smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccc(OC)c(OC)c3)c2)cc1	102999072	XFIGAFXOWHMBSA-UHFFFAOYSA-N	542.570	1.704	50	40	KDGB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c(OC)c1	408689929	ZRINFTNPQSWDNO-NRHSGRHJSA-N	574.222	1.963	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)ccc1OCC(N)=O	408993362	WGJLAXCJXQVREQ-YJHJRWQXSA-N	508.535	1.660	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCl)CCCl)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	104084633	GXHKPILZOLEJQJ-HJWMYCFHSA-N	598.480	1.154	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(=O)N(C)C	12911412	LQEYVFMRWJVOJO-PCLIKHOPSA-N	518.592	1.337	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)N[P@@](=O)(NCCCO)N(CCCl)CCCl)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	150395494	YSMWTXUHFBZCCS-XAXIXAHMSA-N	705.529	1.276	50	40	KDGB	
COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	2639209	VHLLJUWDBLXIGH-UHFFFAOYSA-N	504.348	1.627	50	40	KDGB	
Cc1cc(Cl)ccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O	20212427	AVCJSVHAOMJWPC-AFUMVMLFSA-N	523.011	1.802	50	40	KDGB	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@+](C)(Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C1	1775953458	KINAEBJVJLCQDX-ZKWPBNQLSA-O	980.647	1.603	50	40	KDGB	
CCOC(=O)C1=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1	1758891	AZDCSESOKAQYIM-UDKWZTAFSA-N	519.495	1.717	50	40	KDGB	
C/C=C1\NC(=O)[C@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	245190539	OHRURASPPZQGQM-RKOGWWSCSA-N	540.708	1.430	50	40	KDGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)NNC(=O)c1ccc(Br)cc1	408651793	DYZOCAHTZRYESO-CYBMUJFWSA-N	537.754	1.600	50	40	KDGB	
O=S1(=O)C[C@H](I)[C@H](SS[C@@H]2CS(=O)(=O)C[C@H]2I)C1	100848138	GJTATOOASOZDBR-ULAWRXDQSA-N	554.256	1.569	50	40	KDGB	
C/C=C1\NC(=O)[C@@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	103055792	OHRURASPPZQGQM-WISGABJPSA-N	540.708	1.430	50	40	KDGB	
O=C(CSn1nnnc1-c1ccccc1)N/N=C/c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1	408730644	GTCUFJBJGQRMSH-PCLIKHOPSA-N	553.605	1.568	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1OC	408803972	BIPHDYOPWMBTKP-UHBFCERESA-N	535.557	1.669	50	40	KDGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	70701064	IKYZZALDZYIJLW-KMWCQCMPSA-N	512.556	1.353	50	40	KDGB	
CC(=O)OC[C@H]1O[C@H](O[C@@]2(CCl)O[C@@H](CCl)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1Cl	70665075	WBOCSUAOZWICQT-UDZGKPBXSA-N	607.820	1.198	50	40	KDGB	
COc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)c1	28213328	FTBPQXODONDLOR-RVWJGDDESA-N	518.592	1.286	50	40	KDGB	
O=C(O)c1ccccc1/C=N/NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	100441379	JVSAKXKATZXWRZ-NWJFTTBMSA-N	556.622	1.599	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccccc1/C=N\NC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1	104030621	NVJGSSJZUFWVMC-ZPQYVGTBSA-N	536.592	1.646	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)N3CCN(c4ccccc4OC)CC3)o2)cc1	408809291	RGSAKURDTLQNLY-MZFJOGFUSA-N	604.620	1.519	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccccc2)ccc1OC(C)=O	409375481	LLHMKODTHHGBNQ-UIOOFZCWSA-N	652.565	1.851	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(C)cc1C	3769884	JMBSHYOSBGZWBN-XQJRBFNUSA-N	504.543	1.857	50	40	KDGB	
CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cc(Br)c(O)c(OC)c1	8873272	OQVIKJPWAXEUCR-ODCIPOBUSA-N	508.337	1.315	50	40	KDGB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)cc1	59960542	BJFZGZWUUWACSF-OGLMXYFKSA-N	524.599	1.943	50	40	KDGB	
COc1ccc(OC)c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	408677816	FEPFJNHARPFXNH-QHQVIKIASA-N	574.222	1.963	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(OCC(=O)OC)c(OC)c2)c(OC)c1	408956675	RNMRQMUHYJRYGU-BGXXNGLISA-N	584.582	1.976	50	40	KDGB	
O=C(COc1nsnc1N1CCOCC1)N/N=C/c1cc(I)c(O)c(I)c1	8397255	VUHUJWMLEVJXJS-CNHKJKLMSA-N	615.191	1.819	50	40	KDGB	
CCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1	12568608	SVUNLBQDJXNGBQ-WGDIFIGCSA-N	515.611	1.974	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(OC)c1	408922597	GAWOGALDZZTUAY-FAPJBXQOSA-N	572.487	1.937	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc(Br)c1OCC(=O)N1CCOCC1	409172353	CTZSMSOGLIRWGI-OKCVXOCRSA-N	621.485	1.912	50	40	KDGB	
O=C(COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1)NNC(=O)c1ccc(Br)cc1	103050043	PLPSNIQXXKBGJI-TZIWHRDSSA-N	576.425	1.731	50	40	KDGB	
CC(=O)Nc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	408685766	RGZFBRARYQJZOZ-YWALVYIISA-N	571.222	1.905	50	40	KDGB	
COC(=O)C1=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1	8817462	VVEHXXIJCBDXEY-JIARHERNSA-N	505.468	1.327	50	40	KDGB	
COc1ccc(CNC(=O)C(=O)N/N=C/c2cc(Br)c(OCC(=O)N3CCOCC3)c(OC)c2)cc1	409161626	WRHVDIBIIHEPCG-MZJWZYIUSA-N	563.405	1.470	50	40	KDGB	
CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1	2400627	RQRZZJDAVHTRCV-UBXANZILSA-N	539.639	2.000	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc(Br)cc1	408864640	YUDAWIDGKHEQLM-ZVHZXABRSA-N	553.435	1.603	50	40	KDGB	
O=C(COC(=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccc(Br)cc1	408671443	YCSCJIFLDFGHLY-ZDUSSCGKSA-N	505.281	1.715	50	40	KDGB	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1ccc(OCC(N)=O)c(Br)c1	409001473	IOOYSCXWKPVUAO-LLKDONKNSA-N	622.473	1.082	50	40	KDGB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	100343525	PFVRCZRFXAKLPT-UHFFFAOYSA-N	536.676	1.887	50	40	KDGB	
Cc1ccc(C)c(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1	20208249	QEWPUSJRQJDXCZ-MFKUBSTISA-N	502.593	1.457	50	40	KDGB	
CCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1	12568607	SVUNLBQDJXNGBQ-QLXKLKPCSA-N	515.611	1.974	50	40	KDGB	
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	102994627	SWGMCFWDZVDQIM-UHFFFAOYSA-N	555.704	1.011	50	40	KDGB	
COc1cccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1O	100371558	NFXLWKCLVFHXNS-XBIXJXDHSA-N	558.638	1.615	50	40	KDGB	
Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1	408655768	MCHKIXIODDCIOR-MRXNPFEDSA-N	517.336	1.255	50	40	KDGB	
O=c1[nH]c(=O)n(C[C@H](Br)CBr)c(=O)n1C[C@H](Br)CBr	3097984	AIWSPAYTQVIWSP-PHDIDXHHSA-N	528.821	1.015	50	40	KDGB	
CC1(C)SSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1	27309915	MCMMCRYPQBNCPH-HIGZBPRKSA-N	645.804	1.112	50	40	KDGB	
C/C(=N\NC(=O)c1ccc(N/N=C(\C)c2ccc(S(N)(=O)=O)cc2)cc1)c1ccc(S(N)(=O)=O)cc1	97980821	HSEGMAJNTDDSSD-JQMRRPHZSA-N	528.616	1.972	50	40	KDGB	
NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12	102777594	BMUZNDZVPSIZIT-QFIPXVFZSA-N	544.543	1.409	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)c(OC)c1	408921998	DDXKLBBRVNTAHU-FAPJBXQOSA-N	543.489	1.648	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)ccc1OCC#N	409005002	YQEKUCYGNUHCTH-CDCWNZRFSA-N	569.615	1.756	50	40	KDGB	
O=C(N[C@H](CSSC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O)c1ccc([N+](=O)[O-])cc1	4403621	UVYFOLWELOVJQB-IYBDPMFKSA-N	538.516	1.951	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(OC)cc1	3764692	FFEMOERUAWVSMX-JCAJYURWSA-N	518.551	1.118	50	40	KDGB	
COc1ccc(OC)c(N(CC(=O)NN=C2C(=O)Nc3ccc(Br)cc32)S(C)(=O)=O)c1	408781476	SQBARRYTUYBIKB-UHFFFAOYSA-N	511.354	1.705	50	40	KDGB	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)c1	103895269	PDWMDHKHTWYURC-WSSSDRMFSA-N	548.618	1.294	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccco2)ccc1OC(C)=O	409381782	NHGPQXHUDHDDIC-ZEQRLZLVSA-N	642.526	1.444	50	40	KDGB	
O=C(N/N=C/c1cccs1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	13895890	LHIRDRZAGMTUJD-UYSKRRQASA-N	518.642	1.962	50	40	KDGB	
CC(=O)Nc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	408685765	RGZFBRARYQJZOZ-VTAJJLHNSA-N	571.222	1.905	50	40	KDGB	
CC(=O)Oc1ccc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc1	409003562	SRESLYZKPUZOBS-GAGUDYQVSA-N	528.562	1.381	50	40	KDGB	
CC(C)CN1C(=O)c2ccc(C(=O)NNC(=O)[C@H](C#N)C(=O)c3ccc4c(c3)C(=O)N(CC(C)C)C4=O)cc2C1=O	101812991	SWGOVKLMPRQCIA-JOCHJYFZSA-N	557.563	1.974	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	408689464	RYKHIEHFNQHQTG-OYLACBDBSA-N	605.667	1.811	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c(OC)c1	408950119	GKGYQLBGGPJJQI-BKAOESSVSA-N	540.529	1.879	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(Br)c1OCC(=O)O	408996895	BIIQDZZAWHDKNU-LLKDONKNSA-N	653.483	1.690	50	40	KDGB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(C(=O)OC)cc2)C=3C(=O)OC(C)C)cc1	1895567	XUEWSHYJHZGAKK-YRUATGHUSA-N	559.600	1.862	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1OC	408798426	FCSFZUVSTROPHW-ACXHZZMFSA-N	549.584	1.978	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(OC)c1	408923620	JUEJILDICPBEJX-IXXWKOJVSA-N	558.460	1.547	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC	15978316	KKILWUXKYAZOQA-MRXNPFEDSA-N	525.605	1.336	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(OC)cc1	3764647	KJBAUIHVYNBRSK-JCAJYURWSA-N	518.551	1.118	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1	409382743	QKIGTVBXWMCKAH-LEWJYISDSA-N	506.467	1.992	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)cc1	3770000	YOSWEHHGURGTHT-JAORQVBISA-N	502.552	1.418	50	40	KDGB	
O=C(CI)OCC(COC(=O)CI)OC(=O)CI	4748393	NSGOBVLOLGZLSI-UHFFFAOYSA-N	595.893	1.290	50	40	KDGB	
CS(=O)(=O)OCCN1CCC2(CC1)SSC1(CCN(CCOS(C)(=O)=O)CC1)S2	73333800	KLSHDGDACAQISE-UHFFFAOYSA-N	506.759	1.651	50	40	KDGB	
COc1cc(NS(=O)(=O)c2cc(C(=O)NNC(=O)c3n[nH]c(=O)c4ccccc34)ccc2OC)cc(OC)c1	102992920	BRICLJQYNJGBBO-UHFFFAOYSA-N	553.553	1.825	50	40	KDGB	
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NNC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1	102909076	XFZWZIMLBOPRCS-UHFFFAOYSA-N	523.420	1.178	50	40	KDGB	
COc1cccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	408689055	XXYBRLNAITYQFZ-OOLZNYFQSA-N	544.196	1.955	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1cccc(C)c1	8756141	FEMQQMLSXUCORJ-JAORQVBISA-N	502.552	1.418	50	40	KDGB	
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCC(=O)NNC(=O)c2ccc3ccccc3c2O)O1	25075076	LVGQMCIFQGGCOD-JTLUYSSBSA-N	502.520	1.720	50	40	KDGB	
Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	103026593	NRALXFLJYLLFNG-UHFFFAOYSA-N	600.727	1.535	50	40	KDGB	
O=C(N[C@H](CSSC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O)c1ccc([N+](=O)[O-])cc1	4403625	UVYFOLWELOVJQB-HZPDHXFCSA-N	538.516	1.951	50	40	KDGB	
COc1cccc(/C=N/NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1OCC(=O)NCc1ccccc1	408603823	HEIBLZAVHNLVHF-FJEPWZHXSA-N	518.526	1.886	50	40	KDGB	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)cc1	408828276	LUKWDTKBMRAOGS-YSKZSDKNSA-N	532.619	1.674	50	40	KDGB	
COc1ccc2c(c1)/C(=N/NC(=O)CCCCCC(=O)N/N=C1/C(=O)Nc3ccc(OC)cc31)C(=O)N2	18227723	CHWIROQLNANTBZ-UHFFFAOYSA-N	506.519	1.899	50	40	KDGB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccccc3O)C2=O)SC1=S)NNC(=O)c1ccccc1O	150441418	YICZLAXUXMFHAJ-FMQUCBEESA-N	674.764	1.032	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C/c1ccccc1/C=N\NC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1	104030609	NVJGSSJZUFWVMC-UNUUCDDRSA-N	536.592	1.646	50	40	KDGB	
N#C/C(=C/c1cc(I)c(OCC(=O)O)c(I)c1)C(=O)NC(N)=O	409241640	KWEQXLGVXUJJJP-XFSBKJJWSA-N	541.039	1.461	50	40	KDGB	
CCCOc1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1OC	13004914	FCJGHUCMTLISLI-UHFFFAOYSA-N	518.592	1.412	50	40	KDGB	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1	15934956	UHTHTRKDRDVHLD-INIZCTEOSA-N	513.667	1.149	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1cc(OC)c(OC)c(OC)c1	100971600	FYDIZLUEXLGGEB-KPLVRAHFSA-N	586.627	1.248	50	40	KDGB	
C/C=C1/NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	254096185	OHRURASPPZQGQM-HHZVYOTISA-N	540.708	1.430	50	40	KDGB	
Cc1ccc(N2C[C@H](C(=O)OCC(=O)NNC(=O)COc3ccc(Br)cc3)CC2=O)cc1	13987418	DQWJDXPVOYGEHW-OAHLLOKOSA-N	504.337	1.880	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)S(C)(=O)=O)c(OC)c1	28213386	VLFMGNSTMYKQOU-ZMOGYAJESA-N	506.581	1.524	50	40	KDGB	
COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1C	38151087	AFCTVZPARIDDFS-FYJGNVAPSA-N	534.573	1.345	50	40	KDGB	
COC(=O)[C@@]1(Br)[C@@H]2O[C@@H]([C@@H](Br)[C@@H]2Br)[C@@]1(Br)C(=O)OC	169518988	GMDZKKHQHNONFC-WFLKFGGXSA-N	529.801	1.908	50	40	KDGB	
COc1ccccc1N1CCN(C(=O)C(=O)N/N=C\c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)CC1	408772613	PVOKHTGOHUXIQW-PKAZHMFMSA-N	539.614	1.874	50	40	KDGB	
COC(=O)C1=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1	1797392	VVEHXXIJCBDXEY-XUKORKDYSA-N	505.468	1.327	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)ccc1OCC(N)=O	408881567	NCANYCKZBBTTMC-YBNTXHARSA-N	508.984	1.906	50	40	KDGB	
C[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NN	13551033	ZPAPDJWZEFSLTJ-UTKZUKDTSA-N	513.595	1.312	50	40	KDGB	
COc1ccc(/C=N/OCC(=O)N/N=C2\C(=O)N(CN3CCN(C)CC3)c3ccc(Br)cc32)cc1	100585711	SZKPMGBYXTXMHC-WNOXCTKPSA-N	543.422	1.880	50	40	KDGB	
CCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1	408655824	MKJSVAVFZOZRMS-MRXNPFEDSA-N	532.347	1.983	50	40	KDGB	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)c(C)c1	20208069	RXTRHMITTQRDCK-MFKUBSTISA-N	502.593	1.457	50	40	KDGB	
CC(=O)OOC[C@@H]1O[C@H](n2c(C)nc3ccccc32)[C@H](OOC(C)=O)[C@H](OOC(C)=O)[C@H]1OOC(C)=O	253493124	SHEMEINQOBLATJ-ITBHCLRTSA-N	526.451	1.327	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)Nc1cccc([N+](=O)[O-])c1	408676338	CXMANSVIQNSICD-DJWYYIDESA-N	559.167	1.854	50	40	KDGB	
Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)n2CCc1ccccc1	8951323	LUNPHJNEUSHLQZ-ZMOGYAJESA-N	507.532	1.817	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1	100145291	WQJUXTNHWXKTOK-BAAUMNHKSA-N	545.618	1.090	50	40	KDGB	
COC(=O)COc1cccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1	103898184	COSYBRAIWQMFRE-MJHSOURCSA-N	600.675	1.453	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)NNC(=O)c1ccc(Br)cc1	408684128	JNZXQIXNIKLUMA-PWTXATHPSA-N	650.118	1.921	50	40	KDGB	
COC(=O)COc1c(Br)cc(/C=N/NC(=O)CNC(=O)Cc2ccc(OC)cc2)cc1OC	8722668	OJYJJMKGPTUTSP-OPEKNORGSA-N	522.352	1.827	50	40	KDGB	
O=C(CNC(=O)c1ccncc1)N/N=C\c1cc(I)cc(I)c1O	97965553	WMSROTQHHNMHIF-SCDVKCJHSA-N	550.094	1.877	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)Cc2ccccc2)cc1	100070594	LOSXQLLNOFUPIP-RWPZCVJISA-N	537.598	1.850	50	40	KDGB	
O=C(COc1ccc(Br)cc1/C=N/NC(=O)C(=O)NC[C@@H]1CCCO1)NCc1ccco1	408611736	RYUUGIDGITVOMY-BXRYWYBQSA-N	507.341	1.483	50	40	KDGB	
Cc1cccc(C)c1N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O	20213819	KSGCTNKFPJAUEP-MFKUBSTISA-N	502.593	1.457	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)cc(I)c1OCC(=O)N1CCCC1	409154737	PSPDNLFKEPXMMD-KWJLSGNOSA-N	572.400	1.436	50	40	KDGB	
COc1cc(/C=N/NC(=O)C(=O)NCCc2ccccc2)cc(Br)c1OCC(=O)N1CCOCC1	408610864	UUUSVZVRFYUVBM-JFLMPSFJSA-N	547.406	1.504	50	40	KDGB	
COc1ccc(OC)c(NC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)c1	408809999	LJNMUBLXUZHIIF-VYYCAZPPSA-N	507.503	1.949	50	40	KDGB	
NC(=O)COc1ccc(/C=N/NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1	408869776	UCBMVGMYCMVDPG-AFUMVMLFSA-N	511.516	1.805	50	40	KDGB	
O=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)o1	408870813	XMDGVWGNVRIRHD-NIIRKXTKSA-N	510.334	1.587	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(CC)CC)cc(Br)c1O	1903788	JRWRVLZGMHIRMA-LSFURLLWSA-N	522.364	1.705	50	40	KDGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1	3325309	SLVZKMKUDUIYGZ-UHFFFAOYSA-N	506.540	1.877	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)NNC(=O)c1ccccc1	408690676	WJXNORUWLAPDTO-YULKNUEKSA-N	571.222	1.159	50	40	KDGB	
COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)CC1=O	408663670	BAXVLPLJFXOSDD-CYBMUJFWSA-N	535.307	1.723	50	40	KDGB	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409139961	CNMAJBJWKHKVMY-WKULSOCRSA-N	586.623	1.931	50	40	KDGB	
COc1cc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@]3(C)O4)cc2)cc(OC)c1OC	409377963	MEIONPFIIMKQBK-QKUNVEBDSA-N	525.514	1.770	50	40	KDGB	
O=C(N/N=C/c1ccco1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	860617	HUFJXZZTNKUWNV-BQNPTPDXSA-N	502.574	1.494	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccc(Cl)cc1	408687269	OOEKXVURAJZHLI-LVEBTZEWSA-N	579.629	1.566	50	40	KDGB	
COCc1cc(C)nc(SCC(=O)N/N=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1C#N	409014890	QEGIDLVJNZFWHR-WKIKZPBSSA-N	527.603	1.897	50	40	KDGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C	2326099	GGJCTIYNZYVVGK-QPJQQBGISA-N	515.878	1.428	50	40	KDGB	
CCOC(=O)c1sc2nc(CSCC(=O)NNC(=O)c3n[nH]c(=O)c4ccccc34)[nH]c(=O)c2c1C	103020100	ZWCJUCMQLBVMJD-UHFFFAOYSA-N	528.572	1.401	50	40	KDGB	
COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	408675505	BAZCXQWYUPVGLG-HPKFOSBRSA-N	572.206	1.733	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)NN=C[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408951343	TUFFNZQLHVDQNS-PGRDOPGGSA-N	594.675	1.587	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)c1cccc(F)c1	409137479	WSVHEAGNIJSCHG-QMPKWXHSSA-N	506.556	1.416	50	40	KDGB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Cl)[C@H]4Cl)[C@@H]3C2=O)c1	408690269	UQNYGKDBYGLTOU-HGDKLDNCSA-N	500.291	1.551	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1OCC(N)=O	1780039	INOISMCMRCHNMQ-VELKRQBGSA-N	528.525	1.417	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Cl)[C@H]1Cl)NNC(=O)c1ccccc1Cl	408684955	KOESSLVNDPFSFI-QPOISQFYSA-N	502.738	1.110	50	40	KDGB	
