC(=O)N3CCOCC3)cc1)C(C#N)=C(N)O2 3616739 JDMTZMXZNPICHP-QGZVFWFLSA-N 409.398 1.997 50 50 HDGA O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1C[C@@H]1CCCO1 239274841 ASXVCDWGBDBHTH-MEPLYZCMSA-N 407.102 1.943 50 50 HDGA COc1ccc(C(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4[C@@H](Br)[C@@H]2C[C@@H]43)cc1 239433320 XMWQHFCXHPCYMB-QAKAVFCJSA-N 409.232 1.992 50 50 HDGA C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)[C@H]1[C@H]2C(=O)N(C)C(=O)[C@@H]2CC[C@H]1C 252452297 BBMATDPVJOXSLK-MOEWQIFZSA-N 405.426 1.018 50 50 HDGA N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N(CC(=O)O)c1ccccc12 8931676 XGZWGOSLLZYGPG-JOCHJYFZSA-N 415.361 1.597 50 50 HDGA Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C1/C(=O)Nc2ccccc21 16524178 UVDVVAGPQFWHCQ-UHFFFAOYSA-N 402.374 1.141 50 50 HDGA O=C(N/N=C/c1ccc2c(c1)OCO2)[C@H]1C[C@@H]1C(=O)N/N=C/c1ccc2c(c1)OCO2 1882526 UKPFKUQZISVSHO-LYROITOBSA-N 422.397 1.381 50 50 HDGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc2c(c1)OCO2 2082929078 HWBYSHSSGBWCRW-CYBMUJFWSA-N 415.427 1.107 50 50 HDGA Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 1878456 ZDSPVILREHJYNF-KEBDBYFISA-N 419.361 1.572 50 50 HDGA Cc1ccc(CN2C(=O)CC[C@H]2C(=O)NNc2nc3ccccc3c(=O)n2C)cc1 742672066 HUGIFNOYKVZPPO-SFHVURJKSA-N 405.458 1.876 50 50 HDGA CCc1cc(O)nc(NNC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)n1 1875350832 BKQQUHOAVGHXCT-UHFFFAOYSA-N 420.433 1.751 50 50 HDGA CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)OCc1ccccc1 4762195 OYIUOAQSHNROFB-IBGZPJMESA-N 423.473 1.454 50 50 HDGA CC(=O)N1CCO[C@H](C(=O)N(CCNC(=O)CCl)Cc2cccc(Cl)c2)C1 1875386294 MFEGAURYYNGKNT-INIZCTEOSA-N 416.305 1.271 50 50 HDGA Cn1nc(C(=O)NNC(=O)N[C@@H]2[C@H]3CCc4ccccc4[C@@H]32)c2ccccc2c1=O 772628913 JZYHXFRZPNSPCE-OKZBNKHCSA-N 403.442 1.606 50 50 HDGA O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)Nc1ccc([N+](=O)[O-])cc1 4810713 ONZRSQFNPKGZRE-UHFFFAOYSA-N 412.450 1.960 50 50 HDGA O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1[nH]ncc1I 22017119 WFUFRCNIHYHYSI-YIXHJXPBSA-N 401.120 1.392 50 50 HDGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc3ccccc3[nH]c2=O)cc1OC 43190580 GIQSJSSGXQEUTO-FOKLQQMPSA-N 408.414 1.425 50 50 HDGA O=C(N/N=C/c1c[nH]c2ccccc12)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4229809 NWNZWNFFVOKSEY-ZVHZXABRSA-N 419.441 1.729 50 50 HDGA O=C(COc1ccc(-n2cnnn2)cc1)NN=Cc1cc(Br)ccc1O 252679173 IZYYUANMXGHLMM-UHFFFAOYSA-N 417.223 1.660 50 50 HDGA CN(CC(=O)NNC(=O)c1ccco1)S(=O)(=O)c1cc(Cl)ccc1Cl 2862479 YCJYUBNRQYYZAM-UHFFFAOYSA-N 406.247 1.668 50 50 HDGA CC(C)(C)OC(=O)NNC(=O)CCOCCOCCOCCOCCN=[N+]=[N-] 1772574327 KJOOCVUXCXHMMG-UHFFFAOYSA-N 405.452 1.309 50 50 HDGA COCCOCCOCCOCCOCCOCCOCCBr 245189640 YUFIIJSCVFVGJO-UHFFFAOYSA-N 403.310 1.127 50 50 HDGA C#CCN1C(=O)[C@@]2(C(C#N)=C(N)Nc3nc(SCC)[nH]c(=O)c32)c2ccccc21 4625226 RLNNAHCXRAMATD-HXUWFJFHSA-N 404.455 1.267 50 50 HDGA COc1cc(/C=N/NC(=O)CCC(=O)N/N=C/c2ccc(O)c(OC)c2)ccc1O 1885445 VXTMJNISTUIRIM-XHQRYOPUSA-N 414.418 1.496 50 50 HDGA biogenic Cn1nccc1COCC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](NC(=O)CCl)C1 1875383353 QHSSWVLNRUPYIB-MSOLQXFVSA-N 422.888 1.816 50 50 HDGA O=C(O)Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)cc1 1875262514 HVWDBGQLGINPBN-UHFFFAOYSA-N 402.350 1.956 50 50 HDGA COc1ccc(OC)c(NC(=O)NNC(=O)CNC(=O)Nc2ccc(F)cc2)c1 2141511 BJYGTCHADWUYTI-UHFFFAOYSA-N 405.386 1.817 50 50 HDGA CC(C)c1ccc([C@@H](CNC(=O)[C@@H]2CCN(C)S2(=O)=O)NC(=O)CCl)cc1 1875385919 FMUIRQIXZXJLPV-CVEARBPZSA-N 415.943 1.356 50 50 HDGA COC(=O)Cc1[nH]nc2c1C1(CCN(C(=O)c3ccccc3)CC1)C(C#N)=C(N)O2 4686597 ZPQBUSKRPLXACW-UHFFFAOYSA-N 407.430 1.385 50 50 HDGA biogenic COc1cc(C(=O)N/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc(OC)c1OC 12930545 XMZHUPAQPFLVIB-UHFFFAOYSA-N 400.347 1.707 50 50 HDGA C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)[C@@H]1[C@H](C)CC[C@@H]2C(=O)N(C)C(=O)[C@H]21 252452298 BBMATDPVJOXSLK-XDAAZBQQSA-N 405.426 1.018 50 50 HDGA CN1CCO[C@H](C(=O)N[C@@H](CNC(=O)CCl)c2ccc3ccccc3c2)C1=O 1875386003 GVTFXLUZZIVJRQ-FUHWJXTLSA-N 403.866 1.209 50 50 HDGA Nc1nonc1C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1 1231421 OMYHCZJEHYNTAR-LZWSPWQCSA-N 405.006 1.646 50 50 HDGA COc1ccc(/C=N\NC(=O)c2[nH]ncc2I)c(OC)c1 22017022 RSBOZWCQXXWWHE-UUASQNMZSA-N 400.176 1.795 50 50 HDGA Cc1cc2c(c(=O)o1)[C@@H](c1ccc(OC(=O)N3CCOCC3)cc1)C(C#N)=C(N)O2 718302 JDMTZMXZNPICHP-KRWDZBQOSA-N 409.398 1.997 50 50 HDGA CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(O)cc1C 340880439 WBTUHPYDEJNUPJ-WPBJZHHJSA-N 401.444 1.231 50 50 HDGA CN(C)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 4209587 VOTIDJCQIWORTP-HZHRSRAPSA-N 423.473 1.314 50 50 HDGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1C(=O)O 2082943342 IJDDQFZJMUAWJQ-LBPRGKRZSA-N 415.427 1.077 50 50 HDGA CN(CC(=O)NNC(=O)c1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl 2862747 UPWDXUWCRQXRDY-UHFFFAOYSA-N 417.274 1.470 50 50 HDGA O=C(N/N=C/C=N/NC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1 25585553 ZUKFPWPJKJXUDX-QJZPKIEXSA-N 416.306 1.046 50 50 HDGA COc1ccc(C(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@@H]3Br)cc1 239433321 XMWQHFCXHPCYMB-WMLLRYHISA-N 409.232 1.992 50 50 HDGA COc1ccccc1C(=O)NNC(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1 1926510 NIDZGXWHHZWZBQ-UHFFFAOYSA-N 419.459 1.670 50 50 HDGA COc1ccc(OC)c(NC(=O)NNC(=O)CNC(=O)Nc2ccc(C)cn2)c1 19898278 RAVRRKJXISPLNK-UHFFFAOYSA-N 402.411 1.382 50 50 HDGA C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)[C@@H]1[C@H](C)CC[C@H]2C(=O)N(C)C(=O)[C@H]21 252452296 BBMATDPVJOXSLK-LZYVBGRKSA-N 405.426 1.018 50 50 HDGA CCn1ncc(NC(=S)NNC(=O)Cn2nc(C)c(Br)c2C)c1C 2802174 VJWLIRHEOZZTOG-UHFFFAOYSA-N 414.333 1.805 50 50 HDGA O=C(CCCSSc1ccccn1)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 217441614 QTOCZEQWVKQCHD-VIFPVBQESA-N 406.463 1.076 50 50 HDGA O=C(CCCSSc1ccccn1)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 217441695 QTOCZEQWVKQCHD-SECBINFHSA-N 406.463 1.076 50 50 HDGA O=C(CCl)NCCNC(=O)[C@H]1CCCN(C(=O)C[C@H]2CCc3ccccc32)C1 1875386230 LJKQIUULDDUWKB-SJORKVTESA-N 405.926 1.816 50 50 HDGA O=C(Cl)c1cc(Cl)cc(B(O)OB(O)c2cc(Cl)cc(C(=O)Cl)c2)c1 212159358 ZYPNYKSVNBUPKJ-UHFFFAOYSA-N 419.649 1.843 50 50 HDGA Cc1nc(C(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)co1 170600157 AXHZKMPVPASIDY-UHFFFAOYSA-N 414.443 1.536 50 50 HDGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(C(=O)O)c1 2082945806 ZVRRVYFNWBEPHY-AWEZNQCLSA-N 415.427 1.077 50 50 HDGA CN1CCN(S(=O)(=O)c2ccc(NNC(=O)c3ccncc3Cl)cc2)CC1 745992636 VFIZDAZBLWFTQI-UHFFFAOYSA-N 409.899 1.428 50 50 HDGA Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(=O)CSc1nnc(O)[nH]c1=O 39947755 MEEZGYDEKJOVRZ-WSVATBPTSA-N 419.854 1.260 50 50 HDGA N#CCC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccccc1 