COc1cc(/C=N/NC(=O)Cn2c(=O)sc3ccccc32)ccc1OC(=O)C[C@H]1SC(=O)NC1=O	32598084	RRUUYCDAQHQLSK-OLGPUJBVSA-N	514.541	1.869	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)N[C@H](C)CC)cc(Br)c1OCC(=O)N1CCOCC1	409263295	MAHXKXAXNPTRNS-CHOFVFFHSA-N	513.389	1.450	50	40	KDGB	
COc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cc(OC)c(OC)c(OC)c2)C=3C#N)cc(OC)c1OC	101659982	GULJEKPGMXGHTB-VTLKFIQUSA-N	562.604	1.913	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(OCC(=O)OC)cc2)c(OC)c1	408950318	GVRRSKUQFJTVGL-ZLYQEWHFSA-N	554.556	1.967	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	408684094	JLZNYGZWOUKDOO-RYDRMTNQSA-N	571.222	1.157	50	40	KDGB	
COc1ccc(NC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)c(OC)c1	408870324	WFHUADCSRLNALG-VYYCAZPPSA-N	507.503	1.949	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)cc(I)c1OCC(=O)N1CCCC1	409154739	PSPDNLFKEPXMMD-YEEYNWEUSA-N	572.400	1.436	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)cc1	28213356	IOELREBUOVMNIJ-MNVTYAKESA-N	518.592	1.286	50	40	KDGB	
CC(=O)OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1Cl	217358647	WBOCSUAOZWICQT-ZQNATQRZSA-N	607.820	1.198	50	40	KDGB	
CCOc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	408829955	QPFMGWMJAHCUMG-VJWWNUEDSA-N	532.619	1.676	50	40	KDGB	
CN(C)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-])C2=C(C#N)C#N	8448379	SYXPOCHBLLVTSB-UHFFFAOYSA-N	532.516	1.833	50	40	KDGB	
O=C(Oc1ccc(/C=N/NC(=O)[C@H](O)[C@@H](O)C(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1)c1ccco1	97984920	BFZODUHHHBNTIM-YVCJSRETSA-N	574.502	1.633	50	40	KDGB	
O=C(N/N=C/[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O)c1ccc([N+](=O)[O-])cc1	408528078	ARTWYAOIGHMAAA-IEEVUCOHSA-N	521.227	1.814	50	40	KDGB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccccc3)C2=O)SC1=S)NNC(=O)c1ccccc1	150444840	BYBXUWUWRIEQNL-FMQUCBEESA-N	642.766	1.621	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)NNC(=O)c1ccc(Cl)cc1	408683383	MRVXSLPOLFBYOV-BXLNKUBBSA-N	591.640	1.422	50	40	KDGB	
CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2cccc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)c2)c1	3356761	PAQWIRAJQUEAFK-UHFFFAOYSA-N	573.653	1.514	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1	408805689	BTCPKPQHNAMFQX-VYYCAZPPSA-N	550.484	1.708	50	40	KDGB	
O=C(COc1cccc(F)c1)NNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl	102994536	LNTKIODSQDIMOD-UHFFFAOYSA-N	526.974	1.610	50	40	KDGB	
COC(=O)C1=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1	1797388	VVEHXXIJCBDXEY-ZTXRYZOMSA-N	505.468	1.327	50	40	KDGB	
COC(=O)COc1c(I)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	409001657	QBCJJAYPMBCPGA-UWVJOHFNSA-N	587.152	1.230	50	40	KDGB	
O=C(N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408832326	SQIBYIXNJWUWTQ-ONWFOFBKSA-N	655.755	1.138	50	40	KDGB	
O=C(NCc1cccnc1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	408771834	JKLNMLMSRYPTTH-MSXFZWOLSA-N	520.365	1.682	50	40	KDGB	
CN1C(=O)/C(=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c2ccccc21	409339778	YFVOXKWJWSSADZ-DRSALWLGSA-N	567.649	1.247	50	40	KDGB	
O=C(CI)NCCCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	1529008728	DNXDWMHPTVQBIP-CKEIUWERSA-N	510.442	1.940	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3C(=O)N(C)C(=O)N(C)[C@H]3N2)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(OC)c1	409415816	GKYGTCPPJUGSOU-SLYNCCJLSA-N	556.601	1.240	50	40	KDGB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c1	102999005	DBJCRNZBKQMEGV-HNNXBMFYSA-N	557.610	1.384	50	40	KDGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	72332935	KBMWSQFYOSGIPO-PBPMXCIYSA-N	513.540	1.952	50	40	KDGB	
COCc1c(Br)c(C)n(CC(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(=O)c1C#N	105984454	QENTYHYUXZLTKR-AERZKKPOSA-N	523.256	1.610	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](COC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl	245267043	LJRXHHBPRPBNCL-KZVZXOIJSA-N	635.874	1.283	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	1529544964	TUFFNZQLHVDQNS-IVELDOAWSA-N	594.675	1.587	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(OC)cc1	3764690	FFEMOERUAWVSMX-JAORQVBISA-N	518.551	1.118	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	408689461	RYKHIEHFNQHQTG-KHYRZHGQSA-N	605.667	1.811	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(N3CCN(C)CC3)o2)c(OC)c1	408925975	VRRXHJHLCRBKEM-NRDUTDNZSA-N	540.577	1.370	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(OC)cc1	3769896	HFGYDWXJEXGWNK-ZMUHTPIZSA-N	506.515	1.249	50	40	KDGB	
COC(=O)/C(=N/NC(N)=O)[C@H](C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O	5724113	VPAHOSCJAXNCHK-FITPTLOLSA-N	568.546	1.951	50	40	KDGB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3ccc(Br)cc3)c2)CC1	32975531	VCMRLOBRKLSKBA-UHFFFAOYSA-N	509.382	1.377	50	40	KDGB	
O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	97980588	GOFPOMASFGISOR-DHZHZOJOSA-N	574.637	1.253	50	40	KDGB	
O=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1	408878158	XFEBSUPCOUUMFE-SEYQANHMSA-N	510.334	1.587	50	40	KDGB	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr	1542984455	PUSVEZBERBDFDY-UHFFFAOYSA-N	799.787	1.277	50	40	KDGB	
N#CCOc1ccccc1/C=N/NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	408997377	GKALRMXQRXNKKI-JIMJDLABSA-N	559.579	1.759	50	40	KDGB	
COc1ccc2c(c1)N1[C@H](C=C(C)C)OOC(C)(C)C[C@H]3[C@@H]1[C@H]2[C@H](O)[C@@]1(O)C(=O)N2CCC[C@H]2C(=O)N31	247894454	GWIWVUJHTCZBOP-JCMMRJJTSA-N	513.591	1.655	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	408690339	VABJFFDHIHRNOI-JDLKNYJJSA-N	605.667	1.811	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccccc2)cc(OC)c1OC(C)=O	101006753	VCHJNAXVLFAIPP-OPEKNORGSA-N	522.478	1.518	50	40	KDGB	
N#CC(C(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])=C1Nc2ccccc2N1	12541920	VOALXTNGMFLMQL-UGSOOPFHSA-N	513.488	1.104	50	40	KDGB	
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O	257198624	DRFCSTUSXFRQFI-BRHGLNBASA-N	591.702	1.234	50	40	KDGB	
COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	408675507	BAZCXQWYUPVGLG-PWTXATHPSA-N	572.206	1.733	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)c(OC)c1	408951444	IVIJAKCXIOBVOR-LRWUZORYSA-N	543.489	1.735	50	40	KDGB	
O=C(C[n+]1ccccc1)NN/C=C1\C=C(I)C=C(I)C1=O	38180358	GMNHMAMQVZVJNU-UHFFFAOYSA-O	508.077	1.699	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1OCC(=O)N1CCOCC1	409260218	MTUUEPMJXNCTEG-HUZSXYRPSA-N	512.538	1.965	50	40	KDGB	
CCOC(=O)C1=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(OC)c(OC)c1	2361971	IKNCMMKGCXBZIQ-HIFDDZRDSA-N	549.605	1.935	50	40	KDGB	
O=C(COC(=O)c1ccccc1SCC(=O)NNC(=O)c1ccccc1)NNC(=O)c1ccccc1	103108405	UECYFQISTXQAPG-UHFFFAOYSA-N	506.540	1.858	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(/C=N/NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1	100056990	HKJGTZMEYNMEPG-XUIWWLCJSA-N	584.680	1.519	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@@H](CO)C(=O)O	103535701	GHGZDUSLGDDFQF-UFFGEHKFSA-N	584.663	1.610	50	40	KDGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)NNC(=O)c1ccc(Br)cc1	408652219	FXINFXXWJMWYAN-AWEZNQCLSA-N	537.754	1.600	50	40	KDGB	
COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)cc2C1=O	408683767	ITTOVIOVWWZNMH-UHFFFAOYSA-N	518.320	1.700	50	40	KDGB	
O=C(N/N=C/c1ccncc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408845760	ZHAYRSQAAUVGSN-ALAMRGAJSA-N	513.601	1.296	50	40	KDGB	
COc1ccc(C(=O)NCC(=O)N/N=C\c2ccccc2/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc1OC	100029142	VIMHMWJMAMERRA-VDIQSLMDSA-N	604.620	1.481	50	40	KDGB	biogenic
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c1	102999008	DBJCRNZBKQMEGV-OAHLLOKOSA-N	557.610	1.384	50	40	KDGB	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)B(O)O	195988816	GPWIPTHHAKFKLH-FKBYEOEOSA-N	519.448	1.970	50	40	KDGB	
COC(=O)[C@@]1(Br)[C@H]2O[C@H]([C@H](Br)[C@@H]2Br)[C@@]1(Br)C(=O)OC	3115894	GMDZKKHQHNONFC-GNCAWYMNSA-N	529.801	1.908	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccccc1	408690673	WJXNORUWLAPDTO-HPKFOSBRSA-N	571.222	1.159	50	40	KDGB	
C/C=C1/NC(=O)[C@@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	5889015	OHRURASPPZQGQM-GRSYZFGXSA-N	540.708	1.430	50	40	KDGB	
COc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)c1	28213330	FTBPQXODONDLOR-MNVTYAKESA-N	518.592	1.286	50	40	KDGB	
COc1ccc2c(c1)N1[C@H](C=C(C)C)OOC(C)(C)C[C@H]3[C@@H]1[C@@H]2[C@H](O)[C@@]1(O)C(=O)N2CCC[C@H]2C(=O)N31	101690395	GWIWVUJHTCZBOP-RZLTXSTQSA-N	513.591	1.655	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)c(OC)c1	408922001	DDXKLBBRVNTAHU-YTIKMCPMSA-N	543.489	1.648	50	40	KDGB	
CCc1ccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1	32976223	FPXXYDLPHARFNQ-UHFFFAOYSA-N	516.620	1.710	50	40	KDGB	
O=C(COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1)NNC(=O)c1ccc(Br)cc1	103050047	PLPSNIQXXKBGJI-PZJWPPBQSA-N	576.425	1.731	50	40	KDGB	
CCOc1cc(/C=N\NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1OCC(=O)N1CCOCC1	409262415	IOUQRBDCWMVNTL-URWSDTSISA-N	524.574	1.835	50	40	KDGB	
CC(C)(C)c1ccc(C(=O)NCC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	14361477	LAXGYGXEOITXIO-UHFFFAOYSA-N	502.593	1.196	50	40	KDGB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	408687070	UDRJHRIAXMWAGR-DRWMCFHUSA-N	589.193	1.863	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408689614	SHAXKOFDGVOJFJ-CRWXNKLISA-N	624.080	1.675	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1O	408774922	DPSNPCLWIDBGRD-KDPMPHTCSA-N	558.638	1.615	50	40	KDGB	
O=S1(=O)C[C@H](I)[C@@H](SS[C@@H]2CS(=O)(=O)C[C@@H]2I)C1	100848140	GJTATOOASOZDBR-DKXJUACHSA-N	554.256	1.569	50	40	KDGB	
O=C(NN[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1	102922052	SUDCMKMFGUGJMR-OAQYLSRUSA-N	512.486	1.863	50	40	KDGB	
[N-]=[N+]=Nc1ccc(C(=O)NCCOC(=O)CCSSCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)c(O)c1	100504640	GNQOMIJDIXIKLW-CQSZACIVSA-N	591.602	1.242	50	40	KDGB	
C[C@@H](O)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)O	100777740	NVIFNUDEDQJOMS-WOBDQGLWSA-N	570.636	1.364	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccc(Cl)cc1	408687268	OOEKXVURAJZHLI-CRWXNKLISA-N	579.629	1.566	50	40	KDGB	
COc1cc(/C=N/NC(=O)Cn2nnc(-c3ccccc3Cl)n2)ccc1OC1=N[C@@H]2[C@H](C(=O)N(C)C(=O)N2C)N1C	408976018	ONBOTUDWYYYTNG-SCAJFHDBSA-N	580.993	1.051	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1OCC(=O)N1CCOCC1	409160925	YAARQLRMYDLVAG-XODNFHPESA-N	591.415	1.581	50	40	KDGB	
C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C\c2ccc(OC(=O)N3CCOCC3)cc2)nnn1-c1nonc1N	102279066	SIEMJBFXPCYNNX-JAYSCUBMSA-N	538.569	1.202	50	40	KDGB	
O=C(CCSSc1ccccn1)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	97950153	RAWBJJSJJQXTMI-UHFFFAOYSA-N	515.610	1.375	50	40	KDGB	
COc1ccccc1OCC(=O)N/N=C1\C(=O)N(CN2CCOCC2)c2ccc(Br)cc21	2437954	NZNYZHICWZQEQW-DAFNUICNSA-N	503.353	1.993	50	40	KDGB	
CCOC(=O)C1=NO[C@@H](Cc2c(/C=N\NC(=O)c3cc(=O)n4ccsc4n3)c(OC)c3c(c2OC)OCO3)C1	100238286	CHULALPTJRZLDG-HPAVAHAXSA-N	557.541	1.516	50	40	KDGB	
CCOc1cc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(O)c(OCC)c2)C=3C(=O)OC)ccc1O	100686786	GMZZCJYJQCONFW-IMURNMJZSA-N	535.578	1.719	50	40	KDGB	
CS(=O)(=O)O[C@H]([C@H](Br)CBr)[C@@H](OS(C)(=O)=O)[C@@H](Br)CBr	104185250	LCEGZGDJLWWHTG-KVFPUHGPSA-N	589.944	1.993	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(=O)(=O)c2ccccc2)cc1OC	408861798	AOSFGLPQUFAPCR-JFLMPSFJSA-N	526.571	1.914	50	40	KDGB	
CN1C(=O)/C(=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2nc3ccccc3[nH]2)c2cc([N+](=O)[O-])ccc21	100260156	OSYVXPFYKUCWJN-WGOQTCKBSA-N	560.516	1.420	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1cccc([N+](=O)[O-])c1	408676339	CXMANSVIQNSICD-IHXMYUSMSA-N	559.167	1.854	50	40	KDGB	
O=C(NCc1cccc(CNC(=O)NNC(=O)[C@H]2COc3ccccc3O2)c1)NNC(=O)[C@H]1COc2ccccc2O1	102985811	YRMZEGUXPHFLOJ-DNQXCXABSA-N	576.566	1.027	50	40	KDGB	
COc1ccc(CNC(=S)NNC(=O)c2cc(S(=O)(=O)NCCCN3CCCC3=O)ccc2Cl)cc1	102993709	INFRQUQCMHCPLY-UHFFFAOYSA-N	554.094	1.949	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C=C(O[Si](C)(C)C)C[C@H]3C(=O)C=CC(=O)[C@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	263603633	NSEYGRKVOQXJNG-YMHXMWSMSA-N	596.658	1.534	50	40	KDGB	
CCOc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)cc1	408861889	VJVVPHWWRPZCQH-HGQHNSGJSA-N	532.619	1.676	50	40	KDGB	
O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	100343471	BFARMUKRGOOSNJ-UHFFFAOYSA-N	571.077	1.223	50	40	KDGB	
O=C(COc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1)NC[C@H]1CCCO1	408873491	UUHQDPGCICPOOQ-FHEKLVHSSA-N	669.782	1.575	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)cc1	408808025	MEVBGKGRERZTCT-DICXZTSXSA-N	505.487	1.800	50	40	KDGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CSc1ccccc1)c1ccc(OCC(N)=O)cc1	13751674	QKZJXXGPWVEGBT-DHRITJCHSA-N	507.536	1.543	50	40	KDGB	
CCN(C(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCOC)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	72122056	LTSLRZLKQVSKRI-HYARGMPZSA-N	548.600	1.735	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(C(=O)OCC)cc3)o2)cc1	408871737	ZUBZPZAUSUIBLV-UHBFCERESA-N	577.550	1.977	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	1529544974	TUFFNZQLHVDQNS-NJMSFSRWSA-N	594.675	1.587	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)ccc1OCc1ccc(F)cc1	2264111	NUEJUFINKDXQHF-KBKYJPHKSA-N	509.502	1.785	50	40	KDGB	
COc1ccc(CCn2c(SCC(=O)N/N=C/c3ccc(OC)c(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1	97981180	GNOOGTQWQRUZMP-RWPZCVJISA-N	566.640	1.945	50	40	KDGB	
COc1ccc2c(c1)N1[C@H](C=C(C)C)OOC(C)(C)C[C@H]3[C@H]1[C@@H]2[C@H](O)[C@@]1(O)C(=O)N2CCC[C@H]2C(=O)N31	100544773	GWIWVUJHTCZBOP-KFDSCJAMSA-N	513.591	1.655	50	40	KDGB	
Cc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	28213065	YYBUTYYVFZAXAI-ODDBZWQPSA-N	502.593	1.585	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1	102992568	NAVDDQKDBZACPZ-UHFFFAOYSA-N	533.570	1.632	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	408684095	JLZNYGZWOUKDOO-UQKBUTIWSA-N	571.222	1.157	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1ccccc1F	12172470	BBMFBNMIIDJADJ-WDYCEAGBSA-N	514.539	1.361	50	40	KDGB	
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCl	71788518	GBPGMBYEFCKZTL-NPZLAWLJSA-N	633.098	1.643	50	40	KDGB	
C[C@H]1CCCCN1Cc1c(C(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)nnn1-c1nonc1N	102279033	WWZRIHPZTDWVIV-JTQLQIEISA-N	529.359	1.456	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1cccc(C(F)(F)F)c1	408841087	IWDGWTYOYQCZRC-MZJWZYIUSA-N	542.536	1.859	50	40	KDGB	
COc1ccc(CNC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1	408870145	VEPDTUCOQOIEJD-MUXKCCDJSA-N	511.922	1.963	50	40	KDGB	
COc1cc(C=NNC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1OCC(N)=O	70463049	INOISMCMRCHNMQ-DEOSSOPVSA-N	528.525	1.417	50	40	KDGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1	2394233	ODMKKRILABMFFK-CGOBSMCZSA-N	524.386	1.801	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)N[C@@H](CO)C(=O)O	217506577	GHGZDUSLGDDFQF-NRJJYZDVSA-N	584.663	1.610	50	40	KDGB	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(/C=N/NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC	4017895	SQYPHBBOAQFORR-KTGRAOHMSA-N	664.672	1.498	50	40	KDGB	
NC(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)COc1cccc(Br)c1	13131193	BLKVXNZRYOTHOM-INIZCTEOSA-N	511.760	1.693	50	40	KDGB	
NS(=O)(=O)c1ccc(-c2ccc(/C=N\NC(=O)C(=O)N/N=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)o2)cc1	100941971	GBHOPCPBXATGHS-DYCUMYEBSA-N	584.592	1.102	50	40	KDGB	
O=C(N/N=C/c1cccnc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	253560345	ARNJIVFKLGMENT-YALBQKEFSA-N	513.601	1.296	50	40	KDGB	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409335987	ZMADNEIUBSEZBR-QADUPLGGSA-N	557.610	1.809	50	40	KDGB	
NS(=O)(=O)c1ccccc1C(=O)N/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc([N+](=O)[O-])cc1	5723946	GHXAAEBMVRFPGI-LVBKAMOWSA-N	567.496	1.255	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)c(OC)c1	20210910	RVKVIPFPIFRYIJ-OEAKJJBVSA-N	521.552	1.365	50	40	KDGB	
COc1ccc(N(CC(=O)NN=C2C(=O)Nc3ccc(Br)cc32)S(C)(=O)=O)cc1OC	408778467	GDVCLZQDZGVRLQ-UHFFFAOYSA-N	511.354	1.705	50	40	KDGB	
COc1cccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1	105584699	WCGPTRMROPBMSU-FXVMGJAWSA-N	542.639	1.909	50	40	KDGB	
CCCCCCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)Cl)C(C)C	1529084243	BVMLNMPANYZIGJ-CRFRDXJISA-N	744.427	1.533	50	40	KDGB	
Cc1ccccc1OCC(=O)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	12536463	MUQLRLVCJNDWKE-UHFFFAOYSA-N	502.593	1.456	50	40	KDGB	
COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2OC)C=3C#N)c(OC)c1	35045304	BUQYOEJTDLQMFU-ZRBAAYQNSA-N	502.552	1.896	50	40	KDGB	
COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	408688592	RARSBLIYAILBBM-KBXIAJHMSA-N	560.195	1.877	50	40	KDGB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O	70708333	OSNNWVJFVLNOBQ-DUIUYQQLSA-N	605.729	1.889	50	40	KDGB	biogenic
COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C[C@H](Br)[C@H](Br)C[C@H]3C2=O)cc1	408688594	RARSBLIYAILBBM-TUVASFSCSA-N	560.195	1.877	50	40	KDGB	
CC(=O)Nc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	408685764	RGZFBRARYQJZOZ-PSWKNJSVSA-N	571.222	1.905	50	40	KDGB	