5317275 DLXROXZWIKDSON-WSLHGYQHSA-N 406.358 1.711 50 50 HDGA CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 239222056 UHELJJROQHDVDG-XLJLPWQZSA-N 423.101 1.874 50 50 HDGA C=CC(=O)N1CCC[C@@H](C(=O)NNC(=O)c2ccc(OC)c(Br)c2)C1 1875371963 SAKRFAYSFBCZNQ-GFCCVEGCSA-N 410.268 1.643 50 50 HDGA O=C(CCl)NCCC(=O)NC[C@H]1CCCCN1C(=O)[C@@H]1COc2ccccc2O1 1875386721 XHQVJDXPALARGX-PBHICJAKSA-N 423.897 1.069 50 50 HDGA CS(=O)(=O)N1CCCc2cc(C(=O)NNc3nc(O)c4ccccc4n3)ccc21 758295892 LLGBIFYXKVLBPN-UHFFFAOYSA-N 413.459 1.805 50 50 HDGA C#CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)c2ccccc21 4728071 PEQPCBOAPVZRCG-DEOSSOPVSA-N 408.417 1.891 50 50 HDGA O=C(CNC(=O)c1ccccc1)N/N=C1/C(=O)Nc2ccc(Br)cc21 100491523 VMZBNUKCYLBEKV-UHFFFAOYSA-N 401.220 1.652 50 50 HDGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C\N=C1C=CC(=C(O)O)C=C1 334158586 WRFRNHHGTKGUOZ-SLVCOGOPSA-N 415.427 1.161 50 50 HDGA Cc1cc(NNC(=O)c2cccnc2SCc2ccc(C(N)=O)cc2)nc(=N)[nH]1 2325878970 CTKQFYPUFVOSFP-UHFFFAOYSA-N 409.475 1.741 50 50 HDGA COc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc(OC)c1O 19849394 GGFYUMIYIDHIJA-OEAKJJBVSA-N 412.490 1.677 50 50 HDGA O=C(N/N=C/c1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4210222 ASEBTENNDHVZGX-LPYMAVHISA-N 414.849 1.901 50 50 HDGA COC(=O)c1c(NC(=S)NNC(=O)c2ccncc2)sc(C(=O)N(C)C)c1C 17092724 QUQXGMVVECWXQH-UHFFFAOYSA-N 421.504 1.571 50 50 HDGA COc1c(OC(C)=O)ccc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)c1[N+](=O)[O-] 1226639 FSABHEIBGOSGCQ-UGNSCYDZSA-N 415.358 1.819 50 50 HDGA O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1C[C@H]1CCCO1 239274842 ASXVCDWGBDBHTH-VUWMTLEZSA-N 407.102 1.943 50 50 HDGA CC(O)=C1C=CC(=N/C=C2/C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1 334158508 SLBNGQATDQTNRJ-BBCUMEHISA-N 413.455 1.665 50 50 HDGA CCOc1ccc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 4210700 YLPXKZRDKHSLJS-FSJBWODESA-N 415.446 1.991 50 50 HDGA COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)COc2ccc(Cl)cc2)c1 4992228 FIGHNCGNJPIBQI-UHFFFAOYSA-N 407.810 1.522 50 50 HDGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2c[nH]nc2-c2ccc(C)cc2)C1 13321174 ZOKLYWBGGWBQMF-GKXUUXLPSA-N 403.508 1.897 50 50 HDGA O=C(O)COc1ccc(S(=O)(=O)NNC(=O)c2cccc3ccccc23)cc1 741655022 FFQXEFHAXBDFFR-UHFFFAOYSA-N 400.412 1.927 50 50 HDGA NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2ccc(-n3cccc3)cc2)cc1 2853314 UKUPMWJEZPSQCB-UHFFFAOYSA-N 415.500 1.756 50 50 HDGA COc1ccccc1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2Br 239403327 RTOZDALXZCTOGM-KUIBADSUSA-N 424.247 1.748 50 50 HDGA C=CC(=O)Nc1ccc(C(=O)NNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1 1875371392 YXSILWJNFNAVBF-OAHLLOKOSA-N 402.451 1.972 50 50 HDGA Cc1cc(C)n(Cc2ccc(C(=O)NNC(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)o2)n1 2785100 UZGBCHDWPQUMRT-NSHDSACASA-N 415.410 1.343 50 50 HDGA N#C/C(=C\c1c(N2CCOCC2)nc2ccccn2c1=O)C(=O)NC1CCCCC1 1464684 YSJCYFBGZSVVHW-JQIJEIRASA-N 407.474 1.887 50 50 HDGA COc1cc(/C=N/NC(=O)CC(=O)N/N=C/c2ccc(O)c(OC)c2)ccc1O 1885399 QLNGKSPYUIGBAP-CLVAPQHMSA-N 400.391 1.106 50 50 HDGA biogenic CCC(C(=O)N/N=C/c1ccc2c(c1)OCO2)C(=O)N/N=C/c1ccc2c(c1)OCO2 39959624 FMOQJNIFMIFJFD-HHAMRVRLSA-N 424.413 1.771 50 50 HDGA CS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2ccc(Br)cc2F)C1 17083317 PGWFOLLACLKBKP-CPWFCVNUSA-N 406.277 1.710 50 50 HDGA O=C(N/N=C/c1c(N2CCOCC2)nc2ccccn2c1=O)c1cccc([N+](=O)[O-])c1 25575927 OWRACIYVZVEUMF-FYJGNVAPSA-N 422.401 1.203 50 50 HDGA C/C(CC(=O)Nc1ccccc1)=N\NC(=O)CNS(=O)(=O)c1ccc(C)cc1 5794714 GOUWVPJLYZZMIK-PXLXIMEGSA-N 402.476 1.794 50 50 HDGA O=C(COc1ccc(Br)cc1)NNC(=O)[C@@H]1COc2ccccc2O1 817932 ROJMVELETVOBJC-HNNXBMFYSA-N 407.220 1.815 50 50 HDGA COc1ccc(NC(=O)NNC(=S)NNC(=O)Nc2ccc(OC)cc2)cc1 15637087 RNFIIBJEPOYVIB-UHFFFAOYSA-N 404.452 1.941 50 50 HDGA O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C1/C(=O)Nc2ccccc21 100614534 VFZHVMYHMCCWAJ-UHFFFAOYSA-N 411.893 1.930 50 50 HDGA COc1ccc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1952572 QMRPAXYHMVTRQM-SSDVNMTOSA-N 401.419 1.601 50 50 HDGA NS(=O)(=O)c1ccc(NC(=S)NNC(=O)CSCc2ccccc2)cc1 6392854 QSJAUSJWLMHJBY-UHFFFAOYSA-N 410.546 1.585 50 50 HDGA N#C/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1ccc(S(N)(=O)=O)cc1 17090535 SIHRIHPFDNESAE-VZUCSPMQSA-N 416.371 1.517 50 50 HDGA O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccccc1I 1118801 ROJOQUPNPSPTCR-VIFPVBQESA-N 405.261 1.579 50 50 HDGA CN(C)CN1C(=O)/C(=N\NC(=O)c2ccncc2)c2cc(Br)ccc21 19790948 BSRYQPLKJSDNSO-HKWRFOASSA-N 402.252 1.844 50 50 HDGA Cc1c([C@@H]2C(C#N)=C(N)Oc3nc(O)[nH]c(=O)c32)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-] 3158704 WXZHHGCBMLLQSV-JTQLQIEISA-N 414.334 1.435 50 50 HDGA COc1ccc(C(=O)N/N=C2\C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1 19882709 HNUAEHQIACBZGG-ATJXCDBQSA-N 407.474 1.381 50 50 HDGA Cc1ccc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-] 2852403 DCDKSIYZXWAXLQ-UHFFFAOYSA-N 409.449 1.182 50 50 HDGA Nc1nonc1-n1nnc(C(=O)N/N=C2\CCc3ccccc32)c1-c1ccccc1 1056549 JOBAHNBSDRCPAA-PXLXIMEGSA-N 400.402 1.980 50 50 HDGA Cc1cc(C)n(Cc2ccc(C(=O)NNC(=O)[C@H](C)Cn3cc([N+](=O)[O-])cn3)o2)n1 2785101 UZGBCHDWPQUMRT-LLVKDONJSA-N 415.410 1.343 50 50 HDGA O=C(CCl)NCCC(=O)NC[C@@H]1CCCCN1C(=O)[C@@H]1COc2ccccc2O1 1875386724 XHQVJDXPALARGX-YOEHRIQHSA-N 423.897 1.069 50 50 HDGA CC(=O)NCC(=O)N1CCc2cc(C(=O)NNc3nc(O)c4ccccc4n3)ccc21 758308777 CGHYDMMLEAREKV-UHFFFAOYSA-N 420.429 1.118 50 50 HDGA CC(C)(C)OC(=O)NCCOCCOCCOCCNC(=O)CBr 96299619 LJDJJTQGFJMIKR-UHFFFAOYSA-N 413.309 1.072 50 50 HDGA in-vitro Cn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(O)c2ccccc21 100551357 ATUWAUUENQJGHJ-UHFFFAOYSA-N 407.835 1.521 50 50 HDGA O=C(CCl)NCCC(=O)NC[C@H]1CCCCN1C(=O)[C@H]1COc2ccccc2O1 1875386722 XHQVJDXPALARGX-RHSMWYFYSA-N 423.897 1.069 50 50 HDGA CCOC(=O)c1ccc(N2C(=O)C[C@H](NNC(=O)c3ccc(N(C)C)cc3)C2=O)cc1 1068120 KSRBCKFJAGTQFG-SFHVURJKSA-N 424.457 1.496 50 50 HDGA Cc1cc(C)nc(NNC(=O)c2cc(-c3ccccc3)n3cnc(C(N)=O)c3n2)n1 1875350336 IWOCJLVDUNTEBA-UHFFFAOYSA-N 402.418 1.659 50 50 HDGA O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)[C@H]2CC(=O)N(C3CC3)C2)C1 1875383284 NKLBNERQNWPNBZ-WDUKFBBWSA-N 403.910 1.569 50 50 HDGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C)ccc1O 2082945818 FLFSUTQGPYDZOB-CYBMUJFWSA-N 401.444 1.392 50 50 HDGA CCOC(=O)COc1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1OC 4474644 CQWPXCYYORCPES-RIYZIHGNSA-N 411.418 1.344 50 50 HDGA Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)c3ccc(B(O)O)c(C=O)c3)C2)cc1 2325873609 MYKIFWDCQFFBDN-MRXNPFEDSA-N 423.278 1.161 50 50 HDGA CC(O)=C1C=CC(=N/C=C2/C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1 334158511 SLBNGQATDQTNRJ-TYPHXZIDSA-N 413.455 1.665 50 50 HDGA