COCCNC(=O)CSC1=C(C#N)[C@@H](c2ccc(OC)c(Br)c2)[C@@H](C(=O)OC)C(=O)N1	409319019	ZZRXUHGWNOGNSC-IAGOWNOFSA-N	512.382	1.691	50	40	KDGB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c1	409380033	GESUENIOVGPRMH-DNQXCXABSA-N	593.545	1.959	50	40	KDGB	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@@+](C)(Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C1	1775953457	KINAEBJVJLCQDX-QEDSODQASA-O	980.647	1.603	50	40	KDGB	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	100777734	NVIFNUDEDQJOMS-PKMDDKBISA-N	570.636	1.364	50	40	KDGB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3cc(OC)cc(OC)c3)c2)cc1	102999049	ZCGQUHHTDNWRMR-UHFFFAOYSA-N	542.570	1.704	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c(OC)c1	8384562	DQLIGFPZEWDDHK-GLPOPLBCSA-N	557.516	1.951	50	40	KDGB	
N#CC(C(=O)COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])=C1Nc2ccccc2N1	12541922	VOALXTNGMFLMQL-FZKQIMNGSA-N	513.488	1.104	50	40	KDGB	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](CS)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]24OO3	105382344	VEBXNNBRQBCJCK-DIWPRHDFSA-N	572.677	1.913	50	40	KDGB	
CC(C)NC(=O)COc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	408832369	WPFPJKAEKAFHMK-UVKUDMKVSA-N	627.745	1.804	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)N[C@H](C)CC)cc(I)c1OCC(=O)N1CCOCC1	409164499	JKBJLMCFNVHJBG-CHOFVFFHSA-N	560.389	1.292	50	40	KDGB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C\c1ccccc1[N+](=O)[O-]	36116996	QETBBGJEJJEQBV-BKUYFWCQSA-N	510.370	1.814	50	40	KDGB	
COc1ccc(/C=N\NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(OC)c1OC	100852243	KCYAPAXKWHNFBQ-OYKKKHCWSA-N	555.451	1.932	50	40	KDGB	
COC(=O)/C(=N/NC(N)=O)[C@@H](C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O	5724112	VPAHOSCJAXNCHK-JYZKUYOYSA-N	568.546	1.951	50	40	KDGB	
COc1ccc(C(=O)N/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408531842	HHOJBBHIRPXICU-LKKXKRCMSA-N	506.256	1.915	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OCc2ccccc2)ccc1OCC(N)=O	408993357	WGJLAXCJXQVREQ-XNHUCZJWSA-N	508.535	1.660	50	40	KDGB	
COC(=O)[C@]1(Br)[C@H]2O[C@@H]([C@@H](Br)[C@@H]2Br)[C@@]1(Br)C(=O)OC	169519034	GMDZKKHQHNONFC-UHBJFAFFSA-N	529.801	1.908	50	40	KDGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(OCc3ccccc3)c2)c1CN1CCOCC1	20289541	CDQMJUVDIBWKJV-VULFUBBASA-N	503.523	1.408	50	40	KDGB	
CC(=O)Nc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)cc1	33857491	SEOIKUMRMNZXDG-ZMFRSBBQSA-N	500.523	1.908	50	40	KDGB	
N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	97979378	UBRSYOYWKXIONF-DEDYPNTBSA-N	584.607	1.362	50	40	KDGB	
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)CCl	150341123	ZVDJSJHUKINOJB-DFQHTFETSA-N	790.432	1.663	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C=C(O[Si](C)(C)C)C[C@@H]3C(=O)C=CC(=O)[C@@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	263603631	NSEYGRKVOQXJNG-HGUVBYIQSA-N	596.658	1.534	50	40	KDGB	
COC(=O)N[C@H](C(=O)NNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	255986339	LUAXFCAWZAZCNR-LWYYNNOASA-N	537.658	1.237	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OC(C)=O	2372596	RBVDYRVZZJJLSM-KIBLKLHPSA-N	510.442	1.648	50	40	KDGB	
COC(=O)[C@]1(Br)[C@H]2O[C@H]([C@@H](Br)[C@@H]2Br)[C@@]1(Br)C(=O)OC	169519005	GMDZKKHQHNONFC-FAKJKHNUSA-N	529.801	1.908	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409380032	GESUENIOVGPRMH-BJKOFHAPSA-N	593.545	1.959	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](COCC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl	245264970	FEVUPVOCTNWMLS-PUBSBYATSA-N	649.901	1.673	50	40	KDGB	
COc1cc(/C=N\NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1OCC(N)=O	70463048	INOISMCMRCHNMQ-NMBZELBNSA-N	528.525	1.417	50	40	KDGB	
O=C(COc1ccc(Br)cc1)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	32976235	IZMLFCUJLLPOJI-UHFFFAOYSA-N	518.411	1.300	50	40	KDGB	
COC(=O)N[C@H](C(=O)NNC[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	255986338	LUAXFCAWZAZCNR-IYWMVGAKSA-N	537.658	1.237	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1cccc(OC)c1OC	221925201	UOJFNKRVUMRQOC-MDKPJZGXSA-N	556.601	1.240	50	40	KDGB	
CC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1	409370259	NRKWSTFXLBAIEI-VXKWHMMOSA-N	533.493	1.942	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1cccc(OC)c1OC	221925258	UOJFNKRVUMRQOC-DJPFJPOOSA-N	556.601	1.240	50	40	KDGB	
O=C(N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408832316	SQIBYIXNJWUWTQ-GRDXZWITSA-N	655.755	1.138	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3C(=O)N(C)C(=O)N(C)[C@H]3N2)OC(N)=C(C#N)[C@H]1c1ccccc1F	409415814	BBMFBNMIIDJADJ-HHXXYDBFSA-N	514.539	1.361	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1	409382748	QKIGTVBXWMCKAH-NHCUHLMSSA-N	506.467	1.992	50	40	KDGB	
CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCl)cc1	1775953433	TUMQZNBKSWFFAZ-OFVILXPXSA-N	591.109	1.923	50	40	KDGB	
COc1cc(C(=O)N/N=C\C=N\NC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])c([N+](=O)[O-])c(OC)c1OC	102437198	NFOJBIZHZGGLTG-GNIJEABVSA-N	564.464	1.686	50	40	KDGB	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC	4017897	BQVQOJBWZXYBPQ-KXJQYHRCSA-N	604.620	1.481	50	40	KDGB	
COC(=O)COc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	100935491	QPVARCIMZSNFAW-MJHSOURCSA-N	600.675	1.453	50	40	KDGB	
COc1ccc(OC)c(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1	105584774	ZFAHHHGQTFZDNA-JZZXMACJSA-N	572.665	1.918	50	40	KDGB	
CC(=O)Oc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	105584832	GNHYDRLYXNQQHC-QTPRHWQCSA-N	570.649	1.826	50	40	KDGB	
Cc1cc2c(cc1/C=N/NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)OCO2	408999545	DERQFWOVNCGZMY-HNTNBYNASA-N	528.562	1.493	50	40	KDGB	
COc1cccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cccc(OC)c2OC)C=3C#N)c1OC	16228187	FMHODOQWKFEIDK-LYCWOWIHSA-N	502.552	1.896	50	40	KDGB	
NC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	409124511	KRWINLCXJSFZLO-CCVNUDIWSA-N	542.545	1.807	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(F)c1)C=2C(=O)Nc1ccc(C)c(C)c1	3769912	MMOBDAORWZUQCQ-XQJRBFNUSA-N	504.543	1.857	50	40	KDGB	
COc1cc(/C=N\NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(OC)c1OC(C)=O	30750219	PXIAJRGFLUBOPC-MYYYXRDXSA-N	518.592	1.394	50	40	KDGB	
COc1ccc(OC)c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	408677810	FEPFJNHARPFXNH-AYCMENBISA-N	574.222	1.963	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)NNC(=O)c2ccccc2O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409383666	ZHXDKEHXLYDPHH-FCHUYYIVSA-N	552.492	1.706	50	40	KDGB	
CCOc1ccc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OCC	33028749	KAQIOZOOLAPEEY-UHFFFAOYSA-N	526.999	1.335	50	40	KDGB	
C[Si](C)(OCCS(=O)(=O)O)C1(Cc2cccc3ccccc23)S(=O)(=O)OCCOS1(=O)=O	195507456	RBMLRKYYLHURGD-UHFFFAOYSA-N	524.667	1.434	50	40	KDGB	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccc2I)c2ccccc21	1244900	UPYZDRWLQVIOBX-PLRJNAJWSA-N	534.310	1.451	50	40	KDGB	
CC(C)[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	408683015	MGGBWVNEOCTSJH-BHHKEHIISA-N	518.364	1.585	50	40	KDGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)c(OC)c1OC	13513914	PBUIOPRMRNCXCN-AUEPDCJTSA-N	509.439	1.597	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1cccc(OC)c1	8756057	OPABPMUAHZSUFS-OLROSQPISA-N	506.515	1.249	50	40	KDGB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C\c1ccc(C(=O)O)cc1	32559983	ONMFEPHRPZJKBN-XKZIYDEJSA-N	509.382	1.604	50	40	KDGB	
Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)no1	408679752	CYFPIYXUGQXZGO-GWNDEOMDSA-N	533.173	1.631	50	40	KDGB	
COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	408862246	XUCKCXKNWQREHI-WSSSDRMFSA-N	532.619	1.594	50	40	KDGB	
Cc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)c1	28213094	LUWSLAQSPKYMFJ-RVWJGDDESA-N	502.593	1.585	50	40	KDGB	
COc1ccc(C)cc1N(CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)S(C)(=O)=O	20212340	ICWOOSLPSKUBIR-OEAKJJBVSA-N	505.553	1.665	50	40	KDGB	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](CS)C(=O)O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	100778110	VEBXNNBRQBCJCK-LXVOAKGOSA-N	572.677	1.913	50	40	KDGB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C\c1cccc([N+](=O)[O-])c1	31870521	SAMBHMWIEPXRCB-BKUYFWCQSA-N	510.370	1.814	50	40	KDGB	
COC(=O)N[C@@H](C(=O)NNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	77286920	LUAXFCAWZAZCNR-MUGJNUQGSA-N	537.658	1.237	50	40	KDGB	in-vitro
CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1ccc(OC)c(OC)c1	100971662	GKYGTCPPJUGSOU-FBBABVLZSA-N	556.601	1.240	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@@H](CO)C(=O)O	229607359	GHGZDUSLGDDFQF-LCOWBQHRSA-N	584.663	1.610	50	40	KDGB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)NNC(=O)c1ccc(Br)cc1	408677543	AUANFUPUWVSLMM-INIZCTEOSA-N	530.331	1.842	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)S(C)(=O)=O)cc1OC	28213398	GBPIQWIAFKFJEK-ZMOGYAJESA-N	506.581	1.524	50	40	KDGB	
O=C(Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	105622357	IVHNAVRCMDRCKI-IFRROFPPSA-N	544.418	1.937	50	40	KDGB	
O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1	13130780	BQGKDICEWJYNLO-CYBMUJFWSA-N	505.940	1.109	50	40	KDGB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3cccc(O)c3)C2=O)SC1=S)NNC(=O)c1cccc(O)c1	150444874	YDRPIEKBYCVTHZ-FMQUCBEESA-N	674.764	1.032	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc(Br)c1OCC(N)=O	409001626	JQMHLXCIDGTXKH-WYTZTBQBSA-N	700.543	1.882	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Cl)[C@@H]3Cl)[C@@H]2C1=O)NNC(=O)c1ccc(Cl)cc1	408690944	XHVDFSNDNVDFBW-LHVLRZJLSA-N	502.738	1.110	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=C[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408951339	TUFFNZQLHVDQNS-GCJKJVERSA-N	594.675	1.587	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Cl)[C@H]3Cl)[C@@H]2C1=O)NNC(=O)c1ccccc1Cl	408684952	KOESSLVNDPFSFI-HTQXZECBSA-N	502.738	1.110	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(I)c1OCC(=O)O	408996835	AYANBNOAOGOEPM-QQRNGJHBSA-N	714.510	1.922	50	40	KDGB	
N#CCC(=O)N/N=C/c1cc(I)c(OCC(=O)O)c(I)c1	100235585	ZVXPCHIEROHFEL-FZSIALSZSA-N	513.029	1.723	50	40	KDGB	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cn(C[C@H](O)CNC(C)(C)CO)c3ccccc23)cc1	28295707	IYMKHFHQRDMJGR-OCVIWRJKSA-N	515.636	1.100	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(OC)c1	100971661	GKYGTCPPJUGSOU-QFUCXCTJSA-N	556.601	1.240	50	40	KDGB	
O=C(NCc1cccc(CNC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)c1)NNC(=O)[C@@H]1COc2ccccc2O1	102985809	YRMZEGUXPHFLOJ-ZEQRLZLVSA-N	576.566	1.027	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c1	409380034	GESUENIOVGPRMH-RPWUZVMVSA-N	593.545	1.959	50	40	KDGB	
COc1ccc(OCC(=O)N/N=C2\C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1	2264757	QDIZUUZQQHPNHW-DAFNUICNSA-N	503.353	1.993	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(C)cc1C	3769886	JMBSHYOSBGZWBN-RZXXJPOTSA-N	504.543	1.857	50	40	KDGB	
C/C(=N\NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccccc1O	100948226	ISYWMMSZNNZRID-HWBIBUKPSA-N	542.639	1.996	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@H](C(=O)O)[C@@H](C)O	102012972	BGQVNUGSWTULCW-SCCMEMOQSA-N	598.690	1.999	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccc(Cl)cc1	408684635	KADGSZWDULSLQH-OOLZNYFQSA-N	605.667	1.812	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(OC)c1	408922602	GAWOGALDZZTUAY-YTIKMCPMSA-N	572.487	1.937	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1Cl	59647131	CAJXVOWKZAMWEC-AFUMVMLFSA-N	539.010	1.503	50	40	KDGB	
COc1cccc(NC(=O)C(=O)N/N=C/c2cc(Br)c(OCC(=O)N3CCOCC3)c(OC)c2)c1	408611380	WASIGSOZRLLNNL-DHRITJCHSA-N	549.378	1.793	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)c(OC)c1	408833941	XLIUCFFLMVGRAU-XYGFXTTESA-N	548.618	1.294	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(C)cc1C	3769940	SZRDMPTZVSJDTJ-ZRELAVNMSA-N	516.579	1.726	50	40	KDGB	
COC(=O)[C@@]1(Br)[C@H]2O[C@@H]([C@@H](Br)[C@@H]2Br)[C@@]1(Br)C(=O)OC	169519022	GMDZKKHQHNONFC-RMFHEBSMSA-N	529.801	1.908	50	40	KDGB	
COCCNC(=O)C(=O)N/N=C/c1cc(Br)c(OCC(=O)Nc2cccc(C)c2)c(OC)c1	408603629	GQBREMBUZOQWCL-BRJLIKDPSA-N	521.368	1.996	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCc3ccc(OC)cc3)o2)cc1	408784800	SWNPVOCDTUYFAN-UHBFCERESA-N	549.540	1.486	50	40	KDGB	
O=C1Nc2ccc(Br)cc2C1=NNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408788417	CUVFFCJPQGWPIS-QFIPXVFZSA-N	632.518	1.986	50	40	KDGB	
COC(=O)COc1c(I)cc(/C=N/NC(C)=O)cc1I	409020908	VNEWXQBMVCUTOB-PJQLUOCWSA-N	502.046	1.918	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(OCC(=O)OC)c(OC)c2)c(OC)c1	408956680	RNMRQMUHYJRYGU-WWLVVLNESA-N	584.582	1.976	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)N3CCCCCC3)o2)cc1	408812548	PANMFPUVZLSUMS-YUMHPJSZSA-N	511.535	1.564	50	40	KDGB	
COc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC	105584785	SHSQSOKEFAKHEV-MORQCWLFSA-N	572.665	1.918	50	40	KDGB	
COc1ccc(CCNC(=O)CC(=O)N/N=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1OC	58873192	NPBBILAZSSTHRN-GWPKRETCSA-N	526.590	1.577	50	40	KDGB	
COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	408688595	RARSBLIYAILBBM-XGUBFFRZSA-N	560.195	1.877	50	40	KDGB	
C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	28863553	OHRURASPPZQGQM-RDPLGCSDSA-N	540.708	1.430	50	40	KDGB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccc4c(c3)OCO4)c2)cc1	102999053	WZMODINTVLVSCF-UHFFFAOYSA-N	526.527	1.416	50	40	KDGB	
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NNC(=O)c2ccc(CSc3nncn3C)cc2)c1OC	3408788	ACLIPVIKAOTSGY-RMKNXTFCSA-N	533.588	1.846	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Cl)[C@H]3Cl)[C@@H]2C1=O)NNC(=O)c1ccc(Cl)cc1	408690943	XHVDFSNDNVDFBW-IHXMYUSMSA-N	502.738	1.110	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)Cn2c(C)c(Br)c(COC)c(C#N)c2=O)ccc1OCC(N)=O	409194234	IENWQABLLRIOSE-JQAMDZJQSA-N	534.367	1.350	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(N3CCOCC3)o2)c(OC)c1	408925040	SDAHAKDZQUWRCN-OGCGYOKDSA-N	541.561	1.845	50	40	KDGB	
CCOC(=O)[C@]12[C@@H]3[C@H]4[C@H]5[C@@H]1[C@@H](O)[C@@H](I)[C@H]5[C@@]2(C(=O)OCC)[C@H]4[C@@H](O)[C@H]3I	102676368	VNBARZSWQGPKBE-LYXMDKMSSA-N	588.176	1.180	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1ccccc1	408682674	LERPZWPITVDLOO-LHVLRZJLSA-N	514.170	1.946	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1Cl)C=2C(=O)NCc1ccccc1	33431936	MYCVSSDUHXYEOU-OLROSQPISA-N	506.971	1.432	50	40	KDGB	
N#C[C@H](C(=O)NNC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)C(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	103087926	MXCAOTXGVJYCRF-IMWIBFENSA-N	613.583	1.020	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccccc1Cl	408679668	CVOLTURLKDZKPU-RNJOBUHISA-N	579.629	1.566	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(OCC(=O)O)c(OC)c2)c(OC)c1	408958192	XQUCKLLSODHBBU-KOSPOGJDSA-N	570.555	1.887	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1	409389376	YMBBYDMQNROYKT-VXKWHMMOSA-N	581.490	1.909	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408685213	QHKZFJNWUBYXQG-LHVLRZJLSA-N	636.091	1.531	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NC3CCCCC3)o2)cc1	408867181	JYCRKXGEDJBHLP-DICXZTSXSA-N	511.535	1.610	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1ccccc1F	33682591	BBMFBNMIIDJADJ-SZVBFZGTSA-N	514.539	1.361	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)N[C@H](C(=O)O)[C@H](C)O	100780159	BGQVNUGSWTULCW-NLHDAMMYSA-N	598.690	1.999	50	40	KDGB	biogenic
C/C=C1\NC(=O)[C@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	245190538	OHRURASPPZQGQM-MFHCWRBVSA-N	540.708	1.430	50	40	KDGB	
N#C/C(=C\c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1	9003806	MMHVPXBBWLTFBW-BQUCVHFLSA-N	518.599	1.231	50	40	KDGB	
COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	408675508	BAZCXQWYUPVGLG-YULKNUEKSA-N	572.206	1.733	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(I)c1OCC(=O)N1CCOCC1	409160051	PJGSWAONHHWHRL-XODNFHPESA-N	638.415	1.423	50	40	KDGB	
O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C1\C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21	100431795	HVMRJSPQJIDVIT-RCLBWNEHSA-N	514.494	1.739	50	40	KDGB	
COCc1c(Br)c(C)nc(OCC(=O)N/N=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1C#N	409010311	BYVUGUFWJXUCHI-NVJOKUIPSA-N	590.431	1.946	50	40	KDGB	
COc1cc(/C=N/NC(=O)C(=O)NCCCOC(C)C)cc(Br)c1OCC(=O)N1CCOCC1	409165970	BTIOKXAAIAUFFC-DHRITJCHSA-N	543.415	1.077	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	408678717	BVFWQGKUSDNEHV-JDLKNYJJSA-N	650.118	1.920	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccccc2)ccc1OC(C)=O	409375479	LLHMKODTHHGBNQ-FTJBHMTQSA-N	652.565	1.851	50	40	KDGB	
CCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCC)cc1[N+](=O)[O-])C2=C(C#N)C#N	100931271	GFZIOKUQXOWQGJ-UHFFFAOYSA-N	532.516	1.929	50	40	KDGB	
CC(CO)(CO)C(=O)OCCOCC(=O)Oc1c(I)cc([N+](=O)[O-])c2cccnc12	2061000730	GRRMQKPEQSBMGX-UHFFFAOYSA-N	534.259	1.204	50	40	KDGB	
COC(=O)/C(=N\NC(N)=O)[C@H](C(=O)C(=O)Nc1ccccc1C(=O)OC)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O	5723918	PQRFCHIHLJHGME-ZVDXOPNFSA-N	612.555	1.842	50	40	KDGB	
COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c1OCc1ccccc1	101023877	RQDPOVVGTMJHGX-MZJWZYIUSA-N	533.549	1.416	50	40	KDGB	