O=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 170640108 JKIHBQYQKNMNIF-LBPRGKRZSA-N 412.389 1.967 50 50 HDGA CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)C(=O)NNc2nc(C)cc(C)n2)cc1 1875262281 NNFNAUKYACYART-UHFFFAOYSA-N 422.449 1.628 50 50 HDGA COc1ccc(NC(=O)C(=O)NNC(=O)COc2ccc(Cl)cc2)c(OC)c1 2860041 AVJQDCYUJOFWAL-UHFFFAOYSA-N 407.810 1.522 50 50 HDGA COC(=O)Cc1[nH]nc2c1[C@H](c1cc(OC)c(OC)c(OC)c1)C(C#N)=C(N)O2 9374317 LSFXWIGUYYXSKX-OAHLLOKOSA-N 400.391 1.369 50 50 HDGA C[C@@H](/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1 714796 ININPHVAEZMQIM-OFJBCHTGSA-N 423.481 1.738 50 50 HDGA CN1CCN(c2ccc(NC(=O)C(=O)NNc3ncccc3F)cc2Cl)CC1 807301996 UKCVHDNXEDXZDE-UHFFFAOYSA-N 406.849 1.708 50 50 HDGA COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O 2868810 YQIAHEBXTRVUMS-JOCHJYFZSA-N 407.426 1.669 50 50 HDGA COc1cc([C@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c([N+](=O)[O-])cc1OC 3635274 ZBILQDCCJWRWBT-HNNXBMFYSA-N 401.331 1.276 50 50 HDGA C=CC(=O)N1CCC[C@H](C(=O)NNC(=O)c2ccc(OC)c(Br)c2)C1 1875371964 SAKRFAYSFBCZNQ-LBPRGKRZSA-N 410.268 1.643 50 50 HDGA O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ncccn1 239173966 PADHABJMXCQDJV-AIGBEWNKSA-N 401.058 1.759 50 50 HDGA COc1ccc(CN(C2CCCCC2)S(=O)(=O)c2ccc(B(O)O)cc2)cc1 169745066 NRLGPZDODJYKCR-UHFFFAOYSA-N 403.309 1.899 50 50 HDGA in-vitro CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NNC(=O)c1nnc(O)c2ccccc12 934903436 VCAKTVVTGDJHQK-QGZVFWFLSA-N 405.414 1.070 50 50 HDGA COc1ccc(N([C@@H](C)C(=O)N/N=C/c2cccc(OC)c2O)S(C)(=O)=O)cc1 5010113 IMLCEVZWWBPZCX-DZUMZMOTSA-N 421.475 1.714 50 50 HDGA CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(O)=NC(C)=C2C#N)cc1 5047804 ISKUZEMGUHSVCZ-CQSZACIVSA-N 402.354 1.992 50 50 HDGA COc1cccc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1 2082931231 VTAYKEYTTWWQTM-AWEZNQCLSA-N 401.444 1.387 50 50 HDGA CN(C)CN1C(=O)/C(=N\NC(=O)c2cccnc2)c2cc(Br)ccc21 19790867 UXQVEDGVIOIRFB-HKWRFOASSA-N 402.252 1.844 50 50 HDGA CCS(=O)(=O)NCc1ccc(C(=O)NNc2nc(O)c3ccccc3n2)cc1 758310349 ASIVQVWWRLNDNM-UHFFFAOYSA-N 401.448 1.532 50 50 HDGA COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1OC 2565252 FTLXLQUAPCCWOI-SSDVNMTOSA-N 401.419 1.601 50 50 HDGA O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 1532336 LIRCDOVJWUGTMW-ZWNOBZJWSA-N 423.205 1.325 50 50 HDGA biogenic,in-man CS(=O)(=O)N(CC(=O)N/N=C/c1ccncc1)c1ccccc1Br 2972822 WZQGDOWCNVXFGN-VCHYOVAHSA-N 411.281 1.760 50 50 HDGA CCn1ncc(NC(=S)NNC(=O)c2n[nH]cc2I)c1C 13960031 ZULZRFHPFAILOQ-UHFFFAOYSA-N 419.252 1.171 50 50 HDGA CC(O)=C1C=CC(=NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1 2082943334 SLBNGQATDQTNRJ-MRXNPFEDSA-N 413.455 1.665 50 50 HDGA CN(CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O)NC(=O)OCc1ccccc1 4762198 OYIUOAQSHNROFB-LJQANCHMSA-N 423.473 1.454 50 50 HDGA O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc(Br)c(O)cc1O 2916498 DVVUGCLEOKUGFG-QGMBQPNBSA-N 417.223 1.664 50 50 HDGA COc1cc([C@H]2CC(=O)NC(SCC(N)=O)=C2C#N)cc(Br)c1O 9088103 MOIPNNFUTYWVCD-MRVPVSSYSA-N 412.265 1.720 50 50 HDGA COc1c(B(O)O)cc2ccccc2c1-c1c(OC)c(B(O)O)cc2ccccc12 169743852 PNKNNZOHEMBDRL-UHFFFAOYSA-N 402.020 1.037 50 50 HDGA in-vitro C=C(C)CS(=O)(=O)NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1 225415695 RPCIRIFDLYSYPL-UHFFFAOYSA-N 415.518 1.689 50 50 HDGA CC(O)=C1C=CC(=N/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1 334158510 SLBNGQATDQTNRJ-FJUSZOMPSA-N 413.455 1.665 50 50 HDGA COc1cc([C@@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c([N+](=O)[O-])cc1OC 3635272 ZBILQDCCJWRWBT-OAHLLOKOSA-N 401.331 1.276 50 50 HDGA C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Cl)c(Cl)c1 5353936 PIIWQIZPSVTFJT-ZVBGSRNCSA-N 423.260 1.281 50 50 HDGA CN1CCN(c2ccc(/C=C(\C#N)c3nn(CCO)c(N)c3C#N)cc2[N+](=O)[O-])CC1 8854541 LKKNTDMBCAQAPQ-XNTDXEJSSA-N 422.449 1.053 50 50 HDGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC)c(OC)c2OC)cc1 2544264 NDXOKIHUPOWAAF-SSDVNMTOSA-N 401.419 1.601 50 50 HDGA C=CC(=O)N1CCC(C(=O)NNC(=O)c2ccc(OC)c(Br)c2)CC1 1875371872 OLKINGHNEOWCGH-UHFFFAOYSA-N 410.268 1.643 50 50 HDGA O=C(Cl)c1ccc(B(O)OB(O)c2ccc(C(=O)Cl)c(Cl)c2)cc1Cl 169745596 PSKJCIJJSSNHJW-UHFFFAOYSA-N 419.649 1.843 50 50 HDGA CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 4210627 BAZVLMCAMFYGLP-HZHRSRAPSA-N 424.457 1.647 50 50 HDGA C#CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)OC3)c2ccccc21 4624500 MXWYGIFMWFWMBD-DEOSSOPVSA-N 408.417 1.929 50 50 HDGA COc1ccc(OC)c(/C=N/NC(=O)C(=O)N/N=C/c2cc(OC)ccc2OC)c1 2903281 RPPZBAHKUMAMRP-XHQRYOPUSA-N 414.418 1.321 50 50 HDGA CCOC(=O)c1ccc(N2C(=O)C[C@@H](NNC(=O)c3ccc(N(C)C)cc3)C2=O)cc1 100183305 KSRBCKFJAGTQFG-GOSISDBHSA-N 424.457 1.496 50 50 HDGA COc1ccc(NC(=O)NCC(=O)N/N=C/c2ccc(OC)c(OC)c2OC)cc1 2172502 ULJLQPONMPCZPR-SSDVNMTOSA-N 416.434 1.993 50 50 HDGA O=C(O)COc1cccc(/C=N/NC(=O)Cn2nnc(-c3ccccc3Cl)n2)c1 4118901 CDUOANTYYMNVDX-AWQFTUOYSA-N 414.809 1.607 50 50 HDGA CC1(C)NC(=O)C[C@@H]1C(=O)N(CCNC(=O)CCl)Cc1cccc(Cl)c1 1875383819 FHMLMNQQIZRUBZ-CQSZACIVSA-N 400.306 1.938 50 50 HDGA COc1c(OC(C)=O)ccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c1[N+](=O)[O-] 1226641 FSABHEIBGOSGCQ-FCASDWRQSA-N 415.358 1.819 50 50 HDGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccccc1O 4287456 UMMVJVYENCBPJK-DJKKODMXSA-N 423.210 1.877 50 50 HDGA CS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cc(Br)ccc2O)C1 17082807 XOOJYTPKXLQVOW-LYQMGENXSA-N 404.286 1.276 50 50 HDGA COc1cccc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1 2082931232 VTAYKEYTTWWQTM-CQSZACIVSA-N 401.444 1.387 50 50 HDGA C=CC(=O)Nc1ccc(O)c(C(=O)NNC(=O)c2cc(Br)cn2C)c1 1290362810 HSBDDORWTNBFEJ-UHFFFAOYSA-N 407.224 1.693 50 50 HDGA C[C@@H]1CN(c2nccn3cnnc23)C[C@H]1C(=O)NNC(=O)Cc1ccc(Cl)cc1 252675106 SZEVLLIXKMWYAK-IUODEOHRSA-N 413.869 1.240 50 50 HDGA O=S(=O)(O)c1ccc(P(c2ccccc2)c2ccc(S(=O)(=O)O)cc2)cc1 60272830 HEMCNETVISWSCS-UHFFFAOYSA-N 422.420 1.938 50 50 HDGA Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)NNc2nc3ccccc3c(=O)n2C)cc1 742672065 HUGIFNOYKVZPPO-GOSISDBHSA-N 405.458 1.876 50 50 HDGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OC)c2OC)cc1OC 6452025 FLJHGEUIGQITQO-SSDVNMTOSA-N 401.419 1.601 50 50 HDGA CCn1c(=O)c(C(=O)NNS(=O)(=O)c2ccc(C)cc2)c(O)c2ccccc21 100551356 PRCUDVKEOWCTRG-UHFFFAOYSA-N 401.444 1.659 50 50 HDGA CCOc1cc(/C=N/NC(=O)C(=O)N/N=C/c2ccc(O)c(OCC)c2)ccc1O 1684684 YIDDZQVBSDBDFM-XHQRYOPUSA-N 414.418 1.496 50 50 HDGA C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=N/NC(=O)c2ccccc2O)C[C@@H](C)O1 4738085 XYGLSQVVBOPISI-YSHIDAMPSA-N 421.457 1.778 50 50 HDGA Cc1ccc(NC(=O)C(=O)NNC(=O)CCCn2nnc(-c3ccccc3)n2)cc1 225764237 OVVMQPCQJMOJCK-UHFFFAOYSA-N 407.434 1.215 50 50 HDGA O=C(NNC(=S)NC[C@H](Br)CBr)c1ccccc1O 2797352 LBVOTGSUEWIDPP-SSDOTTSWSA-N 411.119 1.660 