O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NNC(=O)c1cccs1	103057119	ALAMSUTYNQPFQH-UHFFFAOYSA-N	536.632	1.377	50	40	KDGB	
COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C[C@@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	408688593	RARSBLIYAILBBM-PYHGIMPFSA-N	560.195	1.877	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)N/N=C/c1ccc(N2CCN(C)CC2)o1	1529548846	ORYYRDLIZRPBMK-CYUILNSLSA-N	540.646	1.916	50	40	KDGB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1	33019675	RQIGIVANWARADX-UHFFFAOYSA-N	502.018	1.738	50	40	KDGB	
N#CC(C#N)=C1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21	100563615	RVFUGTMRSRAPLO-UHFFFAOYSA-N	526.596	1.558	50	40	KDGB	
COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)c1	408659180	MFROIZQSDFFOPK-CQSZACIVSA-N	520.336	1.824	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1cccc(Br)c1	408858009	IFBGGZCHXFTYPC-ZVHZXABRSA-N	553.435	1.603	50	40	KDGB	
CCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1	12568609	SVUNLBQDJXNGBQ-QUGAMOGWSA-N	515.611	1.974	50	40	KDGB	
COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	20061285	YMZKKZPLDOJREQ-MOYYISEASA-N	518.592	1.286	50	40	KDGB	
Nc1nonc1-n1nnc(C(=O)N/N=C2\C(=O)N(CC(=O)O)c3ccccc32)c1-c1ccccc1Cl	1898416	FGQRIOIDPIRAMR-IWIPYMOSSA-N	507.854	1.118	50	40	KDGB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O	70708327	OSNNWVJFVLNOBQ-AAEAKTTNSA-N	605.729	1.889	50	40	KDGB	biogenic
COc1ccc(OC)c(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(OC)ccc2OC)C=3C#N)c1	2298306	LXLGTGPJMIONQL-YBPDTJHLSA-N	502.552	1.896	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)cc1C	3764637	ZJSBUXZDRIEYDL-RZXXJPOTSA-N	504.543	1.857	50	40	KDGB	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccc(O)cc3)C2=O)SC1=S)NNC(=O)c1ccc(O)cc1	150453495	XKTYRUNHIIJBOQ-QURGRASLSA-N	702.818	1.813	50	40	KDGB	
CCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1	408655823	MKJSVAVFZOZRMS-INIZCTEOSA-N	532.347	1.983	50	40	KDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408775796	JXQXSKHMPQKBIK-QADUPLGGSA-N	557.610	1.809	50	40	KDGB	
CCN(CC)Cc1c(C(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)nnn1-c1nonc1N	1879854	DGEJHUVFNKIGFZ-ODCIPOBUSA-N	508.337	1.315	50	40	KDGB	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1	15934955	UHTHTRKDRDVHLD-MRXNPFEDSA-N	513.667	1.149	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)cc1	100145437	NLUNEUKSCLWVIR-AFUMVMLFSA-N	561.642	1.796	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(F)cc3)o2)cc1	408806115	AIWCHAYZBUITAH-MUXKCCDJSA-N	523.477	1.939	50	40	KDGB	
COc1cccc(/C=N\NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1O	97965533	NFXLWKCLVFHXNS-XIIPJFCMSA-N	558.638	1.615	50	40	KDGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	100776239	IKYZZALDZYIJLW-WDRPUIATSA-N	512.556	1.353	50	40	KDGB	biogenic
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4	100776249	IKYZZALDZYIJLW-ZYGCASEWSA-N	512.556	1.353	50	40	KDGB	
COc1ccc(OC)c(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(OC)ccc2OC)C=3C#N)c1	13802226	LXLGTGPJMIONQL-BAFDODAISA-N	502.552	1.896	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1OC	58873750	HRKMAPHSAQUFEX-HTPDPPHASA-N	512.563	1.187	50	40	KDGB	
CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NNC2=c3cc(Br)ccc3=NC2=O)cc1	59856145	VZXJHXANZPSYMO-UHFFFAOYSA-N	527.400	1.618	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(F)c1)C=2C(=O)Nc1ccc(C)c(C)c1	3769914	MMOBDAORWZUQCQ-RZXXJPOTSA-N	504.543	1.857	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(N3CCOCC3)o2)c(OC)c1	408922994	IBKCGEBOKKOVJT-NSZYMRRGSA-N	527.534	1.455	50	40	KDGB	
COCc1c(Br)c(C)n(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c(=O)c1C#N	409196819	RHSZRZNOOKBAHI-KVSWJAHQSA-N	590.431	1.334	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1ccccc1F	12172476	BBMFBNMIIDJADJ-KVSKMBFKSA-N	514.539	1.361	50	40	KDGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc3C2)cc1OC	12371175	ICVFGVAIRAHIPS-RPPGKUMJSA-N	503.523	1.572	50	40	KDGB	
Cc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)c1	28213096	LUWSLAQSPKYMFJ-MNVTYAKESA-N	502.593	1.585	50	40	KDGB	
CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O	150341073	FAAGISCMDSBPJJ-KBPBESRZSA-N	634.686	1.369	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1Cl)C=2C(=O)Nc1ccc(OC)cc1	3764696	VCOMYCKUOMPCRV-OLROSQPISA-N	522.970	1.763	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](COC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1Cl	245267047	LJRXHHBPRPBNCL-UKHWFIIPSA-N	635.874	1.283	50	40	KDGB	
O=C(CCN1CCN(c2ccccc2)CC1)NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	97981302	HXLHLUYIHMXDOX-UHFFFAOYSA-N	532.692	1.237	50	40	KDGB	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)cc1	408871087	XRZIAGSZJGMBQK-RVWJGDDESA-N	502.593	1.585	50	40	KDGB	
CS(=O)(=O)O[C@H]([C@H](Br)CBr)[C@@H](OS(C)(=O)=O)[C@H](Br)CBr	104185241	LCEGZGDJLWWHTG-XUTVFYLZSA-N	589.944	1.993	50	40	KDGB	
COC(=O)c1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(C(=O)OC)cc2)C=3C(=O)OC(C)C)cc1	1895560	XUEWSHYJHZGAKK-WCCCRJGXSA-N	559.600	1.862	50	40	KDGB	
COc1ccc(N(CC(=O)NNC2=c3cc(Br)ccc3=NC2=O)S(=O)(=O)c2ccc(C)cc2)cc1	59857069	LNGDFTKBUSHIPQ-UHFFFAOYSA-N	557.426	1.550	50	40	KDGB	
Nc1nonc1-n1nnc(C(=O)N/N=C2/C(=O)Nc3ccc(Cl)cc32)c1CN1CCCc2ccccc21	2387962	VEJRTFHTICTOEV-UHFFFAOYSA-N	518.925	1.925	50	40	KDGB	
O=C(CSc1nnc(SCC(=O)N/N=C/c2ccc(O)c(O)c2)s1)N/N=C/c1ccc(O)c(O)c1	97949684	CMCDFVQCPSUQRI-KVJLFNRQSA-N	534.601	1.845	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)c(OC)c1	408954210	NESKYGFFGBZXID-DGNMOTITSA-N	608.633	1.431	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1ccccc1	408682672	LERPZWPITVDLOO-IHXMYUSMSA-N	514.170	1.946	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	408690342	VABJFFDHIHRNOI-YAMWFFNZSA-N	605.667	1.811	50	40	KDGB	
O=C(N/N=C/c1cccc2c1OCCO2)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	100434243	GNROXPFIBJWIFE-MORQCWLFSA-N	570.649	1.672	50	40	KDGB	
C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NN	13551036	ZPAPDJWZEFSLTJ-UWJYYQICSA-N	513.595	1.312	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Br	59646862	QGOLMYSWIUXBEU-ZVHZXABRSA-N	553.435	1.603	50	40	KDGB	
CS(=O)(=O)O[C@H]([C@H](Br)CBr)[C@H](OS(C)(=O)=O)[C@H](Br)CBr	104185245	LCEGZGDJLWWHTG-WCTZXXKLSA-N	589.944	1.993	50	40	KDGB	
COc1ccc(/C=N/NC(=O)CSc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)c(OC)c1	2328155	SZIHJDFORWVPFQ-VULFUBBASA-N	522.587	1.926	50	40	KDGB	
CN1C(=O)[C@]2(C[C@@H]3CN([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc43)SS[C@@]1(CO)C(=O)N2C	150358202	FWZWHSMRRSSEFC-XLYYMPOBSA-N	712.901	1.822	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1cccc([N+](=O)[O-])c1	408676340	CXMANSVIQNSICD-LHVLRZJLSA-N	559.167	1.854	50	40	KDGB	
[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCCSSCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)c1	76945681	ARITXILJMFZEQM-GFCCVEGCSA-N	548.537	1.511	50	40	KDGB	in-vitro
O=C(CNC(=O)c1ccncc1)N/N=C/c1cc(I)c(O)c(I)c1	98045787	MXPBVMMBYJLOCQ-IFRROFPPSA-N	550.094	1.877	50	40	KDGB	
Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)c1	408653612	IZPUPUCUJSCTSZ-MRXNPFEDSA-N	517.336	1.255	50	40	KDGB	
O=C(N/N=C\c1ccccc1O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	100935053	IEQQVJJIQBUKKA-BRZNVLFUSA-N	528.612	1.606	50	40	KDGB	
O=C(O)c1cccc(CN2CCOCCOCCN(Cc3cc(N=C=S)cc(C(=O)O)n3)CCOCCOCC2)n1	1772572835	PKCFWCMMZOUICG-UHFFFAOYSA-N	589.671	1.992	50	40	KDGB	
CCOC(=O)C1=NO[C@@H](Cc2c(/C=N\NC(=O)c3cc(=O)n4ccsc4n3)c3c(c(OC)c2OC)OCO3)C1	100238762	MYVFFIKDSRSZAT-HPAVAHAXSA-N	557.541	1.516	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccccc1/C=N/NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1	100517752	NVJGSSJZUFWVMC-ODIPFWMDSA-N	536.592	1.646	50	40	KDGB	
O=C(N/N=C\c1ccccc1O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	221860230	IEQQVJJIQBUKKA-BUTHZZEHSA-N	528.612	1.606	50	40	KDGB	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(=O)(=O)c2ccccc2)c1	409185791	QCYOGHQZIPFODK-JFLMPSFJSA-N	526.571	1.914	50	40	KDGB	
COc1ccc([C@H]2C(C#N)=C(S)N([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C(c3ccccc3)=C2C(C)=O)cc1	5536989	NCJDOAWFILBTLX-HPOSPLCMSA-N	524.595	1.560	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1ccccc1F	12172483	BBMFBNMIIDJADJ-IEZWGBDMSA-N	514.539	1.361	50	40	KDGB	
O=C(Oc1ccc(/C=N/NC(=O)[C@@H](O)[C@@H](O)C(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1)c1ccco1	97984919	BFZODUHHHBNTIM-PJCVNQFGSA-N	574.502	1.633	50	40	KDGB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)NNC(=O)COc1ccc(Cl)cc1)C2=O	14075250	ARSVATUXRYKQQW-LFVRLGFBSA-N	508.959	1.546	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)N[P@@](=O)(NCCCO)N(CCCl)CCCl)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	150395496	YSMWTXUHFBZCCS-JSKVESBXSA-N	705.529	1.276	50	40	KDGB	
O=C(N/N=C/c1ccc2c(c1)OCO2)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	221861213	CRKFNUASLXYDNQ-XDEFOSFOSA-N	556.622	1.629	50	40	KDGB	
CCOC(=O)C1=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(OC)c(OC)c1	2361975	IKNCMMKGCXBZIQ-TYBHGIAWSA-N	549.605	1.935	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1ccccc1OC	3769900	PYWFOYFVQOOHPB-ZMUHTPIZSA-N	506.515	1.249	50	40	KDGB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)C2=O)SC1=S)NNC(=O)c1cccc([N+](=O)[O-])c1	196144704	LMNRHRFENVBDEJ-FMQUCBEESA-N	732.760	1.438	50	40	KDGB	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](Cl)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	118928790	XCJUXWOCLLPHII-NKBMERDMSA-N	539.065	1.926	50	40	KDGB	in-man
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)c1ccc(Cl)cc1	28213300	VDOOJVOTWYGIJV-ZUICHYAESA-N	523.011	1.930	50	40	KDGB	
COCCOC(=O)NCP(Cl)(CNC(=O)OCCOC)(CNC(=O)OCCOC)CNC(=O)OCCOC	103837609	QLBTVMVZYIHWAA-UHFFFAOYSA-N	594.983	1.014	50	40	KDGB	
O=C(COc1ccc(Br)cc1)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	3293513	JSGPFPWSOIPKHN-UHFFFAOYSA-N	532.800	1.963	50	40	KDGB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)NNC(=O)COc1ccc(Cl)cc1)C2=O	14075256	ARSVATUXRYKQQW-PSLXWICFSA-N	508.959	1.546	50	40	KDGB	
O=C(NNC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])cc1	409378242	NWXISHIDMRIGDN-PMACEKPBSA-N	521.438	1.892	50	40	KDGB	
COc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2OC)C=3C#N)c(OC)c1	8780943	BUQYOEJTDLQMFU-WJZJNUFESA-N	502.552	1.896	50	40	KDGB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCC(=O)NNC(=O)COc1ccc(Cl)cc1)C2=O	14075254	ARSVATUXRYKQQW-FATZIPQQSA-N	508.959	1.546	50	40	KDGB	
Cc1c(Cl)cccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O	20212853	GBUYORGZULKBJP-AFUMVMLFSA-N	523.011	1.802	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1cccc(OC)c1	8756061	OPABPMUAHZSUFS-ZMUHTPIZSA-N	506.515	1.249	50	40	KDGB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Cl)[C@@H]2Cl)c1	408690268	UQNYGKDBYGLTOU-DRWMCFHUSA-N	500.291	1.551	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(NC(C)=O)cc2)c(OC)c1	408926633	YXRFPRQGOFNSGZ-ZGCZVDSBSA-N	509.519	1.984	50	40	KDGB	
CCn1nc(C(=O)NNC(=O)c2cc(S(=O)(=O)NCCCN3CCCC3=O)ccc2Cl)c2ccccc2c1=O	102992970	DIASQWYLJRWMBQ-UHFFFAOYSA-N	575.047	1.435	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)cc1OC	408769450	VFJZUKIDEISWTR-DICXZTSXSA-N	528.587	1.893	50	40	KDGB	
CCOC(=O)C1=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1	1758888	AZDCSESOKAQYIM-XLYVWGIVSA-N	519.495	1.717	50	40	KDGB	
Cc1ccc(N2C[C@@H](C(=O)OCC(=O)NNC(=O)COc3ccc(Br)cc3)CC2=O)cc1	13987415	DQWJDXPVOYGEHW-HNNXBMFYSA-N	504.337	1.880	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)c1ccccc1Cl	28213266	PWCULBMVQOUADO-KXQYEYADSA-N	523.011	1.930	50	40	KDGB	
CC(C)[C@@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408682256	KQJTVRDMGYZJKR-HLQCWHFUSA-N	520.380	1.809	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(OC)c1	408926640	YXUKSWWABFXEHN-OOYDSBACSA-N	513.463	1.639	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(OCC(=O)OC)cc2)c(OC)c1	408950311	GVRRSKUQFJTVGL-RJRLBWOVSA-N	554.556	1.967	50	40	KDGB	
CN1C(=O)/C(=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c2ccccc21	409339779	YFVOXKWJWSSADZ-ZQULZTDNSA-N	567.649	1.247	50	40	KDGB	
C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	136702520	OHRURASPPZQGQM-QSVHVVLASA-N	540.708	1.430	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	408972472	CJKGXHHIFOJXQF-WYMPLXKRSA-N	507.463	1.444	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1	409024238	CFNDVZPDWZKELP-BUVRLJJBSA-N	517.564	1.902	50	40	KDGB	
COc1cccc(OC)c1NC(=O)C(=O)Nn1c(NNC(=O)c2ccncc2)nc2ccccc2c1=O	1631464	BFXZERPKTYBWCO-UHFFFAOYSA-N	503.475	1.274	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1OC)C=2C(=O)Nc1ccc(OC)cc1	3764661	IJRHBJSTEYBPPC-AFHVAHMMSA-N	548.577	1.127	50	40	KDGB	
N#C/C(=C\c1c(N2CCN(c3ccccc3)CC2)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1	9003807	MMHVPXBBWLTFBW-UETJRYKRSA-N	518.599	1.231	50	40	KDGB	
CCOC(=O)COc1c(I)cc(/C=N\NC(=O)CN2CCOCC2)cc1OCC	59247072	YLZLEMOGEMGMFZ-NHDPSOOVSA-N	519.336	1.414	50	40	KDGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)NNC(=O)c1ccccc1	408649979	AAXZXMPCAHRPCN-QFIPXVFZSA-N	514.538	1.703	50	40	KDGB	
O=C(CCCCC(=O)NNS(=O)(=O)c1ccc(Cl)cc1)NNS(=O)(=O)c1ccc(Cl)cc1	103611320	ATVDTNNGRCDFLY-UHFFFAOYSA-N	523.420	1.873	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccccc1Cl	408687442	UWBCHYUJBRQCAF-HTQXZECBSA-N	591.640	1.422	50	40	KDGB	
O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1	13134482	VCTSTUNBKPZAPN-UHFFFAOYSA-N	501.908	1.723	50	40	KDGB	
COc1ccc2c(c1)N1[C@H](C=C(C)C)OOC(C)(C)C[C@H]3[C@H]1[C@H]2[C@H](O)[C@@]1(O)C(=O)N2CCC[C@H]2C(=O)N31	100544777	GWIWVUJHTCZBOP-WOQVJNSISA-N	513.591	1.655	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)c1ccccc1F	28213429	VFBIZKOHAWUALT-KXQYEYADSA-N	506.556	1.416	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccc([N+](=O)[O-])c2)cc(Br)c1OCC(N)=O	102458428	UTJVVSHDUMXDAW-JQAMDZJQSA-N	615.361	1.597	50	40	KDGB	
COc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	105584707	ORCLWTREBNOBTQ-FXVMGJAWSA-N	542.639	1.909	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)c(C)c1	3769994	HYGKRFYMJGGKGA-AFHVAHMMSA-N	516.579	1.726	50	40	KDGB	
C[C@H](NC(=O)CO[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12)C(=O)NNC(=O)c1cc2ccccc2cc1O	104052703	WLNBWJXVACNHHZ-YUHLYUKTSA-N	573.599	1.224	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)Nc1cccc([N+](=O)[O-])c1	408676337	CXMANSVIQNSICD-BXLNKUBBSA-N	559.167	1.854	50	40	KDGB	
CCOC(=O)C1=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc([N+](=O)[O-])cc1	1889320	QZKNXBPXYGICJA-LOHYDARVSA-N	519.495	1.717	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc(Cl)cc1	408872467	DVQHTWBYQMKEQW-ZVHZXABRSA-N	508.984	1.494	50	40	KDGB	
COc1c(I)cc(I)cc1/C=N/NC(=O)CN1CCOCC1	103865027	NNGQSRWZKVEMFW-CAOOACKPSA-N	529.116	1.687	50	40	KDGB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)NNC(=O)c2ccc(Br)cc2)CC1	40476515	UGZGWBKTJAICPB-UHFFFAOYSA-N	514.402	1.212	50	40	KDGB	
Cc1nc2ccccn2c1C(=O)NNC(=O)c1cc(S(=O)(=O)NNC(=O)c2c(C)nc3ccccn23)ccc1O	102856211	SNLMYZQJGLWSMO-UHFFFAOYSA-N	562.568	1.003	50	40	KDGB	
COc1ccccc1N1CCN(C(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)CC1	408882093	PPVGMSJMAIOEFB-MIXAMLLLSA-N	532.557	1.342	50	40	KDGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	72332926	IKYZZALDZYIJLW-PBPMXCIYSA-N	512.556	1.353	50	40	KDGB	
CCOc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(O)c(OCC)c2)C=3C(=O)OC)ccc1O	97968847	GMZZCJYJQCONFW-ZXJHQIPZSA-N	535.578	1.719	50	40	KDGB	
COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	408834364	YDBAWTVGBXTGHM-SPIWIXLJSA-N	553.037	1.939	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1	408926414	XVYXARLFXIVFHV-JRASGKOJSA-N	527.490	1.942	50	40	KDGB	
CC(=O)Nc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1	409370258	NRKWSTFXLBAIEI-FGZHOGPDSA-N	533.493	1.942	50	40	KDGB	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](CS)C(=O)O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	100778108	VEBXNNBRQBCJCK-QJIXDHFKSA-N	572.677	1.913	50	40	KDGB	
C=CCOc1c(Br)cc(Br)cc1/C=N/NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	100938708	UKZDOMFASPQIKM-LIMNOBDPSA-N	554.199	1.674	50	40	KDGB	
COc1ccc(NC(=O)/C(CC2=Nc3ccc([N+](=O)[O-])cc3N[C@@H]2O)=N\NC(=O)C[N+](C)(C)C)c(OC)c1	102956279	ROOBYMUBDLGLEI-HSZRJFAPSA-O	528.546	1.636	50	40	KDGB	
COCc1c(Br)c(C)n(CC(=O)N/N=C\c2ccc3c(c2)n(C)c(=O)n3C)c(=O)c1C#N	409086518	FAVVNRCNPWIQKA-OPVMPGTRSA-N	501.341	1.278	50	40	KDGB	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2F)cc(Br)c1OCC(=O)N1CCOCC1	409159200	ZLDRIBJHASYWGL-BRJLIKDPSA-N	537.342	1.923	50	40	KDGB	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)S(C)(=O)=O)c1	59647110	IVOHPVZRBNEWQZ-MZJWZYIUSA-N	544.586	1.908	50	40	KDGB	
Cc1ccc(S(=O)(=O)NNC(=O)CCN2C(=O)/C(=C3\SC(=S)N(CCC(=O)NNS(=O)(=O)c4ccc(C)cc4)C3=O)SC2=S)cc1	150455505	REOFOINHALRQHP-QURGRASLSA-N	742.930	1.335	50	40	KDGB	
O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccc(Br)cc1	408671441	YCSCJIFLDFGHLY-CYBMUJFWSA-N	505.281	1.715	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Cl)[C@@H]3Cl)[C@@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408689996	SYDUMZLNANJPFG-LHVLRZJLSA-N	547.189	1.219	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc(OC)cc1	8757217	YVUIWQPAICGMNV-ZMUHTPIZSA-N	506.515	1.249	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1	100971602	FYDIZLUEXLGGEB-JUXOCIIHSA-N	586.627	1.248	50	40	KDGB	