50 50 HDGA CCOC(=O)C1=C(C)N/C(=C\C(C#N)=C(/N)N2CCN(c3ccccc3)CC2)C1=O 100438778 IXHPJVCTZVJYJD-KLGIMIIGSA-N 407.474 1.396 50 50 HDGA C=CC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1 1875371391 YXSILWJNFNAVBF-HNNXBMFYSA-N 402.451 1.972 50 50 HDGA COC(=O)Cc1[nH]nc2c1[C@@H](c1cc(OC)c(OC)c(OC)c1)C(C#N)=C(N)O2 9374316 LSFXWIGUYYXSKX-HNNXBMFYSA-N 400.391 1.369 50 50 HDGA O=C(NNC(=O)C1CCC(C(=O)NNC(=O)c2cccs2)CC1)c1cccs1 2883120 SWLVFEGTLGTXDP-UHFFFAOYSA-N 420.516 1.838 50 50 HDGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)C1 13321182 YPLHJMCIELBTEF-FVUPAENESA-N 407.471 1.728 50 50 HDGA Cc1c([C@H]2C(C#N)=C(N)Oc3nc(O)[nH]c(=O)c32)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-] 3158705 WXZHHGCBMLLQSV-SNVBAGLBSA-N 414.334 1.435 50 50 HDGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/N=C1C=CC(=C(O)O)C=C1 334158583 WRFRNHHGTKGUOZ-BRYYZUPOSA-N 415.427 1.161 50 50 HDGA COc1ccccc1/C=N/NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 3115548 XGLJZHCILWADLK-SSDVNMTOSA-N 401.419 1.601 50 50 HDGA O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)[C@@H]2CC(=O)N(C3CC3)C2)C1 1875383283 NKLBNERQNWPNBZ-NVAPDCRFSA-N 403.910 1.569 50 50 HDGA CCc1cc2c(=O)n(CC(=O)NN=C3C(=O)N(CC)c4ccccc43)cnc2s1 238882246 CWAYKZNTXIYUAW-UHFFFAOYSA-N 409.471 1.907 50 50 HDGA COc1ccc(CCNC(=S)NNC(=O)c2ccc3c(c2)OCO3)cc1OC 2855649 QUHXKCDZMGWXJZ-UHFFFAOYSA-N 403.460 1.784 50 50 HDGA COc1ccccc1[C@H](CNC(=O)c1ccc2c(c1)C(=O)NCC2)NC(=O)CCl 1875385788 BLDKXPKGEGVNJO-KRWDZBQOSA-N 415.877 1.807 50 50 HDGA COc1ccc(OC)c(NC(=S)NNC(=O)Cn2ncc3ccccc3c2=O)c1 1425708 JTSKGSMGEQXOMR-UHFFFAOYSA-N 413.459 1.432 50 50 HDGA O=C(NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 170640107 JKIHBQYQKNMNIF-GFCCVEGCSA-N 412.389 1.967 50 50 HDGA O=C(CCCCC(=O)NN=Cc1ccc(O)cc1O)NN=Cc1ccc(O)cc1O 252320826 VTFWQVMCGXXZDV-UHFFFAOYSA-N 414.418 1.670 50 50 HDGA CN(CCCC(=O)NNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 2862929 REROJNKPTZGOPO-UHFFFAOYSA-N 416.456 1.551 50 50 HDGA Cc1nc2ccccc2cc1C(=O)NNC1=c2cc(Br)ccc2=NC1=O 3183242 DBMCJSSGEOXONU-UHFFFAOYSA-N 409.243 1.508 50 50 HDGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc2ncccc12 2082946036 UWNHJIROFDEEIS-AWEZNQCLSA-N 422.466 1.927 50 50 HDGA Cc1occc1C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 2862906 AUJXBPMTOCVLNM-UHFFFAOYSA-N 401.444 1.823 50 50 HDGA CCOC(=O)c1ccc(N2C(=O)C[C@@H](NNC(=O)CCc3ccccc3)C2=O)cc1 18271366 FRIWJJZQGJUGOW-GOSISDBHSA-N 409.442 1.749 50 50 HDGA CN1CCO[C@H](C(=O)N[C@H](CNC(=O)CCl)c2ccc3ccccc3c2)C1=O 1875386004 GVTFXLUZZIVJRQ-SJLPKXTDSA-N 403.866 1.209 50 50 HDGA CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccccc1I 2882312 BXFDDHYENNIXKI-UHFFFAOYSA-N 405.261 1.973 50 50 HDGA Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)CN2C(=O)c3ccccc3C2=O)c1 851414 WYXGSUOJYNYMOD-UHFFFAOYSA-N 409.442 1.941 50 50 HDGA COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(B(O)O)cc2)cc1 169745604 KVYLYENGQVBOPD-UHFFFAOYSA-N 411.288 1.766 50 50 HDGA in-vitro O=C(NNC(=O)[C@@H]1COc2ccccc2O1)c1cc(Cl)nc(N2CCCC2)c1 170626221 QAPPANWVSMKOKL-HNNXBMFYSA-N 402.838 1.936 50 50 HDGA CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)C1 13321180 YPLHJMCIELBTEF-VPNURPJOSA-N 407.471 1.728 50 50 HDGA CCOC(=O)c1ccc(NC(=O)COc2ccc(/C=N/NC(N)=O)cc2OC)cc1 2754467 RYJRHGIULPTRHA-SSDVNMTOSA-N 414.418 1.892 50 50 HDGA C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)[C@H]1[C@H]2C(=O)N(C)C(=O)[C@H]2CC[C@H]1C 252452299 BBMATDPVJOXSLK-ZEDHKUJTSA-N 405.426 1.018 50 50 HDGA CCCCn1nc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2NC(=O)CCl)ccc1=O 1875383256 MIXDWMXBRFVMDJ-VQIMIIECSA-N 402.882 1.794 50 50 HDGA COc1cccc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c1 2176482 FGUPZXFLKDYPLD-SSDVNMTOSA-N 401.419 1.601 50 50 HDGA COc1ccc(/C=C(/C#N)C(=O)NC[C@H]2CCCO2)cc1OCCN1CCOCC1 17090311 VEJCDCBPNHKMQM-CWDSQJGSSA-N 415.490 1.608 50 50 HDGA O=C(CCN1C(=O)c2ccccc2C1=O)NNC(=O)COc1ccc(Cl)cc1 1886310 NDJKHUIYGOGODP-UHFFFAOYSA-N 401.806 1.553 50 50 HDGA O=C(CCl)NCCC(=O)NC[C@@H]1CCCCN1C(=O)[C@H]1COc2ccccc2O1 1875386723 XHQVJDXPALARGX-WMLDXEAASA-N 423.897 1.069 50 50 HDGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc2ncccc12 2082946037 UWNHJIROFDEEIS-CQSZACIVSA-N 422.466 1.927 50 50 HDGA COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O 2868811 YQIAHEBXTRVUMS-QFIPXVFZSA-N 407.426 1.669 50 50 HDGA CCC(C(=O)N/N=C/c1ccc(O)c(O)c1)C(=O)N/N=C/c1ccc(O)c(O)c1 43761295 JSTGEWWJYWAGQJ-VDEHPEQNSA-N 400.391 1.136 50 50 HDGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(C)ccc1O 2082945819 FLFSUTQGPYDZOB-ZDUSSCGKSA-N 401.444 1.392 50 50 HDGA N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@]12C(=O)N(CC(=O)O)c1ccccc12 8925936 JWACWKMCCGOYDT-HXUWFJFHSA-N 419.422 1.942 50 50 HDGA NC(=O)c1ncn2c(-c3ccco3)cc(C(=O)NNC(=O)c3ccccc3F)nc12 1875350691 XIRFVFONEXRVTB-UHFFFAOYSA-N 408.349 1.302 50 50 HDGA O=C(NNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)c1ccncc1 2863062 MAPCAQQJYAVXHB-UHFFFAOYSA-N 400.394 1.953 50 50 HDGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccc(O)c1 2553075 BNPCLMVWJIUOSK-DJKKODMXSA-N 423.210 1.877 50 50 HDGA CCn1ncc(NC(=S)NNC(=O)c2c(Br)c(C)nn2C)c1C 2802476 SRYAMASEZBYYSM-UHFFFAOYSA-N 400.306 1.647 50 50 HDGA COc1ccc(N([C@H](C)C(=O)N/N=C/c2cccc(OC)c2O)S(C)(=O)=O)cc1 2907221 IMLCEVZWWBPZCX-HMHKGCENSA-N 421.475 1.714 50 50 HDGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CN=C1C=CC(=C(O)O)C=C1 2082931259 WRFRNHHGTKGUOZ-AWEZNQCLSA-N 415.427 1.161 50 50 HDGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(OC)c(OC)cc2OC)cc1 2544127 UMMRCGWUSPYFEJ-SSDVNMTOSA-N 401.419 1.601 50 50 HDGA CC1(C)C[C@@H](C(=O)NCCCNC(=O)CI)C(C)(C)N1O 3051672 YNFHSRKZVIMLQZ-JTQLQIEISA-N 411.284 1.312 50 50 HDGA O=C(CCl)NCCNC(=O)[C@@H]1CCCN(C(=O)C[C@@H]2CCc3ccccc32)C1 1875386227 LJKQIUULDDUWKB-DLBZAZTESA-N 405.926 1.816 50 50 HDGA COc1ccc(NC(=O)NNS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 2854632 LVORIXDJCXUEJY-UHFFFAOYSA-N 411.436 1.736 50 50 HDGA COc1ccc(CCNC(=S)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1OC 2851609 ZVVKTVZCQCYMJS-UHFFFAOYSA-N 418.475 1.893 50 50 HDGA O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1 11616717 LIRCDOVJWUGTMW-MFKMUULPSA-N 423.205 1.325 50 50 HDGA biogenic CCOCc1nc(Cl)cc(NNC(=O)CCc2c(C)nc3nc(=N)[nH]n3c2C)n1 1875351489 XWZHEJODQBHQMO-UHFFFAOYSA-N 419.877 1.210 50 50 HDGA O=C(O)COc1ccc(S(=O)(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)cc1 1875262511 FCFOSLYHCCKHEQ-UHFFFAOYSA-N 418.349 1.792 50 50 HDGA CN1CCO[C@@H](C(=O)N[C@H](CNC(=O)CCl)c2ccc3ccccc3c2)C1=O 1875386002 GVTFXLUZZIVJRQ-AEFFLSMTSA-N 403.866 1.209 50 50 HDGA COc1ccc(C(=O)NCC(=O)NN=C2C(=O)N(C(C)C)c3ccccc32)cc1OC 252679298 KLXHOUSJWQTYIV-UHFFFAOYSA-N 424.457 1.709 50 50 HDGA CCOc1ccc(/C=C(/NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NN)cc1 1198958 BDODMGFLXVOWSF-MHWRWJLKSA-N 415.446 1.872 50 50 HDGA Nc1nnc(CC(=O)N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)s1 2306839 QVNXHSACWRAUJE-YBFXNURJSA-N 417.472 1.581 50 50 HDGA O=C(CCl)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1sccc1-n1cnnn1 1875383397 RXJHQLROBDVYRX-IUODEOHRSA-N 402.867 1.475 50 50 HDGA O=C(ON1C(=O)CCC1=O)[C@@H](CCSSc1ccccn1)S(=O)(=O)O 114123892 FUHCFUVCWLZEDQ-SECBINFHSA-N 406.463 1.076 50 50 HDGA O=C(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100034546 CBZOGAWUNMFXFQ-UHFFFAOYSA-N 422.218 1.830 50 50 HDGA CC(C)c1ccc([C@H](CNC(=O)[C@H]2CCN(C)S2(=O)=O)NC(=O)CCl)cc1 1875385922 FMUIRQIXZXJLPV-JKSUJKDBSA-N 415.943 1.356 50 50 HDGA COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1OC 2911775 VJEKTYDUDLRARY-FSJBWODESA-N 413.430 1.632 50 50 HDGA C[C@]12S/C(=N/[C@@H]3CCS(=O)(=O)C3)S[C@@H]1CS(=O)(=O)[C@H]2Br 221811804 QVZDWBIUSADKMV-HOCYQWOZSA-N 420.397 1.286 50 50 HDGA CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br 239222053 UHELJJROQHDVDG-IOZXZGRQSA-N 423.101 1.874 50 50 HDGA O=C(NNC(=O)[C@H]1COc2ccccc2O1)c1cc(Cl)nc(N2CCCC2)c1 170626220 QAPPANWVSMKOKL-OAHLLOKOSA-N 402.838 1.936 50 50 HDGA CC(C)(C)n1nnc(CC(=O)N2C[C@@H](NC(=O)CCl)[C@H](c3ccccc3F)C2)n1 1875383416 SQHGLQQDPUOWOG-DZGCQCFKSA-N 422.892 1.459 50 50 HDGA O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccn(Cn2cc(Br)cn2)n1 2784776 AXOIDKXPDVGHLQ-NGYBGAFCSA-N 417.223 1.841 50 50 HDGA C/C(=N\NC(=O)c1ccc(OC[C@H](O)CN2CCOCC2)cc1)c1ccc(O)cc1 19781769 SVOBHJJOYUYBNA-OGTCDWKQSA-N 413.474 1.618 50 50 HDGA O=Cc1cc(C(=O)Nc2ccc(NC(=O)CN3CCCCCC3)cc2)ccc1B(O)O 2325873818 UVEJZPUTMWWEGP-UHFFFAOYSA-N 423.278 1.246 50 50 HDGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)C1 13320604 NYNJTTFBNCSQLN-SXUYUPPPSA-N 401.872 1.581 50 50 HDGA CS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cc(Br)ccc2O)C1 17082808 XOOJYTPKXLQVOW-MDKXCRPYSA-N 404.286 1.276 50 50 HDGA Cc1cc2ccccc2nc1NNC(=O)C1CCN(c2ccc3nnnn3n2)CC1 777477593 QXZFQKVDYCCMCJ-UHFFFAOYSA-N 403.450 1.736 50 50 HDGA CCOC(=O)C(C[C@H](Br)CBr)(NC(C)=O)C(=O)OCC 3075373 HGRIJVNTCSZSGM-VIFPVBQESA-N 417.094 1.536 50 50 HDGA CCOC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 17087868 ZOPUGJZNEWVNFX-UHFFFAOYSA-N 408.392 1.787 50 50 HDGA COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1OC 2913866 OCSKTAFSKMUWOY-YDZHTSKRSA-N 413.430 1.601 50 50 HDGA CCOc1ccc(/C=N/NC(=O)c2n[nH]cc2I)c(O)c1 823370509 YOIZGHAOAMSFQN-GIDUJCDVSA-N 400.176 1.883 50 50 HDGA O=C(O)CCC(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1 4535930 LIRCDOVJWUGTMW-GWCFXTLKSA-N 423.205 1.325 50 50 HDGA biogenic,in-vitro BrCCOCCOCCOCCOCCOCCBr 72400288 LACSKPODWQXGSB-UHFFFAOYSA-N 408.127 1.859 50 50 HDGA in-vitro COc1cccc(C(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@H]3Br)c1 239173716 OMZQOXFLCMSYFW-YTKNBERCSA-N 409.232 1.992 50 50 HDGA COc1ccc(N([C@H](C)C(=O)N/N=C2\C(=O)Nc3ccccc32)S(C)(=O)=O)cc1 5611129 YYNZOURHEHDJCY-GFCCVEGCSA-N 416.459 1.322 50 50 HDGA COc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1 1230497 FSADMUSFCYVGGI-UHFFFAOYSA-N 422.415 1.844 50 50 HDGA C#CCN1C(=O)[C@@]2(C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)OC3)c2ccccc21 4624499 MXWYGIFMWFWMBD-XMMPIXPASA-N 408.417 1.929 50 50 HDGA Cc1ccc2c(c1)CC[C@H](C(=O)N1CCC[C@@H](C(=O)NCCNC(=O)CCl)C1)O2 1875386611 VOYFYQKQLCOQKJ-SJLPKXTDSA-N 421.925 1.398 50 50 HDGA Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)NN 12476667 LRSOQTVQLVTDDZ-UHFFFAOYSA-N 416.463 1.269 50 50 HDGA CCc1c(NC(=O)NN=c2nc3ccccn3[nH]2)nnn1CCc1ccc(OC)cc1 1875252847 CEYVCYDSEPULJS-UHFFFAOYSA-N 421.465 1.705 50 50 HDGA Nc1nonc1-n1nnc(C(=O)N/N=C/c2nc3ccccc3[nH]2)c1-c1ccccc1 6460686 HUADOLWDDDAIKV-UFFVCSGVSA-N 414.389 1.540 50 50 HDGA CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 16677191 UMHWPJCYVJGBOQ-AQTBWJFISA-N 414.487 1.996 50 50 HDGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C/N=C1C=CC(=C(O)O)C=C1 334158585 WRFRNHHGTKGUOZ-FSEGOYHTSA-N 415.427 1.161 50 50 HDGA O=C(CC(=O)NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1 1569769 IHSDBRHAZCEZJL-UHFFFAOYSA-N 402.505 1.412 50 50 HDGA CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccc2)c2cc(Br)ccc21 100511406 DKWPSTATZRRUGO-JWGURIENSA-N 415.247 1.676 50 50 HDGA COc1ccc(CCNC(=O)C(=O)N/N=C/c2cccc(OC)c2O)cc1OC 2900899 MDBPWQPZFUFHIN-WSDLNYQXSA-N 401.419 1.227 50 50 HDGA C[C@@H](Cl)C(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1 1875364137 JGJXSZYDYJALGT-GFCCVEGCSA-N 423.760 1.994 50 50 HDGA COc1cc(C(=O)NCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc(OC)c1OC 1880727 UQSLRQYXJGACFZ-UFFVCSGVSA-N 416.390 1.501 50 50 HDGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(OC)c(OC)cc2OC)cc1 2544336 HOQZLMNHUOZYKM-FSJBWODESA-N 415.446 1.991 50 50 HDGA Cc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c(C)c1 4209283 AJVCTDRRIGJAKH-OEAKJJBVSA-N 408.458 1.865 50 50 HDGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CN=C1C=CC(=C(O)O)C=C1 2082931260 WRFRNHHGTKGUOZ-CQSZACIVSA-N 415.427 1.161 50 50 HDGA CCOC(=O)c1ccc(NC(=O)NNS(=O)(=O)c2cc(OC)ccc2OC)cc1 2853245 RYBWVOLXMCRCPS-UHFFFAOYSA-N 423.447 1.896 50 50 HDGA O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc2ccccc2[nH]c1=O 5294693 WFELRFOKPIZYBY-KEBDBYFISA-N 418.862 1.610 50 50 HDGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC)c(OC)c2OC)cc1 2552763 YQCAWQQXKKAWCL-FSJBWODESA-N 415.446 1.991 50 50 HDGA O=C(CO/N=C/c1ccccc1)N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21 2944268 LJXAQFIBVARHIV-IPMWIHLISA-N 421.457 1.194 50 50 HDGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\N=C1C=CC(=C(O)O)C=C1 334158584 WRFRNHHGTKGUOZ-CIKBWMHTSA-N 415.427 1.161 50 50 HDGA CC(C)(C)OC(=O)N1CCO[C@H](CC(=O)NCCSSCCC(=O)O)C1 1875388805 QUZNERMIVPWZFT-GFCCVEGCSA-N 408.542 1.985 50 50 HDGA CC1=C(C#N)C(=O)[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(O)cc1C 2082943368 WBTUHPYDEJNUPJ-CYBMUJFWSA-N 401.444 1.231 50 50 HDGA N#CC1=C(N)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=C(C#N)[C@H]1c1ccc(O)cc1 2208345 HQAPLNPYAGKKPQ-MAYQHFBPSA-N 414.446 1.272 50 50 HDGA COc1ccc(CC(=O)N/N=C2\C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1 100577773 BJSXCASOOXVYCW-LVWGJNHUSA-N 421.501 1.310 50 50 HDGA N#CC1=C(N)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(O)cc1 2208348 HQAPLNPYAGKKPQ-PMEBHBLGSA-N 414.446 1.272 50 50 HDGA COc1ccc(/C=N/NC(=O)CNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC 2141364 PHFAPUREZMEDDQ-KEBDBYFISA-N 401.379 1.884 50 50 HDGA COc1ccc(NC(=O)NCC(=O)NNC(=O)Nc2cc(OC)ccc2OC)cc1 19879992 CNGXKXKJJHKQGS-UHFFFAOYSA-N 417.422 1.687 50 50 HDGA O=C(N/N=C/c1ccc2c(c1)OCO2)[C@@H]1C[C@H]1C(=O)N/N=C/c1ccc2c(c1)OCO2 3146385 UKPFKUQZISVSHO-ZSKCAEHZSA-N 422.397 1.381 50 50 HDGA