O=C(CCCCC(=O)NNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)NNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl	102629214	GVKBVTJFMRBHED-UHFFFAOYSA-N	613.414	1.689	50	40	KDGB	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)cc1	20214896	UMLLIFWOPKZMDP-LGVXEURYSA-N	505.553	1.745	50	40	KDGB	
O=C(N/N=C/c1ccncc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408845763	ZHAYRSQAAUVGSN-YALBQKEFSA-N	513.601	1.296	50	40	KDGB	
[N-]=[N+]=Nc1ccc(C(=O)NCCOC(=O)CCSSCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)c(O)c1	100504635	GNQOMIJDIXIKLW-AWEZNQCLSA-N	591.602	1.242	50	40	KDGB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(C)=O	409377967	LCXRNQOGUHFBBD-CLJLJLNGSA-N	697.562	1.759	50	40	KDGB	
COc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1OCc1ccccc1	100835454	LQBGQGXOBQFMFN-OGLMXYFKSA-N	547.576	1.806	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3C(=O)N(C)C(=O)N(C)[C@H]3N2)OC(N)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1	409415815	FYDIZLUEXLGGEB-ZWCUEREDSA-N	586.627	1.248	50	40	KDGB	
O=C(CNC(=O)[C@H]1COc2ccccc2O1)N/N=C1\C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21	100431799	HVMRJSPQJIDVIT-GJJRTCBASA-N	514.494	1.739	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(C)cc1	3769948	WNOXYFLEFGHHSL-JAORQVBISA-N	502.552	1.418	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1	12601500	JAMBPDGQFDYEOF-UHFFFAOYSA-N	514.564	1.018	50	40	KDGB	
Cc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O	20212654	ZLAJNPAXTAUJLF-AFUMVMLFSA-N	523.011	1.802	50	40	KDGB	
O=C(N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccc(I)c(O)c1	408742633	XAIXPYNMYGKEIR-IDTCLIEOSA-N	508.297	1.777	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)S(C)(=O)=O)c(OC)c1	408834404	ZAUHBXCJJYSNQW-MZJWZYIUSA-N	544.586	1.908	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)c(C)c1	3764653	JMERALVWASOBNL-RZXXJPOTSA-N	504.543	1.857	50	40	KDGB	
COc1cccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1OC	105584764	ABWNBTKRFASTBR-MORQCWLFSA-N	572.665	1.918	50	40	KDGB	
CN1C(=O)[C@@]23C[C@]4(n5cc(C[C@]67SS[C@@](CO)(C(=O)N6C)N(C)C7=O)c6ccccc65)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3	150386849	ZRZWBWPDBOVIGQ-OKMJTBRXSA-N	710.885	1.874	50	40	KDGB	in-vitro
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccccc2O)c1	409383667	ZHXDKEHXLYDPHH-FGZHOGPDSA-N	552.492	1.706	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(OC)c1	100971663	GKYGTCPPJUGSOU-YFVAEKQCSA-N	556.601	1.240	50	40	KDGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)NNC(=O)c1ccc(Br)cc1	138919495	KTMMGURNKHFDSG-CQSZACIVSA-N	582.205	1.709	50	40	KDGB	
COc1cc(C(=O)NNC(=O)CCCCC(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	8398902	NRQBBAYURNAHBC-UHFFFAOYSA-N	562.576	1.521	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)cc1OC	408832670	YLXIQUPQVGAXQS-XYGFXTTESA-N	548.618	1.294	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCCOC(C)C)cc(I)c1OCC(=O)N1CCOCC1	409158884	YGUXTANIWYKXRN-VULFUBBASA-N	604.442	1.309	50	40	KDGB	
CCOC(=O)C1=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc2c(c1)OCO2	2051242	DRHFDSZOMIISJJ-XTHAEVHISA-N	517.519	1.358	50	40	KDGB	
COC(=O)c1sc(S(=O)(=O)NCC(=O)NNC(=O)c2ccc(Br)cc2)c(C(=O)OC)c1C	3375489	BPUHQJKAKJFUCF-UHFFFAOYSA-N	548.393	1.132	50	40	KDGB	
C[C@@H](OC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)OCCOCCCl)C(=O)OCCOCCCl	4743238	ZKBIOVYPZIOYMM-HZPDHXFCSA-N	551.369	1.684	50	40	KDGB	
C[C@@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NN	13551025	ZPAPDJWZEFSLTJ-DYESRHJHSA-N	513.595	1.312	50	40	KDGB	
C#CCOc1c(I)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	103864759	QFYIHTBWHXPAQC-GRSHGNNSSA-N	553.138	1.690	50	40	KDGB	
C[C@H](C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)[C@H](C)C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104115035	URPJMSQYIWCDCC-UWVGGRQHSA-N	536.414	1.539	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccccc1/C=N/NC(=O)[C@@H]1C(=O)NC[C@@H]1c1ccccc1	100517744	NVJGSSJZUFWVMC-VCDRVSJPSA-N	536.592	1.646	50	40	KDGB	
CCOc1cc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(O)c(OCC)c2)C=3C(=O)OC)ccc1O	100686785	GMZZCJYJQCONFW-PIZZFGTGSA-N	535.578	1.719	50	40	KDGB	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1	20214721	WHEBMYVBLNXSRT-LEBHPONQSA-N	518.592	1.238	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)Nc1ccccc1	408682670	LERPZWPITVDLOO-BXLNKUBBSA-N	514.170	1.946	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccccc1Cl	408687448	UWBCHYUJBRQCAF-OZJSDOOGSA-N	591.640	1.422	50	40	KDGB	
CC(=O)Nc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1	409370260	NRKWSTFXLBAIEI-YADHBBJMSA-N	533.493	1.942	50	40	KDGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc3c(c2)OCO3)c(OC)c1OC	13556175	NWHZIRNIDMVNKJ-PGGKNCGUSA-N	508.451	1.418	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccc(Cl)cc1	408683386	MRVXSLPOLFBYOV-IHXMYUSMSA-N	591.640	1.422	50	40	KDGB	
O=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1ccncc1)OCc1ccccc1	409002045	LUAAMGLTGRLIPO-QVSUGDHNSA-N	505.531	1.252	50	40	KDGB	
CCOc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1	59888822	VDQYXAGFQXOYDW-OJWZXOLNSA-N	532.619	1.628	50	40	KDGB	
O=C(CCN1CCOCC1)N/N=C/c1cc(I)c(O)c(I)c1	97961099	SGBKSSUOVZXYMP-RQZCQDPDSA-N	529.116	1.774	50	40	KDGB	
CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1cccc(S(=O)(=O)N3CCCCC3)c1)c(=O)n2Cc1ccccc1	103012216	JDIHYOJQZNMPJI-UHFFFAOYSA-N	593.666	1.064	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(OC)cc3OC)o2)cc1	408813412	UFBRRANNSSDBFX-FDVSRXAVSA-N	565.539	1.817	50	40	KDGB	
C[C@@H](C(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)N(c1ccccc1)S(C)(=O)=O	20060721	QARGHXMKNSYNND-ROFPZHMKSA-N	502.593	1.665	50	40	KDGB	
O=S1(=O)C[C@H](I)[C@H](SS[C@@H]2CS(=O)(=O)C[C@@H]2I)C1	100848141	GJTATOOASOZDBR-RULNZFCNSA-N	554.256	1.569	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)NNC(=O)c1ccccc1	408690675	WJXNORUWLAPDTO-PWTXATHPSA-N	571.222	1.159	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	408678726	BVFWQGKUSDNEHV-YAMWFFNZSA-N	650.118	1.920	50	40	KDGB	
COc1cc(/C=N/NC(=O)C(=O)NCc2ccc(C)cc2)cc(Br)c1OCC(=O)N1CCOCC1	409152483	FHXPCNGKUPZOFI-MZJWZYIUSA-N	547.406	1.770	50	40	KDGB	
NC(=O)CNC(=O)C1=C[C@@H](NC(=O)Nc2ccccc2Br)[C@@H](OC(=O)NCCCl)[C@H](OC(=O)NCCCl)C1	4200825	ICCKEUPVNRXWFF-JFIYKMOQSA-N	638.303	1.538	50	40	KDGB	biogenic,in-vitro
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@]3([C@@H](OC)C[C@H]2OC(=O)CCl)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1	257198569	CLITZDLAUPSELL-WPDFWPQMSA-N	722.228	1.438	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccc(Cl)cc1	408683387	MRVXSLPOLFBYOV-LHVLRZJLSA-N	591.640	1.422	50	40	KDGB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccc1C(=O)O	6023306	LGGFJQMQATZRHU-LPYMAVHISA-N	509.382	1.604	50	40	KDGB	
COc1ccc(OCC(=O)N/N=C2\C(=O)N(CN3CCN(C)CC3)c3ccc(Br)cc32)cc1	22938268	ZJZLXFCFXNAFIK-ROMGYVFFSA-N	516.396	1.909	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccc(OCC(=O)NCc3ccco3)cc2)cc1	100145299	HQXZOQDOCKNKBY-VYYCAZPPSA-N	541.586	1.704	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)cc1OC	408783202	LBIAREFMIZVNBI-MWLSYYOVSA-N	521.530	1.361	50	40	KDGB	
COc1ccc(/C(C)=N/OCC(=O)N/N=C2\C(=O)N(CN3CCN(C)CC3)c3ccccc32)cc1OC	20160030	SIZJDWZDVUVMEW-WVTVQVCXSA-N	508.579	1.516	50	40	KDGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)NNC(=O)c1ccc(Cl)cc1	139136121	PLXIKSMEMNDGNC-AWEZNQCLSA-N	537.754	1.600	50	40	KDGB	
O=C(NC[C@H]1CCCO1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1	408878157	XFEBSUPCOUUMFE-HIWDBDMKSA-N	510.334	1.587	50	40	KDGB	
COc1cc(/C=N/NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1OCC(=O)N1CCOCC1	409158901	PKURGGSZYKDFTR-KKMKTNMSSA-N	577.388	1.191	50	40	KDGB	
CCOc1cc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1OCC(=O)N1CCOCC1	409262414	IOUQRBDCWMVNTL-SGTHAQTGSA-N	524.574	1.835	50	40	KDGB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	408687072	UDRJHRIAXMWAGR-MTJCSHQQSA-N	589.193	1.863	50	40	KDGB	
CN1C(=O)/C(=N/NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c2ccccc21	409345978	MWPDOJJEMMWPIG-HEHNFIMWSA-N	512.329	1.554	50	40	KDGB	
O=C(CNS(=O)(=O)c1ccc(Br)cc1)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3	102992986	PLEUQVYDKQHESY-UHFFFAOYSA-N	548.419	1.625	50	40	KDGB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)NNC(=O)c1ccco1	13163372	RWBJDVUGSCKWHE-UHFFFAOYSA-N	514.900	1.246	50	40	KDGB	
NNC(=O)C1=NO[C@@H]2COC3(CCN(c4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])CC3)OC[C@H]12	8763262	NQZPXGJAQKYLIC-GXFFZTMASA-N	504.378	1.226	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccccc1Cl	408691220	YWTZHWTYZVOQQM-LFYJYPCRSA-N	605.667	1.812	50	40	KDGB	
CCOc1cccc(/C=N/NC(=O)Cn2c(C)c(Br)c(COC)c(C#N)c2=O)c1OCC(=O)O	409204626	BWVJEIOWLBKGDP-YCPBAFNGSA-N	535.351	1.950	50	40	KDGB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCC	4726232	VUEKVFDEDDUGEZ-ZJZGAYNASA-N	622.766	1.015	50	40	KDGB	
Cc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	28213062	YYBUTYYVFZAXAI-WMPMWDHYSA-N	502.593	1.585	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1cccc(OC)c1OC	100971664	UOJFNKRVUMRQOC-CDXJDZJCSA-N	556.601	1.240	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3cccc(OC)c3)o2)cc1	408804148	WJVJXUVEXQUIKT-MBTHVWNTSA-N	535.513	1.809	50	40	KDGB	
CC(=O)OOC[C@@H]1O[C@H](n2c(C)nc3ccccc32)[C@H](OOC(C)=O)[C@H](OOC(C)=O)[C@@H]1OOC(C)=O	59677034	SHEMEINQOBLATJ-POHUPDAJSA-N	526.451	1.327	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)c(OC)c1	408954225	NESKYGFFGBZXID-MHPDPDLNSA-N	608.633	1.431	50	40	KDGB	
O=C(CI)NCCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21	22052091	DNXDWMHPTVQBIP-VBQJREDUSA-N	510.442	1.940	50	40	KDGB	in-vitro
Cc1c(CC(=O)NCCOC(=O)CCSSCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)c(=O)oc2cc(N=[N+]=[N-])ccc12	76945694	ULVISUBAJYRYDM-GOSISDBHSA-N	671.688	1.880	50	40	KDGB	in-vitro
COc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC	105584781	SHSQSOKEFAKHEV-UBCTUXONSA-N	572.665	1.918	50	40	KDGB	
NC(=O)[C@H](CSSC[C@H](NC(=O)OCc1ccccc1)C(N)=O)NC(=O)OCc1ccccc1	4802337	ZSWABOZHRNOTPI-ROUUACIJSA-N	506.606	1.928	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])c(OC)c1	408925612	VBRAQZXKKGMHPY-IRSOAJISSA-N	595.613	1.685	50	40	KDGB	
O=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1)OCc1ccccc1	409005045	YXRITRMHWLBLLM-FNDWSXELSA-N	539.501	1.358	50	40	KDGB	
COCc1cc(C)nc(OCC(=O)N/N=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1C#N	409017033	VPGKQFLFCMJWMU-WKIKZPBSSA-N	511.535	1.183	50	40	KDGB	
Cc1cccc(C)c1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	28213536	NIMAACYYSYMQOQ-QESWDSMOSA-N	516.620	1.894	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1	254309313	FYDIZLUEXLGGEB-LZNRXBQRSA-N	586.627	1.248	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)NN=C2C(=O)Nc3ccccc32)c(OC)c1	408957999	XAFQZBXVNAPTEN-NRFANRHFSA-N	507.503	1.738	50	40	KDGB	
COCCNC(=O)CSC1=C(C#N)[C@H](c2ccc(OC)c(Br)c2)[C@@H](C(=O)OC)C(=O)N1	409319018	ZZRXUHGWNOGNSC-DLBZAZTESA-N	512.382	1.691	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)cc1Cl	103896587	LQYSPVNHKBKWCW-ZAHDWXQSSA-N	553.037	1.939	50	40	KDGB	
C/C=C1\NC(=O)[C@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	219697574	OHRURASPPZQGQM-IJOIYIAISA-N	540.708	1.430	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)cc1C	3769996	ODTZZRZRPWGSQJ-ZRELAVNMSA-N	516.579	1.726	50	40	KDGB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2nn(C)c(=O)c3ccccc23)cc1	12532831	BDEUPBNUSZQDGF-UHFFFAOYSA-N	521.555	1.842	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N(C)CCc1cccnc1	103020097	AMEWDZOMCUOTBQ-UHFFFAOYSA-N	536.570	1.265	50	40	KDGB	
O=C(O)CN1C(=O)/C(=N\NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc21	9232607	QNLWYVXBSYLIRW-ITCYTGBBSA-N	504.952	1.692	50	40	KDGB	
C[C@@H]1[C@@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](CS)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]24OO3	105382349	VEBXNNBRQBCJCK-VBEQCSSWSA-N	572.677	1.913	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)c(OC)c1	408954230	NESKYGFFGBZXID-TXSYYCJOSA-N	608.633	1.431	50	40	KDGB	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)N2CCOCC2)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1	409314941	IALLSIVHXWRLEV-ROUUACIJSA-N	524.393	1.787	50	40	KDGB	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	150385204	NAWOJPAQNHVAOM-JMZGHDDKSA-N	642.716	1.646	50	40	KDGB	
CCc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1	409027040	SISWQZMLAQYWBO-PCLIKHOPSA-N	502.593	1.403	50	40	KDGB	
CN1C(=O)[C@]2(Cc3cn([C@@]45C[C@]67SS[C@@](CO)(C(=O)N6[C@@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C	1528998193	ZRZWBWPDBOVIGQ-HHQJMHQBSA-N	710.885	1.874	50	40	KDGB	
COc1ccc(N(CC(=O)NNC2=c3cc(Br)ccc3=NC2=O)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	59857238	UGOBKJRZJMHNPC-UHFFFAOYSA-N	618.422	1.159	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)c1cccc(F)c1	409137485	WSVHEAGNIJSCHG-ZUICHYAESA-N	506.556	1.416	50	40	KDGB	
CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@@H](C(=O)ON1C(=O)CCC1=O)C(C)C	8424327	IHAUUIUYARTTDT-DENIHFKCSA-N	543.448	1.766	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1ccccc1/C=N/NC(=O)[C@@H]1C(=O)NC[C@@H]1c1ccccc1	105420467	NVJGSSJZUFWVMC-XQSCLIHFSA-N	536.592	1.646	50	40	KDGB	
C[C@@H](C(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)N(c1ccccc1)S(C)(=O)=O	36093930	QARGHXMKNSYNND-MLVWDMHNSA-N	502.593	1.665	50	40	KDGB	
CCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@H]1[C@H](I)[C@H](O)[C@H]5[C@@]2(C(=O)OCC)[C@H]4[C@H](I)[C@@H]3O	102676377	VNBARZSWQGPKBE-CUCHNBSSSA-N	588.176	1.180	50	40	KDGB	
COc1ccccc1/C=N/NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	105584693	KPRUEKGSWMKJGZ-HXTHCWADSA-N	542.639	1.909	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1	408926410	XVYXARLFXIVFHV-CVROGOTKSA-N	527.490	1.942	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)ccc1OC(C)=O	8969032	UBCZFKOFYXJUMF-GZIVZEMBSA-N	517.553	1.266	50	40	KDGB	
CC(C)[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408682255	KQJTVRDMGYZJKR-CJBAZIHXSA-N	520.380	1.809	50	40	KDGB	
COc1cc(/C=N/NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)ccc1O	409026703	VNWILUGIHSWHAO-VXLYETTFSA-N	503.318	1.922	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1O	408774924	DPSNPCLWIDBGRD-XBIXJXDHSA-N	558.638	1.615	50	40	KDGB	
COc1c(I)cc(/C=N/NC(=O)CN2CCOCC2)cc1I	408735352	OEAAFWWIMXHHCR-CAOOACKPSA-N	529.116	1.687	50	40	KDGB	
N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	103099033	UBRSYOYWKXIONF-MOSHPQCFSA-N	584.607	1.362	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1OC	408779839	LYLJSRXGYHRAIP-YSMPRRRNSA-N	514.560	1.584	50	40	KDGB	
C[C@H]1CCCCN1Cc1c(C(=O)N/N=C\c2ccc(OC(=O)N3CCOCC3)cc2)nnn1-c1nonc1N	102279071	SIEMJBFXPCYNNX-IMVGLAPISA-N	538.569	1.202	50	40	KDGB	
Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(=O)N/N=C/C=C/c2ccc([N+](=O)[O-])o2)n(C)c1=O	10386399	VEFXFGWCWGGQRH-RQTKGAAPSA-N	506.479	1.362	50	40	KDGB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O	70708324	OSNNWVJFVLNOBQ-LGLCFKKRSA-N	605.729	1.889	50	40	KDGB	biogenic
CC(C)[C@@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408683021	MGGBWVNEOCTSJH-HLQCWHFUSA-N	518.364	1.585	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	408689456	RYKHIEHFNQHQTG-CDRONTLASA-N	605.667	1.811	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](O[C@@]2(CCl)O[C@@H](CCl)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl	70665081	WBOCSUAOZWICQT-VADWFHQSSA-N	607.820	1.198	50	40	KDGB	
COc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1	408607709	NTJOBHWBRHKHRC-DHRITJCHSA-N	549.378	1.793	50	40	KDGB	
O=C(NNC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])cc1	409378244	NWXISHIDMRIGDN-VQTJNVASSA-N	521.438	1.892	50	40	KDGB	
COCc1c(C(=O)N/N=C/c2cc(I)cc(I)c2O)nnn1-c1nonc1N	97997109	DLJOUQAVLSTDSJ-JJPRUIFNSA-N	610.110	1.058	50	40	KDGB	
O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	2655314	PBAVKYGYYFGYLJ-UHFFFAOYSA-N	521.511	1.570	50	40	KDGB	
CCOc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O	20210417	GRYRJAIIORKXDO-PCLIKHOPSA-N	518.592	1.239	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409389371	YMBBYDMQNROYKT-FCHUYYIVSA-N	581.490	1.909	50	40	KDGB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Cl)[C@@H]4Cl)[C@@H]3C2=O)c1	408690270	UQNYGKDBYGLTOU-MTJCSHQQSA-N	500.291	1.551	50	40	KDGB	
O=C(COC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)NNC(=O)c1ccc(Br)cc1	408677545	AUANFUPUWVSLMM-MRXNPFEDSA-N	530.331	1.842	50	40	KDGB	
O=C(N/N=C/c1cccnc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	59472924	ARNJIVFKLGMENT-ALAMRGAJSA-N	513.601	1.296	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1ccc(OC)c(OC)c1	221925084	GKYGTCPPJUGSOU-CUWPLCDZSA-N	556.601	1.240	50	40	KDGB	