C[C@H](/C=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1ccccc1 8443327 ININPHVAEZMQIM-LVCXCXRVSA-N 423.481 1.738 50 50 HDGA O=C(N/N=C/c1ccc2c(c1)OCO2)[C@H]1C[C@H]1C(=O)N/N=C/c1ccc2c(c1)OCO2 22022729 UKPFKUQZISVSHO-BVCOLDNMSA-N 422.397 1.381 50 50 HDGA CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NCc2ccc(Cl)cc2)C1 13322366 NAFFOMYXIOHRTG-CYBMUJFWSA-N 418.972 1.397 50 50 HDGA COc1ccc2[nH]c(C(=O)NNC(=O)c3sc(N4CCOCC4)nc3C)cc2c1 170604806 BZGFETMENBSZIU-UHFFFAOYSA-N 415.475 1.853 50 50 HDGA O=C(N/N=C/c1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4229647 UPYAQQKWFVFUEP-LPYMAVHISA-N 414.849 1.901 50 50 HDGA C[C@@H]1CC[C@H]2[C@@H](C)[C@H](N3CCS(=O)(=O)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 72267010 FDMUNKXWYMSZIR-NQWKWHCYSA-N 401.525 1.925 50 50 HDGA investigational CCOC(=O)CN1C(=O)/C(=N\NC(=O)CSc2nnc(C)s2)c2ccccc21 2542381 UBCVSGPDXYCQPJ-HKWRFOASSA-N 419.488 1.369 50 50 HDGA CN(CC(=O)NNC(=O)c1cccs1)S(=O)(=O)c1ccc2ccccc2c1 2863048 KJKFMAIBEPYMFW-UHFFFAOYSA-N 403.485 1.983 50 50 HDGA Cc1ccc(N2C(=O)NC(=O)/C(=C/NNC(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1 223247743 ZNMQLLLJCACZBE-UVTDQMKNSA-N 409.358 1.305 50 50 HDGA O=C(CCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc([N+](=O)[O-])cc1 1885419 WGUOLEXIMOHTAO-AYKLPDECSA-N 412.362 1.884 50 50 HDGA COc1nc(C)nc(N/C(O)=N/S(=O)(=O)c2ccccc2OCCCl)n1 1532080 XOPFESVZMSQIKC-UHFFFAOYSA-N 401.832 1.521 50 50 HDGA biogenic,in-vitro COc1cccc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c1O 2313643 WRAFTPDVHFGIHS-LSHDLFTRSA-N 417.418 1.307 50 50 HDGA COC(=O)CN1C(=O)/C(=N\NC(=O)COc2ccccc2[N+](=O)[O-])c2ccccc21 9007618 HTXXANBVNVCDAP-UZYVYHOESA-N 412.358 1.014 50 50 HDGA O=C(COc1ccc(Cl)cc1Br)NNC(=O)C(=O)N1CCCCC1 2965554 LTNMGCVFZMWLET-UHFFFAOYSA-N 418.675 1.641 50 50 HDGA O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1ccc(I)o1 2840018 YCWFJSTXBKLKBE-CNHKJKLMSA-N 415.162 1.903 50 50 HDGA COc1cc(/C=N/NC(=O)CNc2nnc(O)nc2O)ccc1OCc1ccccc1 13638556 DJJFEUNOGZPJKF-LSHDLFTRSA-N 424.417 1.433 50 50 HDGA O=C(ON1C(=O)CCC1=O)[C@H](CCSSc1ccccn1)S(=O)(=O)O 114123889 FUHCFUVCWLZEDQ-VIFPVBQESA-N 406.463 1.076 50 50 HDGA CC(=NNC(=O)C[C@@H]1NC(Cc2ccccc2)=NNC1=O)c1ccc([N+](=O)[O-])cc1 252678036 CPNRBPJRYWYHTA-KRWDZBQOSA-N 408.418 1.469 50 50 HDGA C/C(N)=C(\C#N)C(=O)COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 254625363 QRDICMLIQYLTGQ-KWWMIRDASA-N 403.435 1.585 50 50 HDGA Cn1nc(C(=O)NNC(=O)N[C@H]2[C@@H]3c4ccccc4CC[C@H]32)c2ccccc2c1=O 772628912 JZYHXFRZPNSPCE-KZNAEPCWSA-N 403.442 1.606 50 50 HDGA O=C(CCl)NCCNC(=O)[C@@H]1CCCN(C(=O)C[C@H]2CCc3ccccc32)C1 1875386228 LJKQIUULDDUWKB-IAGOWNOFSA-N 405.926 1.816 50 50 HDGA CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NCc2ccc(Cl)cc2)C1 13322368 NAFFOMYXIOHRTG-ZDUSSCGKSA-N 418.972 1.397 50 50 HDGA Cc1ccc2c(c1)CC[C@H](C(=O)N1CCC[C@H](C(=O)NCCNC(=O)CCl)C1)O2 1875386610 VOYFYQKQLCOQKJ-FUHWJXTLSA-N 421.925 1.398 50 50 HDGA CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2c[nH]nc2-c2ccc(C)cc2)C1 13321172 ZOKLYWBGGWBQMF-SVZNOHIVSA-N 403.508 1.897 50 50 HDGA COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 4209765 OOOJFRNXVGDUOF-HYARGMPZSA-N 410.430 1.256 50 50 HDGA O=C(O)COc1ccccc1/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1 20100485 YIOPOTXRLGOGMB-OEAKJJBVSA-N 410.474 1.418 50 50 HDGA COC(=O)c1c(NC(=S)NNC(=O)c2cccnc2)sc(C(=O)N(C)C)c1C 17092723 PJOCHAUCELTFJR-UHFFFAOYSA-N 421.504 1.571 50 50 HDGA CC(C)c1ccc([C@@H](CNC(=O)[C@H]2CCN(C)S2(=O)=O)NC(=O)CCl)cc1 1875385921 FMUIRQIXZXJLPV-HZPDHXFCSA-N 415.943 1.356 50 50 HDGA C[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=N/NC(=O)c2ccccc2O)C[C@@H](C)O1 4738087 XYGLSQVVBOPISI-OVKBOSNOSA-N 421.457 1.778 50 50 HDGA COc1cccc(C(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@@H]3Br)c1 239173715 OMZQOXFLCMSYFW-WMLLRYHISA-N 409.232 1.992 50 50 HDGA COc1ccccc1[C@@H](CNC(=O)c1ccc2c(c1)C(=O)NCC2)NC(=O)CCl 1875385789 BLDKXPKGEGVNJO-QGZVFWFLSA-N 415.877 1.807 50 50 HDGA CN1CCO[C@@H](C(=O)N[C@@H](CNC(=O)CCl)c2ccc3ccccc3c2)C1=O 1875386005 GVTFXLUZZIVJRQ-WMZOPIPTSA-N 403.866 1.209 50 50 HDGA COc1ccc(C(=O)COC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@H]3Br)cc1 239433322 XMWQHFCXHPCYMB-YTKNBERCSA-N 409.232 1.992 50 50 HDGA NNC(=O)c1cc(I)c(O)c(I)c1 6566555 VTEWBWJTYCPLPR-UHFFFAOYSA-N 403.945 1.205 50 50 HDGA in-vitro CC(=NNC(=O)C[C@H]1NC(Cc2ccccc2)=NNC1=O)c1ccc([N+](=O)[O-])cc1 252678037 CPNRBPJRYWYHTA-QGZVFWFLSA-N 408.418 1.469 50 50 HDGA COc1cc(/C=N/NC(=O)Cc2nnc(N)s2)ccc1OC(=O)c1ccco1 2900199 AEXWTWMUHJMNBQ-DJKKODMXSA-N 401.404 1.634 50 50 HDGA COc1ccc(N([C@@H](C)C(=O)N/N=C2\C(=O)Nc3ccccc32)S(C)(=O)=O)cc1 1192236 YYNZOURHEHDJCY-LBPRGKRZSA-N 416.459 1.322 50 50 HDGA COc1ccccc1NC(=O)COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Br 239403328 RTOZDALXZCTOGM-SPLFTWIJSA-N 424.247 1.748 50 50 HDGA COc1cc(C=O)c(B(O)O)cc1OCc1c(C)nn(Cc2ccccc2)c1Cl 2325854323 XPBOYQAIYFIYDK-UHFFFAOYSA-N 414.654 1.973 50 50 HDGA O=C(NNC(=S)NC[C@@H](Br)CBr)c1ccccc1O 2797353 LBVOTGSUEWIDPP-ZETCQYMHSA-N 411.119 1.660 50 50 HDGA COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 2532859 OBUKSVFOUUOLGL-SSDVNMTOSA-N 401.419 1.601 50 50 HDGA Cc1cc2c(c(=O)o1)[C@H](c1ccccc1OC(=O)N1CCOCC1)C(C#N)=C(N)O2 718360 SZHXVXOCKSLHDI-QGZVFWFLSA-N 409.398 1.997 50 50 HDGA NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2ccc(Br)o2)cc1 2855461 LCWQUHMXFPMYBO-UHFFFAOYSA-N 419.282 1.321 50 50 HDGA CCOC(=O)c1ccc(N2C(=O)C[C@H](NNC(=O)CCc3ccccc3)C2=O)cc1 100183287 FRIWJJZQGJUGOW-SFHVURJKSA-N 409.442 1.749 50 50 HDGA COc1cc(C(=O)NCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc(OC)c1OC 1922253 PQOMYHBUHGSZLX-LSFURLLWSA-N 415.402 1.321 50 50 HDGA CC(C)(C)OC(=O)N1CCO[C@@H](CC(=O)NCCSSCCC(=O)O)C1 1875388806 QUZNERMIVPWZFT-LBPRGKRZSA-N 408.542 1.985 50 50 HDGA [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCBr 606303185 LTHQYKLNICEFNE-UHFFFAOYSA-N 414.297 1.791 50 50 HDGA C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc2ccccc2c1 13896797 WDAJLGNGIQIDAO-YDZHTSKRSA-N 404.430 1.127 50 50 HDGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(F)c(F)c1 2082931234 YEGJZIXRCYVNBI-LBPRGKRZSA-N 407.398 1.657 50 50 HDGA O=C(CCl)N[C@@H]1c2ccccc2C[C@H]1NC(=O)C(=O)NCc1ccc(F)cc1 1875383043 DFVYGEPXZFSVJO-SJLPKXTDSA-N 403.841 1.579 50 50 HDGA C/C(=N\NC(=O)c1ccc(OC[C@@H](O)CN2CCOCC2)cc1)c1ccc(O)cc1 19781768 SVOBHJJOYUYBNA-NGIIGVMLSA-N 413.474 1.618 50 50 HDGA COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1Cn1cnc([N+](=O)[O-])n1 19800554 UNSKYWKMAIHTJL-ODCIPOBUSA-N 424.373 1.736 50 50 HDGA C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc2ccccc12 5024353 MPGHKOZOGLXPKL-YDZHTSKRSA-N 404.430 1.127 50 50 HDGA O=C(O)CCSSCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 6185738 LUKYYZVIDAWYMZ-MJVIPROJSA-N 407.583 1.685 50 50 HDGA in-vitro