O=C(O)[C@@H](CSSC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	100530931	CYRQHMQXLXIGIL-HZPDHXFCSA-N	610.626	1.048	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NNS(=O)(=O)c3ccccc3)cc2)cc1	13148785	ZXSCUTQWOQGUCM-UHFFFAOYSA-N	502.574	1.747	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)c1ccc(I)cc1	409026271	KQBSKDNGNIIHJK-VXLYETTFSA-N	501.302	1.906	50	40	KDGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)NNC(=O)c1ccccc1Cl	138678612	RTEJYAYMPRTPPI-ZDUSSCGKSA-N	537.754	1.600	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Cl)[C@H]3Cl)[C@@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408689995	SYDUMZLNANJPFG-IHXMYUSMSA-N	547.189	1.219	50	40	KDGB	
O=C(NCc1ccco1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	408785316	YKQJICORXJTESV-JJFYIABZSA-N	509.338	1.880	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)N[P@@](=O)(NCCCO)N(CCCl)CCCl)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	150395493	YSMWTXUHFBZCCS-PDOSPJCUSA-N	705.529	1.276	50	40	KDGB	
C#CCOc1c(I)cc(I)cc1/C=N/NC(=O)c1nonc1N	408731633	MLPPTGNUGCHHIB-UBKPWBPPSA-N	537.055	1.637	50	40	KDGB	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)cc1	408871081	XRZIAGSZJGMBQK-MNVTYAKESA-N	502.593	1.585	50	40	KDGB	
O=C(N/N=C/c1ccccn1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408841012	IDABRTCIBDIGLZ-YALBQKEFSA-N	513.601	1.296	50	40	KDGB	
COC(=O)c1ccc(/C=N/NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	409027257	CMUNKRBNYZKZPO-RGVLZGJSSA-N	515.329	1.994	50	40	KDGB	
COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)CC1	58880718	HCQFJFLZMLDTSK-STBIYBPSSA-N	519.558	1.782	50	40	KDGB	
COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)CC1=O	408663671	BAXVLPLJFXOSDD-ZDUSSCGKSA-N	535.307	1.723	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(NC(C)=O)cc2)c(OC)c1	408926629	YXRFPRQGOFNSGZ-JXHYGPBUSA-N	509.519	1.984	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)c1cccc(Cl)c1	28213279	NHJYMPDQYZFEMW-ZUICHYAESA-N	523.011	1.930	50	40	KDGB	
O=C(NNC(=O)c1ccc(N2C(=O)c3ccc(C(=O)NNC(=O)c4ccncc4)cc3C2=O)cc1)c1ccncc1	97996129	ANYXRZIZGKNXHO-UHFFFAOYSA-N	549.503	1.427	50	40	KDGB	
COC(=O)c1c(C)nc(=O)[nH]c1-c1ccc(OCC(=O)N/N=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c(OC)c1	100304644	NCPKDXRZBHJHKG-KBKYJPHKSA-N	555.500	1.995	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](Cc2ccc(N(CCCl)CCCl)cc2)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	150484773	YTYJVUKPLORIGH-BFKOJAHSSA-N	761.656	1.944	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](COCC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Cl	245264971	FEVUPVOCTNWMLS-TYUPTAJZSA-N	649.901	1.673	50	40	KDGB	
CCOc1ccc(Br)cc1S(=O)(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	2643400	BDCBRJNCIYEGBP-UHFFFAOYSA-N	548.437	1.492	50	40	KDGB	
O=C(N/N=C/c1cccc2c1OCCO2)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	100434237	GNROXPFIBJWIFE-UBCTUXONSA-N	570.649	1.672	50	40	KDGB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1	102998962	KDLAXBOOHUBTQI-UHFFFAOYSA-N	574.637	1.592	50	40	KDGB	
O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C1/C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21	12321047	HVMRJSPQJIDVIT-HMBVOULASA-N	514.494	1.739	50	40	KDGB	
COC(=O)COc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	100935489	QPVARCIMZSNFAW-QMFOPCRCSA-N	600.675	1.453	50	40	KDGB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccco2)ccc1OC(C)=O	409381777	NHGPQXHUDHDDIC-DNQXCXABSA-N	642.526	1.444	50	40	KDGB	
Cn1c(=O)c2c(nc3n(CCCC(=O)N/N=C4/C(=O)Nc5ccccc54)c(-c4ccccc4)cn23)n(C)c1=O	100240866	JULZHBYKPOLHRS-UHFFFAOYSA-N	524.541	1.606	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccccc1Cl	408691222	YWTZHWTYZVOQQM-XRWATXQWSA-N	605.667	1.812	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)ccc1OCC(N)=O	408881566	NCANYCKZBBTTMC-PYGAFPFSSA-N	508.984	1.906	50	40	KDGB	
COc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(OC)c(OC)c(OC)c2)C=3C#N)cc(OC)c1OC	101659992	GULJEKPGMXGHTB-WJZJNUFESA-N	562.604	1.913	50	40	KDGB	
COc1cc(/C=N/NC(=O)Cn2c(=O)sc3ccccc32)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O	32598082	RRUUYCDAQHQLSK-LVGSUZFTSA-N	514.541	1.869	50	40	KDGB	
CC(C)NC(=O)COc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	408832375	WPFPJKAEKAFHMK-WSFYNJOLSA-N	627.745	1.804	50	40	KDGB	
COC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)cc1	409026388	NUEGXNJQTFALBU-SRZZPIQSSA-N	545.355	1.759	50	40	KDGB	
COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	20061286	YMZKKZPLDOJREQ-RAQUAXEKSA-N	518.592	1.286	50	40	KDGB	
O=C(Nc1nnc(SSc2nnc(NC(=O)c3cc(O)nc(O)n3)s2)s1)c1cc(O)nc(O)n1	408718341	SUCIPVXHNSRVHX-UHFFFAOYSA-N	540.550	1.096	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409388291	TXUSTUCUDNMJOJ-KAYWLYCHSA-N	682.591	1.860	50	40	KDGB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1	100343521	WJRGWSFSWIVUFV-UHFFFAOYSA-N	534.660	1.641	50	40	KDGB	
O=c1[nH]c(=O)n(C[C@@H](Br)CBr)c(=O)n1C[C@@H](Br)CBr	3097987	AIWSPAYTQVIWSP-WDSKDSINSA-N	528.821	1.015	50	40	KDGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)NNC(=O)c1ccc(Br)cc1	408651794	DYZOCAHTZRYESO-ZDUSSCGKSA-N	537.754	1.600	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	408690341	VABJFFDHIHRNOI-PBDPTEOLSA-N	605.667	1.811	50	40	KDGB	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)cc1	408828268	LUKWDTKBMRAOGS-ANPILJTHSA-N	532.619	1.674	50	40	KDGB	
C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)nnn1-c1nonc1N	2388057	WWZRIHPZTDWVIV-SNVBAGLBSA-N	529.359	1.456	50	40	KDGB	
COc1ccc(NC(=O)/C(CC2=Nc3ccc([N+](=O)[O-])cc3N[C@H]2O)=N\NC(=O)C[N+](C)(C)C)c(OC)c1	18176012	ROOBYMUBDLGLEI-QHCPKHFHSA-O	528.546	1.636	50	40	KDGB	
C[C@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NN	13551029	ZPAPDJWZEFSLTJ-LAUBAEHRSA-N	513.595	1.312	50	40	KDGB	
CC(=O)Nc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	408685763	RGZFBRARYQJZOZ-DJQNJWNESA-N	571.222	1.905	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCl)CCCl)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	104084629	GXHKPILZOLEJQJ-IUTIQHPMSA-N	598.480	1.154	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)NNC(=O)c1ccc(Cl)cc1	408684636	KADGSZWDULSLQH-PWTXATHPSA-N	605.667	1.812	50	40	KDGB	
Cn1cnnc1SCC(=O)N/N=C/c1cc(I)cc(I)c1O	101033522	DKGWYMPNXKPOBZ-SYZQJQIISA-N	543.128	1.972	50	40	KDGB	
COc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(OC)c1OC	101509121	KCYAPAXKWHNFBQ-ZVHZXABRSA-N	555.451	1.932	50	40	KDGB	
CCOc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	408829948	QPFMGWMJAHCUMG-NQLRXCNRSA-N	532.619	1.676	50	40	KDGB	
Cc1cc(=O)oc2cc(OCC(=O)NNC(=O)CCCCCNS(=O)(=O)c3ccc4c(c3)OCCO4)ccc12	102993896	RCLNWQGPMRZYDA-UHFFFAOYSA-N	559.597	1.938	50	40	KDGB	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc(Br)c1OCC(=O)N1CCOCC1	409157061	PTTAUNOAQZPGDH-BRJLIKDPSA-N	537.342	1.923	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCc3ccco3)o2)cc1	408874586	CEDGWLNUDAFABX-VYYCAZPPSA-N	509.475	1.071	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1cccc2ccccc12	408880164	GGPZSZSMMAWDBM-WPWMEQJKSA-N	524.599	1.994	50	40	KDGB	
COc1cc(/C=N/NC(N)=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408889214	FPBVTGUMKLTGFM-QGMBQPNBSA-N	520.261	1.978	50	40	KDGB	
CCn1nc(C(=O)NNC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2c1=O	102992965	WLPGAXMPWNBXCZ-SFHVURJKSA-N	561.642	1.049	50	40	KDGB	
COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc3c(c2)n(C)c(=O)n3C)c1C#N	409091957	RWRMQQUXEUGWKS-PGGKNCGUSA-N	501.341	1.890	50	40	KDGB	
CCN(CC)C(=O)CNS(=O)(=O)c1ccccc1C(=O)N/N=C/c1cc([N+](=O)[O-])cc(OC)c1O	95481765	AEMHJIOPAKCKJT-WSDLNYQXSA-N	507.525	1.220	50	40	KDGB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c(OC)c1	408689928	ZRINFTNPQSWDNO-MUEHPZDASA-N	574.222	1.963	50	40	KDGB	
O=C(O)COc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	103864556	CYKAVIUKRKZSEM-WSVATBPTSA-N	526.125	1.299	50	40	KDGB	
Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)CC1=O	138603517	RQEYTFSSPIQAII-OAHLLOKOSA-N	517.336	1.255	50	40	KDGB	
Cc1ccc(C)c(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)c1	408875061	CFZNXOUXHXIKQM-VATWTLTGSA-N	516.620	1.894	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cccc([N+](=O)[O-])c1	409027287	FUEWTXGCQWALNV-FYJGNVAPSA-N	506.497	1.256	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)cc1	102206174	LURRDNAVDCDTCS-VIFKZZAPSA-N	536.592	1.646	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NNC(=O)c1ccccc1	408684098	JNEPQGRCNSJGCI-TXFWVUOCSA-N	509.518	1.883	50	40	KDGB	
COC(=O)c1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(C(=O)OC)cc2)C=3C(=O)OC(C)C)cc1	97968570	XUEWSHYJHZGAKK-JFLYLQGUSA-N	559.600	1.862	50	40	KDGB	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1	9424863	LMUVHRSGPFKMKS-AUEPDCJTSA-N	509.439	1.597	50	40	KDGB	
O=C(CN(c1ccccn1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	408828674	IOHWZQPRNJIDIQ-MTDXEUNCSA-N	537.598	1.665	50	40	KDGB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	408689081	YDGMUUAFMZEQES-OOLZNYFQSA-N	544.196	1.955	50	40	KDGB	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](Cl)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	118928788	XCJUXWOCLLPHII-AJIVVIJOSA-N	539.065	1.926	50	40	KDGB	in-man
COCc1c(Br)c(C)n(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c(=O)c1C#N	409005263	UCHKEVXXHWELNY-ZRGSRPPYSA-N	560.409	1.748	50	40	KDGB	
CCOc1cc(/C=N\NC(=O)COc2nc(C)c(Br)c(COC)c2C#N)ccc1OCC(N)=O	409206244	WLZIZKQALFDWSH-WMDMUMDLSA-N	534.367	1.963	50	40	KDGB	
COc1ccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc1Cn1nc(C)c(Br)c1C	2542026	YBYRTRDQPGQEBD-LIMNOBDPSA-N	529.359	1.938	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1ccccc1/C=N/NC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1	229926472	NVJGSSJZUFWVMC-BFCJYFSYSA-N	536.592	1.646	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)Nc1ccc(OC)cc1	8757215	YVUIWQPAICGMNV-OLROSQPISA-N	506.515	1.249	50	40	KDGB	
O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Br)NNC(=O)c1ccc(Br)cc1	408677229	BIHFMZPFAOOOQH-ORIIPUBOSA-N	516.142	1.324	50	40	KDGB	
COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1	138862508	VSOUCDAWDREWHK-OAHLLOKOSA-N	518.320	1.593	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)cc1OC	408832666	YLXIQUPQVGAXQS-WSSSDRMFSA-N	548.618	1.294	50	40	KDGB	
COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)CC1	408996491	IFSHQABFHDGUKJ-QHFGQAMDSA-N	523.590	1.168	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1OCC(=O)N1CCOCC1	409260219	MTUUEPMJXNCTEG-RGKQAONTSA-N	512.538	1.965	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)cc1Cl	103896592	LQYSPVNHKBKWCW-SPIWIXLJSA-N	553.037	1.939	50	40	KDGB	
NS(=O)(=O)c1ccccc1C(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	104295685	GHXAAEBMVRFPGI-GGMSWHNTSA-N	567.496	1.667	50	40	KDGB	
C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	254096184	OHRURASPPZQGQM-GIYQUZJESA-N	540.708	1.430	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)ccc1OC(C)=O	409388916	YACWHEOQPWDTSN-IZLXSDGUSA-N	709.617	1.810	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(C)cc1C	3769942	SZRDMPTZVSJDTJ-AFHVAHMMSA-N	516.579	1.726	50	40	KDGB	
COc1cc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@]3(C)O4)cc2)cc(OC)c1OC	409377961	MEIONPFIIMKQBK-KKUFGCHNSA-N	525.514	1.770	50	40	KDGB	
COc1cc(/C=N/NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC(=O)N1CCOCC1	4352831	ZYIHICIJWWQCJI-XODNFHPESA-N	539.614	1.733	50	40	KDGB	
O=C(CNC(=O)[C@H]1COc2ccccc2O1)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21	97950354	DVIHKBNVDZQHIM-CQSZACIVSA-N	538.152	1.940	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Cl)[C@@H]1Cl)NNC(=O)c1ccc(Cl)cc1	408690941	XHVDFSNDNVDFBW-BXLNKUBBSA-N	502.738	1.110	50	40	KDGB	
COc1cc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@@H]3[C@H](C(=O)O)[C@H]4C=C[C@@]3(C)O4)cc2)cc(OC)c1OC	409377965	MEIONPFIIMKQBK-ZFUOYSMOSA-N	525.514	1.770	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)NNC(=O)c2ccccc2O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409387049	NDXPHRFWDJMFEX-IZZNHLLZSA-N	668.564	1.557	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1	16321247	ORACDTYBVIDMCE-ZVBGSRNCSA-N	511.354	1.907	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	408690340	VABJFFDHIHRNOI-KDAYCLEISA-N	605.667	1.811	50	40	KDGB	
O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2Br)NNC(=O)c1ccc(Br)cc1	408677230	BIHFMZPFAOOOQH-SLQSZJTJSA-N	516.142	1.324	50	40	KDGB	
COCCCNC(=O)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	408770846	BGAQDTLYIOAJTJ-NHDPSOOVSA-N	501.359	1.123	50	40	KDGB	
Cc1cc2c(cc1/C=N/NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)OCO2	409001821	KWIFPLPQBMAOFB-MULGWIABSA-N	562.579	1.894	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC	408862420	JEXRGHMOXCKYBY-ZAVGGQCXSA-N	602.691	1.927	50	40	KDGB	
CCOC(=O)C1=NO[C@H](Cc2c(/C=N\NC(=O)c3cc(=O)n4ccsc4n3)c3c(c(OC)c2OC)OCO3)C1	100238760	MYVFFIKDSRSZAT-RAASSPFASA-N	557.541	1.516	50	40	KDGB	
COCCNC(=O)CSC1=C(C#N)[C@@H](c2ccc(OC)c(Br)c2)[C@H](C(=O)OC)C(=O)N1	409319021	ZZRXUHGWNOGNSC-SJORKVTESA-N	512.382	1.691	50	40	KDGB	
O=C(NN[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1	12539036	SUDCMKMFGUGJMR-NRFANRHFSA-N	512.486	1.863	50	40	KDGB	
C[C@H](O)[C@@H](NC(=O)CCCNC(=O)CCC(=O)O[C@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@]24OO3)C(=O)O	102817088	NVIFNUDEDQJOMS-QNTRVYGUSA-N	570.636	1.364	50	40	KDGB	
COc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(OC)c1	105584770	IVZRECRLEVYVLL-BYEYKRMRSA-N	572.665	1.918	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc(I)c1OCC(N)=O	408998599	BKHIHLVTJODJMN-WYTZTBQBSA-N	747.543	1.725	50	40	KDGB	
O=C(NCc1cccc(CNC(=O)NNC(=O)[C@H]2COc3ccccc3O2)c1)NNC(=O)[C@@H]1COc2ccccc2O1	102985807	YRMZEGUXPHFLOJ-PSWAGMNNSA-N	576.566	1.027	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccccc2O)ccc1OC(C)=O	409387051	NDXPHRFWDJMFEX-UIOOFZCWSA-N	668.564	1.557	50	40	KDGB	
CCOc1ccc(S(=O)(=O)NNC(=O)CCCCC(=O)NNS(=O)(=O)c2ccc(OCC)cc2)cc1	6601244	FSTXBBNYMMTHAC-UHFFFAOYSA-N	542.636	1.364	50	40	KDGB	
Cc1ccc(S(=O)(=O)NNC(=O)CCCCC(=O)NNS(=O)(=O)c2ccc(C)cc2C)c(C)c1	11565552	KGSSFFBGWVFFBC-UHFFFAOYSA-N	510.638	1.800	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc2c(c1)OCO2)c1ccc(I)cc1	409027172	BGTMDCUUKLXYLY-DJKKODMXSA-N	501.302	1.936	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1	100971609	FYDIZLUEXLGGEB-SFGWALBWSA-N	586.627	1.248	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3OC)o2)cc1	408799745	KRMXWPHMIOJPIC-MBTHVWNTSA-N	535.513	1.809	50	40	KDGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)C(c2ccccc2)c2ccccc2)C1)NNC(=O)c1ccccc1	408649978	AAXZXMPCAHRPCN-JOCHJYFZSA-N	514.538	1.703	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)Cn2c(C)c(Br)c(COC)c(C#N)c2=O)ccc1OCC(=O)N1CCOCC1	409205876	QAXZWGXNUBKGNZ-VFLNYLIXSA-N	604.458	1.724	50	40	KDGB	
COCc1c(Br)c(C)nc(OCC(=O)N/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)c1C#N	409010383	DPPSTARCELZKCU-PPDIBHTLSA-N	560.405	1.937	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1	100145419	MOVLHIFHFDOGAA-CCVNUDIWSA-N	589.030	1.917	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccccc1/C=N/NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1	100517747	NVJGSSJZUFWVMC-VIFKZZAPSA-N	536.592	1.646	50	40	KDGB	
CCN(CC)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)c(O)c1	2207588	DIEIDMKVLVHDQB-AUEPDCJTSA-N	516.613	1.884	50	40	KDGB	
CCn1nc(C(=O)NNC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2c1=O	102992961	WLPGAXMPWNBXCZ-GOSISDBHSA-N	561.642	1.049	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	100958722	DLALTQWXCMULER-MZJWZYIUSA-N	571.568	1.822	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccccc1C	3769922	LSFQATVUEHNYLA-JCAJYURWSA-N	502.552	1.418	50	40	KDGB	
NC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1	28214963	BFKAQLVCUSTPPM-AFUMVMLFSA-N	511.516	1.805	50	40	KDGB	
O=C(N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O)c1ccc(I)c(O)c1	408742632	XAIXPYNMYGKEIR-AHURVMIPSA-N	508.297	1.777	50	40	KDGB	
O=C1C=CC(=O)N1C(=O)NC(NC(=O)N1C(=O)C=CC1=O)c1ccc(N(CCCl)CCCl)cc1	1695768	MHGRTARTUPXHGR-UHFFFAOYSA-N	508.318	1.238	50	40	KDGB	
O=C(O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCSSc1ccccn1	97950151	FVYCUTAHKAPGJJ-UHFFFAOYSA-N	550.696	1.903	50	40	KDGB	
COc1ccc(/C=N/OCC(=O)N/N=C2/C(=O)N(CN3CCOCC3)c3ccc(Br)cc32)cc1	96022711	DTSYBTHIRIWWDZ-UAWVNPCDSA-N	530.379	1.965	50	40	KDGB	
COc1cccc(/C=N\NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1O	97965534	NFXLWKCLVFHXNS-FXTYVIBOSA-N	558.638	1.615	50	40	KDGB	
COC(=O)/C(=N/NC(N)=O)[C@@H](C(=O)C(=O)Nc1ccccc1C(=O)OC)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O	104294988	PQRFCHIHLJHGME-UGRMOOCWSA-N	612.555	1.842	50	40	KDGB	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccncc3)C2=O)SC1=S)NNC(=O)c1ccncc1	150454905	WJUWXTOTHZDPQK-FMQUCBEESA-N	672.796	1.191	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)N/N=C/c1ccc(N2CCN(C)CC2)o1	1529548847	ORYYRDLIZRPBMK-SJUCLPJRSA-N	540.646	1.916	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)cc1OC	20211417	TTYGCZODWFHVFK-OEAKJJBVSA-N	521.552	1.365	50	40	KDGB	
C/C(=N\NC(=O)c1[nH]n[n+](-c2nonc2N)c1CSc1nc2ccccc2o1)c1ccc(-n2cnnn2)cc1	102269354	BQOPNDZTWYNVCD-RPPGKUMJSA-O	544.541	1.215	50	40	KDGB	
COC(=O)COc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1I	409234569	NVOFUBWYTMYYPD-WAPJZHGLSA-N	555.066	1.549	50	40	KDGB	
C[C@@H](NC(=O)CO[C@H]1[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12)C(=O)NNC(=O)c1cc2ccccc2cc1O	104052680	WLNBWJXVACNHHZ-WVQAZTQJSA-N	573.599	1.224	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1Cl	8439815	RTEHKIUERDYXQC-ZVHZXABRSA-N	508.984	1.494	50	40	KDGB	
O=C(N/N=C/c1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	15226112	RUPPDUURLBURNP-UPQSEYGOSA-N	512.613	1.901	50	40	KDGB	
COc1cccc(/C=N/NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1O	409028380	MPFHJOXOBAKZIA-VXLYETTFSA-N	503.318	1.922	50	40	KDGB	
O=C(O)[C@H](CSSC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	100530923	CYRQHMQXLXIGIL-HOTGVXAUSA-N	610.626	1.048	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NNC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2)cc1	102998727	HRXXVJGXEAKVSD-UHFFFAOYSA-N	599.691	1.983	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C/c2cc(Br)c(OCC(=O)N3CCOCC3)c(OC)c2)cc1OC	409170563	VLMFHMFRUATDJV-WKULSOCRSA-N	607.458	1.522	50	40	KDGB	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\NNC(=O)C(=O)NN/C=C1\C(=O)N(c2ccc(C)cc2)N=C1C	20073511	PKADUWOZBOXTST-JZTLMNBPSA-N	514.546	1.458	50	40	KDGB	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)N2CCOCC2)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1	409314934	IALLSIVHXWRLEV-MSOLQXFVSA-N	524.393	1.787	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)ccc1OCC#N	409003030	QROQBDDVWWUDLQ-SESJVBEVSA-N	555.588	1.366	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)ccc1OC(C)=O	409388918	YACWHEOQPWDTSN-NSOVKSMOSA-N	709.617	1.810	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)cc1C	3769998	ODTZZRZRPWGSQJ-AFHVAHMMSA-N	516.579	1.726	50	40	KDGB	
O=S1(=O)C[C@H](SS[C@@H]2CS(=O)(=O)C[C@@H]2I)[C@H](I)C1	100848135	GJTATOOASOZDBR-SOSBWXJGSA-N	554.256	1.569	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccc(/C=N/NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)cc1	102206169	LURRDNAVDCDTCS-VCDRVSJPSA-N	536.592	1.646	50	40	KDGB	
COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)c1	408659177	MFROIZQSDFFOPK-AWEZNQCLSA-N	520.336	1.824	50	40	KDGB	
CCOC(=O)C1=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)c(OC)c1	1827505	LUFGPZBSLAVJCI-PKZJLGKPSA-N	521.551	1.329	50	40	KDGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C(=O)NNS(=O)(=O)c3ccc(C)cc3)c(C)nc2C)cc1	1636140	BBJHLCNZJSCVJN-UHFFFAOYSA-N	531.616	1.562	50	40	KDGB	
O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)NNC(=S)NCCN1CCOCC1	14361242	AJILEQHAHHHUMN-UHFFFAOYSA-N	529.066	1.858	50	40	KDGB	
Cc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1C	20061021	FBUDURKBIVYTGT-MFKUBSTISA-N	502.593	1.457	50	40	KDGB	
COc1ccccc1N1CCN(C(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)CC1	408865189	BRUXLROXTNGAQS-LQNQUEJISA-N	567.002	1.995	50	40	KDGB	
O=C(COc1nsnc1N1CCOCC1)N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl	97957625	JFNVUDUBAHZCJM-LSFURLLWSA-N	538.995	1.527	50	40	KDGB	
CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1	15952156	OACFEEVUECGKRE-XDJHFCHBSA-N	500.577	1.989	50	40	KDGB	
Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)CC1=O	138603634	RQEYTFSSPIQAII-HNNXBMFYSA-N	517.336	1.255	50	40	KDGB	
COc1cc(/C=N/NC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)NCc1ccccc1	409256138	OBNIQIMVEPGVRB-FJEPWZHXSA-N	518.526	1.886	50	40	KDGB	
CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4[C@H]2C(=O)[C@]1(CO)SS3	642881709	PPHPUTPXOFHSOC-YUJLZEMCSA-N	695.870	1.776	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1cc(OC)c(OC)c(OC)c1	221924915	FYDIZLUEXLGGEB-JLMWRMLUSA-N	586.627	1.248	50	40	KDGB	
CC(C)c1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1	20209063	CVBGHDIIXZZAAM-WGOQTCKBSA-N	516.620	1.964	50	40	KDGB	
O=C(COc1nsnc1N1CCOCC1)N/N=C\c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl	100908151	JFNVUDUBAHZCJM-AFPJDJCSSA-N	538.995	1.527	50	40	KDGB	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1	103212351	POMYPBTZLIDJCU-UHFFFAOYSA-N	553.663	1.255	50	40	KDGB	
CCn1c(SCC(=O)NNC(=O)c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	12578275	QDLPACJRAFMHFY-UHFFFAOYSA-N	509.635	1.692	50	40	KDGB	
COc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)cc2OC)C=3C#N)c(OC)c1	12419939	BUQYOEJTDLQMFU-VTLKFIQUSA-N	502.552	1.896	50	40	KDGB	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)S(C)(=O)=O)c1	408876041	MHLYRAFZUQWGGX-ZMOGYAJESA-N	506.581	1.524	50	40	KDGB	
NNC(=O)C1=NO[C@H]2COC3(CCN(c4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])CC3)OC[C@@H]12	8763263	NQZPXGJAQKYLIC-MFKMUULPSA-N	504.378	1.226	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1OC	58873754	HRKMAPHSAQUFEX-CLQLBINOSA-N	512.563	1.187	50	40	KDGB	
CCOC(=O)C1=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)c(OC)c1	1827503	LUFGPZBSLAVJCI-UYNZCYITSA-N	521.551	1.329	50	40	KDGB	
COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)c3ccccc3Br)[C@@H](O)[C@H](OC(=O)NCCCl)C2)C(N)=O)cc1	4221614	RSYHKVWFYAICFM-KAOXLYBCSA-N	637.915	1.794	50	40	KDGB	biogenic,in-vitro
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)SC1=S)NNC(=O)c1ccc([N+](=O)[O-])cc1	196144722	QESWVYWDFOHFQS-FMQUCBEESA-N	732.760	1.438	50	40	KDGB	
CCOc1cc(/C=N\NC(=O)CN2CCOCC2)cc(I)c1OCC(=O)OC	408988649	FFFCKXPJMWQBNL-JMIUGGIZSA-N	505.309	1.024	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1F	28213425	VFBIZKOHAWUALT-JMJNUIHMSA-N	506.556	1.416	50	40	KDGB	
COc1cc(OC)c(OC)cc1/C=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	97959580	CMAMUXJEYCWSLC-OYKKKHCWSA-N	555.451	1.932	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(I)c1OCC(=O)O	409001315	HRJYVDJMXIRYCJ-LLKDONKNSA-N	700.483	1.532	50	40	KDGB	
CCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1	12568606	SVUNLBQDJXNGBQ-MRDQGFSESA-N	515.611	1.974	50	40	KDGB	
C[C@@H](NC(=O)CO[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12)C(=O)NNC(=O)c1cc2ccccc2cc1O	104052696	WLNBWJXVACNHHZ-PUBXKLLKSA-N	573.599	1.224	50	40	KDGB	
NS(=O)(=O)c1ccccc1C(=O)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc([N+](=O)[O-])cc1	104295678	GHXAAEBMVRFPGI-OSWZSTQVSA-N	567.496	1.667	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1	100145428	LNALXXYGVCGDBB-RWPZCVJISA-N	568.612	1.572	50	40	KDGB	
O=C(COc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1)NC[C@@H]1CCCO1	408873494	UUHQDPGCICPOOQ-YZXMWBLDSA-N	669.782	1.575	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408684125	JNZXQIXNIKLUMA-OOLZNYFQSA-N	650.118	1.921	50	40	KDGB	
O=C(CN(c1cccnc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	408826342	DBPLPKPJFKUBBU-OGLMXYFKSA-N	537.598	1.665	50	40	KDGB	
CCc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	28213229	QWXDNZSPFWTAPB-QYJQOTDOSA-N	516.620	1.839	50	40	KDGB	
COc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]	408830723	NMMHYFUVSVLDRW-OINMWHHXSA-N	587.636	1.818	50	40	KDGB	
COc1cccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	408689054	XXYBRLNAITYQFZ-HPKFOSBRSA-N	544.196	1.955	50	40	KDGB	
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	102994616	UGJNFMOHVGORHZ-UHFFFAOYSA-N	562.095	1.047	50	40	KDGB	
Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1	408655767	MCHKIXIODDCIOR-INIZCTEOSA-N	517.336	1.255	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/NC(=O)CN(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)o2)cc1	100145515	JUSUPQLAKMMWNS-OKCVXOCRSA-N	626.648	1.440	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)N[C@@H](CO)C(=O)O	100782110	GHGZDUSLGDDFQF-CQFMBXSDSA-N	584.663	1.610	50	40	KDGB	biogenic
O=C(CCCC(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)NNC(=O)c1ccccc1	138534070	QCBNHJYOOAFMBH-UHFFFAOYSA-N	505.325	1.385	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](COCC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl	245264969	FEVUPVOCTNWMLS-NSOPITQOSA-N	649.901	1.673	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1ccccc1F	254823262	BBMFBNMIIDJADJ-AYBZRNKSSA-N	514.539	1.361	50	40	KDGB	
COc1ccc(N(CC(=O)NN=C2C(=O)Nc3ccc(Br)cc32)S(C)(=O)=O)c(OC)c1	408777850	KGNPOXRXFLZFNS-UHFFFAOYSA-N	511.354	1.705	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C/c2cc(I)c(O)c(OC)c2)cc1OC	409252584	CLKOPYZJAXZUNT-FOKLQQMPSA-N	527.315	1.832	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](Cc2ccc(N(CCCl)CCCl)cc2)C(=O)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	150484775	YTYJVUKPLORIGH-JZNSNPSZSA-N	761.656	1.944	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Cl)[C@H]1Cl)NNC(=O)c1ccc(Cl)cc1	408690942	XHVDFSNDNVDFBW-DJWYYIDESA-N	502.738	1.110	50	40	KDGB	
Nc1nonc1-n1nnc(C(=O)N/N=C2/C(=O)Nc3ccccc32)c1CSc1nc2ccccc2[nH]1	9010553	HDGHJDKNSAGEPS-UHFFFAOYSA-N	501.492	1.487	50	40	KDGB	
COC(=O)COc1cccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1	103898178	COSYBRAIWQMFRE-QMFOPCRCSA-N	600.675	1.453	50	40	KDGB	
COC(=O)c1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	105584846	FEZYRGMJIDMFSW-BYEYKRMRSA-N	570.649	1.687	50	40	KDGB	
O=C1Nc2ccc(Br)cc2C1=NNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408788412	CUVFFCJPQGWPIS-JOCHJYFZSA-N	632.518	1.986	50	40	KDGB	
N#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	59246581	BZIABEQAAPZASZ-OCKHKDLRSA-N	507.126	1.738	50	40	KDGB	
C/C=C1\NC(=O)[C@@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	103055798	OHRURASPPZQGQM-GGTZMWFFSA-N	540.708	1.430	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(Cl)c1O	408997741	HKHAWKCGKUXTIX-AGZVPXSESA-N	550.996	1.823	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)NNC(=O)c2ccco2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409381772	NHGPQXHUDHDDIC-BJKOFHAPSA-N	642.526	1.444	50	40	KDGB	
O=C(CCCC(=O)NNC(=O)CCC(=O)Nc1ccccc1)NNC(=O)CCC(=O)Nc1ccccc1	97940310	UWJAMOGCKBQARH-UHFFFAOYSA-N	510.551	1.289	50	40	KDGB	
COC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	408675506	BAZCXQWYUPVGLG-OOLZNYFQSA-N	572.206	1.733	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)NNC(=O)c1ccccc1	408684097	JNEPQGRCNSJGCI-HDLCADABSA-N	509.518	1.883	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@@H](CO)C(=O)O	229607367	GHGZDUSLGDDFQF-WFFYYDTQSA-N	584.663	1.610	50	40	KDGB	
O=C(NC[C@H]1CCCO1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	408787001	ZREQJBQZZZRKJU-KENWVSPPSA-N	513.370	1.266	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(OCC(=O)O)c(OC)c2)c(OC)c1	408958193	XQUCKLLSODHBBU-MQLAUGTDSA-N	570.555	1.887	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(OC)cc1	3764649	KJBAUIHVYNBRSK-JAORQVBISA-N	518.551	1.118	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)c(C)c1	3769992	HYGKRFYMJGGKGA-ZRELAVNMSA-N	516.579	1.726	50	40	KDGB	
COc1ccc(/C(=N/NC(=O)C(=O)NN)[C@@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3ccccc32)cc1	17176540	DFAJOONFMDUHTE-RDUVEJKUSA-N	503.515	1.138	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)c1	409380035	GESUENIOVGPRMH-ZEQRLZLVSA-N	593.545	1.959	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@H]2C1=O)NNC(=O)c1ccccc1Cl	408679664	CVOLTURLKDZKPU-LPWJVIDDSA-N	579.629	1.566	50	40	KDGB	
O=C1Nc2ccccc2C1=NNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408783022	JIXJRQTXYVDKAB-QFIPXVFZSA-N	553.622	1.223	50	40	KDGB	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr	1542984451	LDHJMBUZPKCUPR-UHFFFAOYSA-N	755.734	1.260	50	40	KDGB	
COc1ccc([C@@H]2C(C#N)=C(S)N([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C(c3ccccc3)=C2C(C)=O)cc1	5536994	NCJDOAWFILBTLX-XULHHXBYSA-N	524.595	1.560	50	40	KDGB	
Cc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)c1C	9635647	DXPYMIUPZDEUPY-VATWTLTGSA-N	516.620	1.894	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1	13137262	YHTZBUIQJNYIIH-UHFFFAOYSA-N	519.576	1.887	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1Cl)C=2C(=O)NCc1ccccc1	3769979	MYCVSSDUHXYEOU-ZMUHTPIZSA-N	506.971	1.432	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccccc2O)c1	409383669	ZHXDKEHXLYDPHH-YADHBBJMSA-N	552.492	1.706	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)NNC(=O)c1ccc(Br)cc1	408685205	QHKZFJNWUBYXQG-BXLNKUBBSA-N	636.091	1.531	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Cl)[C@H]1Cl)NNC(=O)c1ccc(Br)cc1	408689994	SYDUMZLNANJPFG-DJWYYIDESA-N	547.189	1.219	50	40	KDGB	
CCOc1cc(/C=N\NC(=O)COc2nc(C)cc(COC)c2C#N)ccc1OCC(=O)N1CCOCC1	409009516	AQQAEQDWCQCYPJ-MUXKCCDJSA-N	525.562	1.574	50	40	KDGB	
O=C(COc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1)NC[C@@H]1CCCO1	408873493	UUHQDPGCICPOOQ-NEQMCYPQSA-N	669.782	1.575	50	40	KDGB	
COC(=O)[C@@]1(Br)[C@H]2O[C@@H]([C@@H](Br)[C@H]2Br)[C@]1(Br)C(=O)OC	100048712	GMDZKKHQHNONFC-HILWDSLTSA-N	529.801	1.908	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)cc1	100070861	BHJQYQPONMUYMK-STBIYBPSSA-N	551.625	1.893	50	40	KDGB	
CC(C)[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408683022	MGGBWVNEOCTSJH-YFYRFGBOSA-N	518.364	1.585	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	408689459	RYKHIEHFNQHQTG-DXOIKTGUSA-N	605.667	1.811	50	40	KDGB	
COc1cc(/C=N/NC(=O)Cn2nnc(-c3ccccc3Cl)n2)ccc1OC1=N[C@@H]2[C@@H](C(=O)N(C)C(=O)N2C)N1C	408976012	ONBOTUDWYYYTNG-FHEVLNBQSA-N	580.993	1.051	50	40	KDGB	
O=C(Cc1nnc(NC(=O)c2cc(O)nc(O)n2)s1)N/N=C/c1cc2c(cc1Br)OCO2	409334031	QPYPGKULTKBMFJ-PTXOJBNSSA-N	522.297	1.176	50	40	KDGB	
O=C(COCCOCC(=O)OCC(=O)Oc1ccc([N+](=O)[O-])cc1)OCC(=O)Oc1ccc([N+](=O)[O-])cc1	2061000478	YWRIPLBYNCCPCO-UHFFFAOYSA-N	536.402	1.134	50	40	KDGB	
C[C@H](O)[C@@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@]24OO3)C(=O)O	102817092	NVIFNUDEDQJOMS-GAADMEFDSA-N	570.636	1.364	50	40	KDGB	
COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O	408832615	VCHVGQVZAFNCDK-AFUMVMLFSA-N	539.010	1.503	50	40	KDGB	
O=C(COc1ccccc1F)NNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1	12634571	SDJPHTWECYBIQE-UHFFFAOYSA-N	520.583	1.677	50	40	KDGB	
CCOC(=O)c1nnn(-c2nonc2/N=N\c2nonc2-n2nnc(C(=O)OCC)c2CCl)c1CCl	100159612	WWOMLVIZXUEZHL-DQRAZIAOSA-N	541.272	1.860	50	40	KDGB	
COc1cc(/C=N\NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1OC(C)=O	100858445	JCVGELBMVCIVGT-OYKKKHCWSA-N	553.435	1.840	50	40	KDGB	
C[N+](C)(C)CC(=O)N/N=C(\C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)[C@H](C#N)C1=NC(c2ccc([N+](=O)[O-])cc2)=[S+]C1	102920428	DILKEEGOEBDQQG-LJQANCHMSA-P	622.063	1.574	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)N[P@@](=O)(NCCCO)N(CCCl)CCCl)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	150395499	YSMWTXUHFBZCCS-KBOUVYMKSA-N	705.529	1.276	50	40	KDGB	
COc1ccc(N2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)c(OC)c1	408652785	CXBPIXMFWMKDQF-CQSZACIVSA-N	520.336	1.824	50	40	KDGB	
CNc1c(I)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	408999877	SOTDQNANDJSDGL-LSCVHKIXSA-N	528.132	1.720	50	40	KDGB	
COC(=O)C1=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc([N+](=O)[O-])cc1	1906317	KUSIJPPQLMNZSA-BHEJFATLSA-N	505.468	1.327	50	40	KDGB	
COc1cccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2cccc(OC)c2OC)C=3C#N)c1OC	2285034	FMHODOQWKFEIDK-IQKNENRKSA-N	502.552	1.896	50	40	KDGB	
N#CCOc1c(I)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	103864753	STIFFZFWBSWMAS-OCKHKDLRSA-N	554.126	1.580	50	40	KDGB	
CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	3313652	JWKXHJXXQJTLKG-UHFFFAOYSA-N	508.622	1.576	50	40	KDGB	
Cc1c(CC(=O)NCCOC(=O)CCSSCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)c(=O)oc2cc(N=[N+]=[N-])ccc12	150339159	ULVISUBAJYRYDM-SFHVURJKSA-N	671.688	1.880	50	40	KDGB	in-vitro
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	408687071	UDRJHRIAXMWAGR-HGDKLDNCSA-N	589.193	1.863	50	40	KDGB	
COc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)S(C)(=O)=O)c1	28213333	RKVPRKTUJIBTJR-VULFUBBASA-N	514.560	1.900	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccccc1/C=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1	105420474	NVJGSSJZUFWVMC-FULKQPOTSA-N	536.592	1.646	50	40	KDGB	
CS(=O)(=O)O[C@H]([C@H](Br)CBr)[C@H](OS(C)(=O)=O)[C@@H](Br)CBr	104185253	LCEGZGDJLWWHTG-ULAWRXDQSA-N	589.944	1.993	50	40	KDGB	
C=CCOc1c(I)cc(I)cc1/C=N/NC(=O)Cn1[nH]nnc1=N	408977779	JXXRQKXHKMJNFF-UBKPWBPPSA-N	553.102	1.010	50	40	KDGB	
CC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1	409370257	NRKWSTFXLBAIEI-FCHUYYIVSA-N	533.493	1.942	50	40	KDGB	
N#CCCN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccc2I)c2ccccc21	2339692	AQCNUBLRDQTMFL-BWAHOGKJSA-N	501.284	1.802	50	40	KDGB	
NC(=O)[C@@H](CSSC[C@H](NC(=O)OCc1ccccc1)C(N)=O)NC(=O)OCc1ccccc1	16943345	ZSWABOZHRNOTPI-HDICACEKSA-N	506.606	1.928	50	40	KDGB	
COc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)cc2OC)C=3C#N)c(OC)c1	35045302	BUQYOEJTDLQMFU-BBKQJGMQSA-N	502.552	1.896	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	408678723	BVFWQGKUSDNEHV-PBDPTEOLSA-N	650.118	1.920	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc(I)c1OCC	409173836	KSPCDLKNQAZDPH-OEAKJJBVSA-N	532.379	1.377	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409388300	TXUSTUCUDNMJOJ-SXOMAYOGSA-N	682.591	1.860	50	40	KDGB	
COC(=O)[C@@]1(Br)[C@H]2O[C@H]([C@H](Br)[C@@H]2Br)[C@]1(Br)C(=O)OC	98001702	GMDZKKHQHNONFC-VOBVKBQSSA-N	529.801	1.908	50	40	KDGB	
COc1ccccc1N1CCN(C(=O)C(=O)N/N=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)CC1	408773958	KHVXJGCGQQEEOG-ONUIUJJFSA-N	525.587	1.566	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(C)c(C)c1	3769890	FUAGSJNFWIFJRX-RZXXJPOTSA-N	504.543	1.857	50	40	KDGB	