COc1cc([C@@H]2CC(=O)NC(SCC(N)=O)=C2C#N)cc(Br)c1O 9088102 MOIPNNFUTYWVCD-QMMMGPOBSA-N 412.265 1.720 50 50 HDGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc2[nH]ccc2c1 2082931250 JPEOFMHHBZAEIV-OAHLLOKOSA-N 410.455 1.860 50 50 HDGA CCN1C(=O)C(=NNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c2ccccc21 238899665 HAIIEQRHVRGWMG-UHFFFAOYSA-N 409.471 1.962 50 50 HDGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc2[nH]ccc2c1 2082931249 JPEOFMHHBZAEIV-HNNXBMFYSA-N 410.455 1.860 50 50 HDGA CS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2ccc(Br)cc2F)C1 17083316 PGWFOLLACLKBKP-SXGUVYOMSA-N 406.277 1.710 50 50 HDGA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NNC(=O)c1ccc2ccccc2c1 1441817370 PBBWVOJUBGAGGS-SFHVURJKSA-N 402.410 1.742 50 50 HDGA CCOC(=O)CN1C(=O)/C(=N\NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c2ccccc21 6871900 QUINCZNYNNTTPI-UZYVYHOESA-N 410.386 1.947 50 50 HDGA CC(C)(C)OC(=O)N1CCN(CC(=O)NCCSSCCC(=O)O)C(=O)C1 1875388748 OXOBHZSEILPEJS-UHFFFAOYSA-N 421.541 1.038 50 50 HDGA O=C(NNC(=S)NC[C@H]1CCCO1)c1ccccc1I 1118799 ROJOQUPNPSPTCR-SECBINFHSA-N 405.261 1.579 50 50 HDGA O=C(O)COc1ccccc1/C=N/NC(=O)Cn1nnc(-c2ccccc2Cl)n1 1190397 FXNDXFCEVGNAKJ-AWQFTUOYSA-N 414.809 1.607 50 50 HDGA COc1ccc(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)cc1OCCN1CCOCC1 17090310 VEJCDCBPNHKMQM-LJLZWOEMSA-N 415.490 1.608 50 50 HDGA C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCSSCCC(=O)O 1875388687 LWOMMLONUQZFSG-SNVBAGLBSA-N 401.466 1.685 50 50 HDGA CN(CCCC(=O)NNC(=O)c1ccco1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 2862500 VOOFCQSDLZYIQU-UHFFFAOYSA-N 410.408 1.050 50 50 HDGA COC(=O)c1ccccc1NC(=O)NNC(=O)[C@@H](C)n1cc([N+](=O)[O-])c(OC)n1 12380722 DGAYIVDOEFHFQX-SECBINFHSA-N 406.355 1.000 50 50 HDGA COc1ccccc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C 2082945809 DUYFXLRYCSZJSB-ZDUSSCGKSA-N 401.444 1.387 50 50 HDGA CCOc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4210325 RKOBQPXUSXZDNM-HZHRSRAPSA-N 424.457 1.647 50 50 HDGA N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)N(CC(=O)O)c1ccccc12 8955434 XGZWGOSLLZYGPG-QFIPXVFZSA-N 415.361 1.597 50 50 HDGA O=C1[C@H]2[C@H](C(=O)N1C[C@H]1CCCO1)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239274840 ASXVCDWGBDBHTH-DNOVGRLMSA-N 407.102 1.943 50 50 HDGA CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)C1 13320602 NYNJTTFBNCSQLN-SUDUWZNWSA-N 401.872 1.581 50 50 HDGA CN(C)c1ccc([Si](O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 169818534 PUDXFEVJPREIGF-UHFFFAOYSA-N 405.618 1.844 50 50 HDGA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl 245255620 JGDVFKPDACVJQU-VWYCJHECSA-N 400.950 1.153 50 50 HDGA CCOCCCNC(=S)NNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1 13959919 ZUNRNGCFGAPRHC-UHFFFAOYSA-N 406.468 1.375 50 50 HDGA O=C(CCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc([N+](=O)[O-])cc1 32565803 WGUOLEXIMOHTAO-UHWBUFEVSA-N 412.362 1.884 50 50 HDGA Cn1c(C(=O)NCCNC(=O)CCl)cc(Br)c1Br 1875364888 XEQRZTWGMHRQLS-UHFFFAOYSA-N 401.486 1.635 50 50 HDGA COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)c1 8816989 JXOVFAMVZGZLTC-SRZZPIQSSA-N 404.390 1.672 50 50 HDGA O=Cc1c(OCC(=O)NCc2ccccc2COc2ccccc2)cccc1B(O)O 2325826321 YFLAEXBLDOVOII-UHFFFAOYSA-N 419.242 1.453 50 50 HDGA N#CCC(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccccc1 5317276 DLXROXZWIKDSON-GJQHCVRFSA-N 406.358 1.711 50 50 HDGA CC1(C)NC(=O)C[C@H]1C(=O)N(CCNC(=O)CCl)Cc1cccc(Cl)c1 1875383818 FHMLMNQQIZRUBZ-AWEZNQCLSA-N 400.306 1.938 50 50 HDGA COc1cc(C(=O)NCC(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc(OC)c1OC 1879123 JTXUXLBFWOYTGE-UFFVCSGVSA-N 416.390 1.501 50 50 HDGA COc1cccc(C(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4[C@@H](Br)[C@@H]2C[C@@H]43)c1 239173714 OMZQOXFLCMSYFW-QAKAVFCJSA-N 409.232 1.992 50 50 HDGA O=C(NNc1nc2ccccn2n1)Nc1cc(S(=O)(=O)N2CCCC2)ccn1 797675304 MDAXNAPWUFJRCZ-UHFFFAOYSA-N 402.440 1.057 50 50 HDGA Cn1nc(C(=O)NNC(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)c2ccccc2c1=O 772628911 JZYHXFRZPNSPCE-FGTMMUONSA-N 403.442 1.606 50 50 HDGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1C(=O)O 2082943341 IJDDQFZJMUAWJQ-GFCCVEGCSA-N 415.427 1.077 50 50 HDGA CCn1c(CCC(=O)NNc2cncnc2)nc2cc(S(=O)(=O)N(C)C)ccc21 408517447 IHJBYEHSOYMFNU-UHFFFAOYSA-N 417.495 1.172 50 50 HDGA COc1ccccc1NC(=O)COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1C[C@@H]32 239403326 RTOZDALXZCTOGM-ANRWCUABSA-N 424.247 1.748 50 50 HDGA Cn1nc(C(=O)NNC(=O)N[C@@H]2[C@H]3CCc4ccccc4[C@H]32)c2ccccc2c1=O 772628915 JZYHXFRZPNSPCE-RCCFBDPRSA-N 403.442 1.606 50 50 HDGA CCOC(C)(OCC)C(=O)NNC(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C 170610613 ANJDPURTLVXEFW-UHFFFAOYSA-N 418.498 1.375 50 50 HDGA COc1ccccc1NC=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C(C#N)=C1C 2082945808 DUYFXLRYCSZJSB-CYBMUJFWSA-N 401.444 1.387 50 50 HDGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(-c3ccccc3)cc2)n(C)c1=O 1475031 USNBVGKNUVPJET-WYMPLXKRSA-N 416.441 1.251 50 50 HDGA biogenic O=C(CI)Nc1ccc(C(=O)ON2C(=O)C=CC2=O)cc1 2555350 VVHIDZFWAXAPBT-UHFFFAOYSA-N 400.128 1.057 50 50 HDGA in-vitro Cc1cc2c(c(=O)o1)[C@@H](c1ccccc1OC(=O)N1CCOCC1)C(C#N)=C(N)O2 718359 SZHXVXOCKSLHDI-KRWDZBQOSA-N 409.398 1.997 50 50 HDGA CC(C)[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br 239222055 UHELJJROQHDVDG-SSPWVROTSA-N 423.101 1.874 50 50 HDGA COc1cc(C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 1955557 BPBFRLOVKYXPKX-UFFVCSGVSA-N 416.390 1.501 50 50 HDGA O=C(CI)Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1 72400488 BQWBEDSJTMWJAE-UHFFFAOYSA-N 402.144 1.281 50 50 HDGA in-vitro C#CCNS(=O)(=O)c1ccc(C(=O)NCCSSCCC(=O)O)cc1 1875388463 BWWNCZYYMXMAED-UHFFFAOYSA-N 402.519 1.184 50 50 HDGA O=C(O)CCC(=O)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1 4654660 LIRCDOVJWUGTMW-GXFFZTMASA-N 423.205 1.325 50 50 HDGA biogenic,in-vitro COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4210892 OFDOXTRFOHGKRA-HYARGMPZSA-N 410.430 1.256 50 50 HDGA CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(B(O)O)c(F)c2)CC1 230551635 ZXQWWGCGYTUILW-UHFFFAOYSA-N 417.384 1.680 50 50 HDGA CC(=O)N1CCO[C@@H](C(=O)N(CCNC(=O)CCl)Cc2cccc(Cl)c2)C1 1875386295 MFEGAURYYNGKNT-MRXNPFEDSA-N 416.305 1.271 50 50 HDGA NS(=O)(=O)c1ccc(NC(=S)NNC(=O)Cc2c(F)cccc2Cl)cc1 2857398 JTRBKNSCZWPRNF-UHFFFAOYSA-N 416.887 1.687 50 50 HDGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc2c(c1)OCO2 2082929079 HWBYSHSSGBWCRW-ZDUSSCGKSA-N 415.427 1.107 50 50 HDGA O=C(O)CCSSCCNC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1875388913 VIVPHBWIXLNKCM-UHFFFAOYSA-N 421.884 1.950 50 50 HDGA Cc1ccc(S(=O)(=O)NCCC(=O)NNc2nc(-c3ccncc3)no2)cc1C 110381062 FPBKMMNBFTVSTR-UHFFFAOYSA-N 416.463 1.560 50 50 HDGA COc1ccc(O)c(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c1 3081753 WZWWQCTUWQJSFR-LSHDLFTRSA-N 417.418 1.307 50 50 HDGA CCOC(=O)N(NC1=NS(=O)(=O)c2ccccc21)S(=O)(=O)c1ccc(C)cc1 2854201 VSUDNAGOVAGLAL-UHFFFAOYSA-N 423.472 1.796 50 50 HDGA CCOC(=O)c1ccc(NC(=O)NNC(=O)COc2ccc3c(c2)OCO3)cc1 2858299 MVRKAERCLGGWIJ-UHFFFAOYSA-N 401.375 1.824 50 50 HDGA NNC(=O)c1ccc(C2(c3ccc(C(=O)NN)cc3)OC(=O)c3ccccc32)cc1 4015440 HIAKHQYORGQNJF-UHFFFAOYSA-N 402.410 1.356 50 50 HDGA CS(=O)(=O)N1CCC(C(=O)NNC(=S)Nc2cccc3ccccc23)CC1 4998963 DWTYVJMLIGBIQZ-UHFFFAOYSA-N 406.533 1.829 50 50 HDGA O=C(OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O 100014871 XQBLBHYWXZNCJZ-UHFFFAOYSA-N 410.290 1.322 50 50 HDGA O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)Nc1nnc(-c2ccccc2)s1 4229825 CYBBCNVPJXONHC-GIJQJNRQSA-N 412.387 1.908 50 50 HDGA O=C(CCl)NCc1ccc(CNC(=O)[C@]2(C3CCCC3)CCNC2=O)c(F)c1 1875386225 LIYGBFUDAYOZQY-FQEVSTJZSA-N 409.889 1.993 50 50 HDGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(F)c(F)c1 2082931233 YEGJZIXRCYVNBI-GFCCVEGCSA-N 407.398 1.657 50 50 HDGA O=C(CCl)N[C@@H]1CN(C(=O)Cn2nnc3c2CCCC3)C[C@H]1c1ccccc1 1875383300 OBEKUVPFRSBNMP-DOTOQJQBSA-N 401.898 1.507 50 50 HDGA O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ncccn1 239173967 PADHABJMXCQDJV-JQRWTQJCSA-N 401.058 1.759 50 50 HDGA COc1ccc(/C=N/NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C(=O)O)c1OC 2896660 OCQYFOHUIHJQHW-QGMBQPNBSA-N 418.318 1.982 50 50 HDGA CCOC(=O)[C@@H]1C(=O)NC(SCC(N)=O)=C(C#N)[C@@H]1c1ccccc1OCC 2310501 WBLNACKCVLIIFL-HOTGVXAUSA-N 403.460 1.432 50 50 HDGA CC(O)=C1C=CC(=N/C=C2\C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1 334158509 SLBNGQATDQTNRJ-CCZRAASYSA-N 413.455 1.665 50 50 HDGA CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NNC(=O)c1nnc(O)c2ccccc12 934903434 VCAKTVVTGDJHQK-KRWDZBQOSA-N 405.414 1.070 50 50 HDGA O[Si](O[Si](O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 195780884 MYZTUAOLAYIKSJ-UHFFFAOYSA-N 414.609 1.501 50 50 HDGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(C(=O)O)c1 2082945807 ZVRRVYFNWBEPHY-CQSZACIVSA-N 415.427 1.077 50 50 HDGA CC(O)=C1C=CC(=NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)C=C1 2082943333 SLBNGQATDQTNRJ-INIZCTEOSA-N 413.455 1.665 50 50 HDGA COc1ccccc1C(=O)NC(=S)NNC(=O)CCC(=O)NCc1ccccc1 5065085 ITLYHFTWBQPIDB-UHFFFAOYSA-N 414.487 1.427 50 50 HDGA Cc1ccc2c(c1)CC[C@@H](C(=O)N1CCC[C@H](C(=O)NCCNC(=O)CCl)C1)O2 1875386612 VOYFYQKQLCOQKJ-WMZOPIPTSA-N 421.925 1.398 50 50 HDGA C[C@H](Cl)C(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1 1875364139 JGJXSZYDYJALGT-LBPRGKRZSA-N 423.760 1.994 50 50 HDGA COc1nn([C@H](C)C(=O)NNC(=S)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-] 2852770 PBRCNPODPYVAIK-SECBINFHSA-N 412.859 1.710 50 50 HDGA COc1cc(/C=N/NC(=O)CCn2nc(C)c(Cl)c2C)ccc1OCC(N)=O 2783779 PGSMDLBROWKDQS-ZVBGSRNCSA-N 407.858 1.566 50 50 HDGA COc1ccc(C(=O)NNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC 2867190 QMWASHQJLAQPIX-UHFFFAOYSA-N 404.404 1.561 50 50 HDGA CCn1ncc(NC(=S)NNC(=O)c2nn(C)c(C)c2Br)c1C 2802493 JJGDTTFFLUDVSJ-UHFFFAOYSA-N 400.306 1.647 50 50 HDGA O=C(N/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 8456141 PQPABXQGXMFUSH-FMQZQXMHSA-N 400.307 1.810 50 50 HDGA COc1ccc(CCNC(=O)C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1OC 2902868 GSFGPJRMODUIHY-CIAFOILYSA-N 400.391 1.421 50 50 HDGA Nc1nonc1C(=O)N/N=C/c1cc(Br)cc(Br)c1O 1231423 QGWFWGHJJXSMNJ-LZWSPWQCSA-N 405.006 1.646 50 50 HDGA O=C(NNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1cccnc1 1232289 CEMLTPZQLVBCRA-LJQANCHMSA-N 414.421 1.750 50 50 HDGA CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1ccc(O)cc1C 340880415 WBTUHPYDEJNUPJ-LWLPBDFMSA-N 401.444 1.231 50 50 HDGA CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(O)=NC(C)=C2C#N)cc1 5047808 ISKUZEMGUHSVCZ-AWEZNQCLSA-N 402.354 1.992 50 50 HDGA COc1cc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NN)cc(OC)c1OC 1920284 RSLQDOXSPUHXSR-RIYZIHGNSA-N 416.390 1.381 50 50 HDGA CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 4229847 GYTPDYHNGACROT-FSJBWODESA-N 415.446 1.991 50 50 HDGA CC1=C(C#N)C(=O)[N+]([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(O)cc1C 2082943369 WBTUHPYDEJNUPJ-ZDUSSCGKSA-N 401.444 1.231 50 50 HDGA N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@@]12C(=O)N(CC(=O)O)c1ccccc12 8925937 JWACWKMCCGOYDT-FQEVSTJZSA-N 419.422 1.942 50 50 HDGA CC1(C)C[C@H](C(=O)NCCCNC(=O)CI)C(C)(C)N1O 2539313 YNFHSRKZVIMLQZ-SNVBAGLBSA-N 411.284 1.312 50 50 HDGA Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(C(=O)O)s2)c1-c1ccccc1 2928106 ONXMDGKWELRPRG-UFWORHAWSA-N 424.402 1.423 50 50 HDGA CCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 2553806 XEUAUUSOHNIYMG-FSJBWODESA-N 415.446 1.991 50 50 HDGA COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1 1208603 ZJBRFDOLQRVSHM-SRZZPIQSSA-N 404.390 1.672 50 50 HDGA O=C(O)Cc1ccc(S(=O)(=O)NNC(=O)c2cccc(OC(F)F)c2)cc1 748643316 QVYTWVDZSCSHQS-UHFFFAOYSA-N 400.359 1.538 50 50 HDGA C#CCN1C(=O)[C@]2(C(C#N)=C(N)Nc3nc(SCC)[nH]c(=O)c32)c2ccccc21 4625224 RLNNAHCXRAMATD-FQEVSTJZSA-N 404.455 1.267 50 50 HDGA COc1ccc(/C=N\NC(=O)c2[nH]ncc2I)cc1OC 32203230 MPPCWKYWVWTTGX-UUASQNMZSA-N 400.176 1.795 50 50 HDGA O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(O)cc1 4283252 QRONTRKTYNKCMC-DJKKODMXSA-N 423.210 1.877 50 50 HDGA CCOC(=O)C(C[C@@H](Br)CBr)(NC(C)=O)C(=O)OCC 3075374 HGRIJVNTCSZSGM-SECBINFHSA-N 417.094 1.536 50 50 HDGA Cc1cc(CO)nc(NNC(=O)C(=O)Nc2ccc(Oc3cccc(C#N)c3)nc2)n1 1875353151 KWEDKVJCHRVIJL-UHFFFAOYSA-N 419.401 1.418 50 50 HDGA O=C(Cl)CCC(CCC(CCC(=O)Cl)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] 104253276 JHMSIAKCKGGMDM-UHFFFAOYSA-N 419.130 1.357 50 50 HDGA CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O 239222054 UHELJJROQHDVDG-QTHMNDIVSA-N 423.101 1.874 50 50 HDGA CCn1c(CCn2nc(C)c(Br)c2C)nnc1SCC(=O)NN 2568945 SLYNVYXYTGWICS-UHFFFAOYSA-N 402.322 1.199 50 50 HDGA CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1 4287063 DSBQUISZFATBAP-FSJBWODESA-N 413.430 1.819 50 50 HDGA O=C(CCNC(=O)c1ccc2nn[nH]c2c1)NNc1cccc(-c2cccnc2)n1 1875350678 WWVFTXVGNKJRRW-UHFFFAOYSA-N 402.418 1.678 50 50 HDGA O=C(NNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1cccnc1 1232288 CEMLTPZQLVBCRA-IBGZPJMESA-N 414.421 1.750 50 50 HDGA C#CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)c2ccccc21 4728070 PEQPCBOAPVZRCG-XMMPIXPASA-N 408.417 1.891 50 50 HDGA C=CC(=O)N(C)c1ccc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1 1875373930 UWXXLPFYTRUZJC-UHFFFAOYSA-N 405.414 1.157 50 50 HDGA O=C(COc1ccc(Br)cc1)NNC(=O)[C@H]1COc2ccccc2O1 817934 ROJMVELETVOBJC-OAHLLOKOSA-N 407.220 1.815 50 50 HDGA O=C1CN(C(=O)c2nc[nH]c2C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c2ccccc2N1 16134261 LQSWCFCCIYJBTK-QPSGOUHRSA-N 423.345 1.274 50 50 HDGA