CC(C)[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	408682257	KQJTVRDMGYZJKR-YFYRFGBOSA-N	520.380	1.809	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)N/N=C/c1cc([N+](=O)[O-])c(O)cc1O	1529545083	VGNMKCOYEMFDFT-OOYDSBACSA-N	529.531	1.891	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)NNC(=O)c1ccc(Br)cc1	408684130	JNZXQIXNIKLUMA-YULKNUEKSA-N	650.118	1.921	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(Br)c1OCC(N)=O	409000438	WMMKSIMTUFLDPO-PZMPSJRXSA-N	666.526	1.481	50	40	KDGB	
O=C(NCc1ccncc1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	408780428	YFMYIJAFDLBDPO-MSXFZWOLSA-N	520.365	1.682	50	40	KDGB	
COc1ccc(/C=N/NC(=O)CN2CCC(C(=O)N/N=C/c3ccc(OC)c(OC)c3C(=O)O)CC2)c(C(=O)O)c1OC	97962177	TZLGSUSIHREHMF-HZUVFDMRSA-N	599.597	1.430	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1cccc(OC)c1OC	100971666	UOJFNKRVUMRQOC-BLIXFSHQSA-N	556.601	1.240	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)NNC(=O)c2ccccc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409375480	LLHMKODTHHGBNQ-IZZNHLLZSA-N	652.565	1.851	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	408828736	JEKMQUYCFNGBIH-RWPZCVJISA-N	553.597	1.863	50	40	KDGB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCSSCCC(=O)ON1C(=O)CCC1=O	102214162	LBEDTGQHCFODEH-LXIYXOSZSA-N	504.656	1.207	50	40	KDGB	in-vitro
COc1ccccc1N1CCN(C(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)CC1	408779238	CFJAHIQUEWBWTG-MNBJERMJSA-N	560.611	1.959	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	9357497	COLUVDDTBLEQLR-AUEPDCJTSA-N	509.439	1.597	50	40	KDGB	
COc1c(I)cc(I)cc1/C=N\NC(=O)c1nonc1N	108733155	VPWQFGODGNVNOW-TVPGTPATSA-N	513.033	1.634	50	40	KDGB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	257199006	OSNNWVJFVLNOBQ-ICYCIYRRSA-N	605.729	1.889	50	40	KDGB	
COc1cc(/C=N\NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1OCC(N)=O	82097308	INOISMCMRCHNMQ-MZSCTZEFSA-N	528.525	1.417	50	40	KDGB	
C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1ccc(-n2cnnn2)cc1	102278252	MXZFGXKPJWOSBM-DICXZTSXSA-N	525.537	1.315	50	40	KDGB	
CN1CCN(Cc2c(C(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)nnn2-c2nonc2N)CC1	22932242	BWHRIBYFUMYJSL-JFLMPSFJSA-N	516.566	1.323	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)c1ccc(F)cc1	28213453	BYFJOSORLNZNFJ-ZUICHYAESA-N	506.556	1.416	50	40	KDGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@H](CCC(N)=O)C(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	70701067	IKYZZALDZYIJLW-ODIBSUKQSA-N	512.556	1.353	50	40	KDGB	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)c1	20211222	MJQAONWDCRHEQU-OEAKJJBVSA-N	521.552	1.365	50	40	KDGB	
O=C(Oc1ccc(/C=N/NC(=O)[C@@H](O)[C@H](O)C(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1)c1ccco1	97984921	BFZODUHHHBNTIM-WALRMJRLSA-N	574.502	1.633	50	40	KDGB	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	102998685	RUHRWFNTYGIPPI-UHFFFAOYSA-N	570.455	1.475	50	40	KDGB	
C[C@@H](O)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O	100777743	NVIFNUDEDQJOMS-JFWFAMPRSA-N	570.636	1.364	50	40	KDGB	
Cc1ccc(NC(=O)COC(=O)/C(C#N)=C\c2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCOCC2)c1	97994781	MDMCXDHQWGDQPH-WQRHYEAKSA-N	513.528	1.834	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)Nc1ccccc1	408682671	LERPZWPITVDLOO-DJWYYIDESA-N	514.170	1.946	50	40	KDGB	
NC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	408860538	XVIPZSPNXZZTKN-AFUMVMLFSA-N	511.516	1.805	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1ccc(N2CCN(C)CC2)o1	408948056	ORYYRDLIZRPBMK-DEOSSOPVSA-N	540.646	1.916	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccc(C)cc1	3769950	WNOXYFLEFGHHSL-JCAJYURWSA-N	502.552	1.418	50	40	KDGB	
CCOC(=O)COc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1Br	59246546	QAERIEDKILUGII-UKWGHVSLSA-N	507.179	1.936	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1cccc(OC)c1OC	100971667	UOJFNKRVUMRQOC-YRISNDGFSA-N	556.601	1.240	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1ccc(OC)c(OC)c1	100971660	GKYGTCPPJUGSOU-DSKINZAPSA-N	556.601	1.240	50	40	KDGB	
Cc1c(Cl)cccc1N1C(=O)C[C@H](NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	102922080	LBIXHHODQYDIEJ-SFHVURJKSA-N	506.968	1.236	50	40	KDGB	
COc1ccc(OC)c(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cc(OC)ccc2OC)C=3C#N)c1	13802229	LXLGTGPJMIONQL-YDTWBZJWSA-N	502.552	1.896	50	40	KDGB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OCC	4726230	VUEKVFDEDDUGEZ-NEWJYFPISA-N	622.766	1.015	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408689615	SHAXKOFDGVOJFJ-LVEBTZEWSA-N	624.080	1.675	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1ccccc1F	12172489	BBMFBNMIIDJADJ-VDZJLULYSA-N	514.539	1.361	50	40	KDGB	
CCOC(=O)c1cc(NC(=O)NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(C)nc1C	25389138	OMJVVEZTYPAZOZ-UHFFFAOYSA-N	522.540	1.953	50	40	KDGB	
NS(=O)(=O)c1ccccc1C(=O)N/N=C(\c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	5723947	GHXAAEBMVRFPGI-YQEDBCDYSA-N	567.496	1.255	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)c1ccccc1Cl	28213263	PWCULBMVQOUADO-JMJNUIHMSA-N	523.011	1.930	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@H](C(=O)O)[C@@H](C)O	102012968	BGQVNUGSWTULCW-VZDGWMCDSA-N	598.690	1.999	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409377971	LCXRNQOGUHFBBD-IZZNHLLZSA-N	697.562	1.759	50	40	KDGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](CS)C(=O)O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	100778115	VEBXNNBRQBCJCK-AYXFTAKUSA-N	572.677	1.913	50	40	KDGB	
Cc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C	3335265	BRBXYNNWAIIOTI-UHFFFAOYSA-N	522.630	1.905	50	40	KDGB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1	13134005	BCWYTBHGXKGFGF-UHFFFAOYSA-N	515.548	1.122	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](COCC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1Cl	245264972	FEVUPVOCTNWMLS-XPSSNROGSA-N	649.901	1.673	50	40	KDGB	
COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)cc1	408665711	WFFYUJUMESHGAX-UHFFFAOYSA-N	506.309	1.959	50	40	KDGB	
COc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]	408830709	NMMHYFUVSVLDRW-NWJFTTBMSA-N	587.636	1.818	50	40	KDGB	
O=C(O)COc1cccc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)c1	409003907	VWFUMDBFYNGKBF-ACWHDNAKSA-N	578.578	1.321	50	40	KDGB	
N#CC(C#N)=C1c2cc(S(=O)(=O)N3CCOCC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCOCC1)cc2[N+](=O)[O-]	100931277	RWFKWTFQYVNNMK-UHFFFAOYSA-N	616.590	1.374	50	40	KDGB	
CCn1nc(C(=O)NNC(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c2ccccc2c1=O	12635638	ZBFQPOLAMIMGAG-MHZLTWQESA-N	512.526	1.798	50	40	KDGB	
C[C@H](O)[C@@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@]24OO3)C(=O)O	102817086	NVIFNUDEDQJOMS-NTKXNKSKSA-N	570.636	1.364	50	40	KDGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	100779827	KBMWSQFYOSGIPO-WDRPUIATSA-N	513.540	1.952	50	40	KDGB	biogenic
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)cc1Cn1cc(C)c(C)n1	2338731	CGDMRPXRDIYLNK-KKMKTNMSSA-N	533.597	1.853	50	40	KDGB	
CCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)ccc1C	2636013	FYVPWIMPJSIOGL-UHFFFAOYSA-N	510.638	1.416	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@@H](CO)C(=O)O	103535697	GHGZDUSLGDDFQF-AVMVCAIRSA-N	584.663	1.610	50	40	KDGB	
CCOC(=O)COc1c(I)cc(/C=N\NC(=O)CN2CCOCC2)cc1OC	59246814	KXGFKIAFHVMKLH-JMIUGGIZSA-N	505.309	1.024	50	40	KDGB	
COc1cccc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cccc(OC)c2OC)C=3C#N)c1OC	13801451	FMHODOQWKFEIDK-TUJQNWBVSA-N	502.552	1.896	50	40	KDGB	
O=C1Nc2ccccc2C1=NNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408783020	JIXJRQTXYVDKAB-JOCHJYFZSA-N	553.622	1.223	50	40	KDGB	
COc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	105584710	ORCLWTREBNOBTQ-PSQINSSGSA-N	542.639	1.909	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C=C(O[Si](C)(C)C)C[C@@H]3C(=O)C=CC(=O)[C@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	263603632	NSEYGRKVOQXJNG-NHIUTJKLSA-N	596.658	1.534	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408684121	JNZXQIXNIKLUMA-HPKFOSBRSA-N	650.118	1.921	50	40	KDGB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	408689080	YDGMUUAFMZEQES-HPKFOSBRSA-N	544.196	1.955	50	40	KDGB	
N#CC(C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])=C1Nc2ccccc2N1	12541918	VOALXTNGMFLMQL-ACJLOTCBSA-N	513.488	1.104	50	40	KDGB	
COc1cc(C(=O)NNC(=O)COc2ccc(Br)cc2)ccc1OCC(=O)N1CCOCC1	32976237	CCPNHRZNSUUCDF-UHFFFAOYSA-N	522.352	1.535	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1ccccc1/C=N/NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1	252428020	NVJGSSJZUFWVMC-BDRODLBMSA-N	536.592	1.646	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c(OC)c1	408950125	GKGYQLBGGPJJQI-JPTVRAALSA-N	540.529	1.879	50	40	KDGB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CSSC[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OCC	4726228	VUEKVFDEDDUGEZ-WAPCQROESA-N	622.766	1.015	50	40	KDGB	
C/C=C1\NC(=O)[C@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	252286856	OHRURASPPZQGQM-XPEDHFPFSA-N	540.708	1.430	50	40	KDGB	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1ccccc1OCC#N	408998574	MHCBUZHJSYQSBG-RGWNAZBJSA-N	525.562	1.358	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1OC)C=2C(=O)Nc1ccc(C)c(C)c1	3769962	XAKUNHGDDDEEGM-JUTHHCEFSA-N	546.605	1.735	50	40	KDGB	
COc1ccc(CCn2c(SCC(=O)N/N=C/c3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1	12579287	IMSFYVMAISAEIY-VULFUBBASA-N	522.587	1.633	50	40	KDGB	
NC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1	28214966	FNERJIWSSUZRSO-AFUMVMLFSA-N	511.516	1.805	50	40	KDGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)NNC(=O)c1ccccc1Cl	138678491	RTEJYAYMPRTPPI-CYBMUJFWSA-N	537.754	1.600	50	40	KDGB	
O=C(N/N=C/[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O)c1ccc([N+](=O)[O-])cc1	408528087	ARTWYAOIGHMAAA-UMXKZIAQSA-N	521.227	1.814	50	40	KDGB	
C/C=C1/NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	1775954153	OHRURASPPZQGQM-HKVRTWDJSA-N	540.708	1.430	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)ccc1OCC(=O)N1CCCC1	409252224	CUPAKFJCEVXJRY-STBIYBPSSA-N	526.590	1.913	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCCc3ccc(OC)c(OC)c3)o2)cc1	408865975	CYJLVWTVIQEQPL-KYHGBAKBSA-N	593.593	1.537	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)N/N=C/c1cc([N+](=O)[O-])c(O)cc1O	1529545077	VGNMKCOYEMFDFT-CHDRTPPGSA-N	529.531	1.891	50	40	KDGB	
O=C(NN/C=C1/C(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)c2ccccc21)c1ccccn1	97980455	PUSUOELCUBSBIM-OQKWZONESA-N	533.566	1.565	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)c1cccc(Cl)c1	28213283	NHJYMPDQYZFEMW-QMPKWXHSSA-N	523.011	1.930	50	40	KDGB	
[N-]=[N+]=NCCCNC(=O)CCSSCCNC(=O)CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	1848432498	FVMIKTRZXCSAEY-MCEYFSPLSA-N	692.931	1.973	50	40	KDGB	
O=C(O)[C@@H](CSSC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O	8665660	GUQBSPYSVBNDBP-HZPDHXFCSA-N	500.510	1.867	50	40	KDGB	
Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)no1	408679749	CYFPIYXUGQXZGO-BWRYEYKSSA-N	533.173	1.631	50	40	KDGB	
C=CCc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(OC)c1O	409004685	YBSGTDXBVLTDAS-ZZFYKZSPSA-N	556.616	1.898	50	40	KDGB	
CN1C(=O)/C(=N\NC(=O)c2cc(C(=O)N/N=C3\C(=O)N(C)c4ccccc43)cc([N+](=O)[O-])c2)c2ccccc21	59222111	YVABQYHEHAMRDY-ZDSKVHJSSA-N	525.481	1.816	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1cccc(OC)c1OC	254759953	UOJFNKRVUMRQOC-MMOPVJDHSA-N	556.601	1.240	50	40	KDGB	
C=CCOc1c(Br)cc(Br)cc1/C=N\NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	100938707	UKZDOMFASPQIKM-NYAPKIOYSA-N	554.199	1.674	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	408678720	BVFWQGKUSDNEHV-KDAYCLEISA-N	650.118	1.920	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3cc(OC)ccc3OC)o2)cc1	408803724	SQNOYCHIWLQORU-FDVSRXAVSA-N	565.539	1.817	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@H](C(=O)O)[C@@H](C)O	102012961	BGQVNUGSWTULCW-BOBZQOLWSA-N	598.690	1.999	50	40	KDGB	
COCCNC(=O)CSC1=C(C#N)[C@H](c2ccc(OC)c(Br)c2)[C@H](C(=O)OC)C(=O)N1	409319020	ZZRXUHGWNOGNSC-IRXDYDNUSA-N	512.382	1.691	50	40	KDGB	
O=C(NNS(=O)(=O)c1c(F)cc(F)cc1Br)c1cccc(S(=O)(=O)N2CCOCC2)c1	2647711	HUDOTFCZBCRENJ-UHFFFAOYSA-N	540.364	1.372	50	40	KDGB	
NC(=O)COc1ccc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc1Br	408999935	DGAGOXKSLJRTBO-IRJRJBOPSA-N	656.490	1.484	50	40	KDGB	
Cc1c(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	12658706	SGNUBRBGXWURDD-UHFFFAOYSA-N	510.620	1.878	50	40	KDGB	
COC(=O)[C@@]1(Br)[C@H]2O[C@@H]([C@H](Br)[C@@H]2Br)[C@@]1(Br)C(=O)OC	100048708	GMDZKKHQHNONFC-BPQIZMHHSA-N	529.801	1.908	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C	101124427	UWLXWDJDBHKFJH-YSURURNPSA-N	521.450	1.749	50	40	KDGB	
COc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)cc(Br)c1OCC(=O)N1CCOCC1	409259351	YYQKMERHQLZUKW-BHGWPJFGSA-N	523.340	1.055	50	40	KDGB	
COc1cc(OC)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)c(OC)c1	13511783	XIQWKWYXVGWTMS-AUEPDCJTSA-N	509.439	1.597	50	40	KDGB	
COc1cc(/C=N\NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc(OC)c1OC	97959560	LWTUCJDWJXTHLU-OYKKKHCWSA-N	555.451	1.932	50	40	KDGB	
O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccccc1/C=N\NC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1	104030617	NVJGSSJZUFWVMC-RZVFKRSKSA-N	536.592	1.646	50	40	KDGB	
C/C=C1\NC(=O)[C@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	245190537	OHRURASPPZQGQM-JQERWDHBSA-N	540.708	1.430	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)ccc1OCC#N	409001107	GWOZWLMDHVZTTG-FZSYBEOGSA-N	589.605	1.768	50	40	KDGB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)N/N=C1\C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21	2276769	WGFVORMBOIIWKI-OLFWJLLRSA-N	500.467	1.941	50	40	KDGB	
O=C(O)COc1c(I)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	408994036	FHYCRMUKNWQSTJ-WSVATBPTSA-N	573.125	1.142	50	40	KDGB	
COc1cc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc(Br)c1O	6133713	QZDYRBIEVONSHP-YDZHTSKRSA-N	525.425	1.928	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408685210	QHKZFJNWUBYXQG-IHXMYUSMSA-N	636.091	1.531	50	40	KDGB	
O=C(CN1CCOCC1)N/N=C/c1cc(I)c(O)c(I)c1	408734641	AVSUNXJQSJQWDV-FRKPEAEDSA-N	515.089	1.384	50	40	KDGB	
O=C(O)COc1ccccc1/C=N\NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	73370810	BMHZOIMEPTWMKE-QRVIBDJDSA-N	539.408	1.369	50	40	KDGB	
C[C@H](C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)[C@@H](C)C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104115025	URPJMSQYIWCDCC-YBCFJZEESA-N	536.414	1.539	50	40	KDGB	
Cc1cc(C)cc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)c1	408871691	ZFQHUVAZFSWTKM-HEMYWOPUSA-N	516.620	1.894	50	40	KDGB	
O=C(CI)NCCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21	71789613	DNXDWMHPTVQBIP-JJRVBVJISA-N	510.442	1.940	50	40	KDGB	in-vitro
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)cc1	100145445	BBKWJGJXTIBWSG-JFLMPSFJSA-N	554.585	1.264	50	40	KDGB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	257199008	OSNNWVJFVLNOBQ-SEHJTETBSA-N	605.729	1.889	50	40	KDGB	
C/C(=N\NC(N)=O)c1ccc2c(c1)OCCOCCOc1cc(/C(C)=N/NC(N)=O)ccc1OCCOCCO2	101660560	MZLPVRSYZDUFCZ-YAGSLNJISA-N	558.592	1.733	50	40	KDGB	
COc1cccc(/C=C2\SC(NNC(=O)c3ccncc3)=NC2=O)c1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	101025319	SYRJISIVLKHJPT-MOSHPQCFSA-N	582.620	1.660	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCc3ccccc3)o2)cc1	408875456	IYKCFFNHFYLKJT-MWLSYYOVSA-N	519.514	1.478	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccc(OC)cc2)cc(Br)c1OCC(=O)N1CCOCC1	409167116	HEXYEKGSHNKSFA-RWPZCVJISA-N	577.432	1.861	50	40	KDGB	
COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)c1OCc1ccc(F)cc1	2336037	GUAJHAWYJGQHJN-KBKYJPHKSA-N	509.502	1.785	50	40	KDGB	
C/C=C1/NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	254096187	OHRURASPPZQGQM-JPSNYMHGSA-N	540.708	1.430	50	40	KDGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)n2c(-c3ccccn3)nc3ccccc32)c2ccccc21	9311006	VVKOKACEGNDJGI-SXBRIOAWSA-N	511.498	1.696	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1	100145294	WQJUXTNHWXKTOK-IPYFEQEDSA-N	545.618	1.090	50	40	KDGB	
CCN1CCN(Cc2c(C(=O)N/N=C(\C)c3ccc(Cl)c(Cl)c3)nnn2-c2nonc2N)CC1	22924258	PFQQECDHBWRMOM-WYMPLXKRSA-N	507.386	1.831	50	40	KDGB	
CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCC(=O)NNC(=O)c2ccc3ccccc3c2O)O1	25075070	LVGQMCIFQGGCOD-GSPLXMJTSA-N	502.520	1.720	50	40	KDGB	
CN(C)c1cccc2c(S(=O)(=O)NCCSSCCC(=O)ON3C(=O)C[C@H](S(=O)(=O)O)C3=O)cccc12	103549502	NTWFXPCREOJVOK-SFHVURJKSA-N	591.711	1.429	50	40	KDGB	in-vitro
O=C(COC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)NNC(=O)c1ccccc1Cl	408691221	YWTZHWTYZVOQQM-MXMMTARNSA-N	605.667	1.812	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc(OC)c1OC	408862414	JEXRGHMOXCKYBY-RCCHARBYSA-N	602.691	1.927	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)cc(Br)c1OCC(=O)N1CCOCC1	409158905	PLAXOPUBTKYKHS-BRJLIKDPSA-N	537.367	1.445	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Cl)[C@@H]1Cl)NNC(=O)c1ccccc1Cl	408684953	KOESSLVNDPFSFI-NKFXAPPTSA-N	502.738	1.110	50	40	KDGB	
CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCC	4726229	VUEKVFDEDDUGEZ-KIHHCIJBSA-N	622.766	1.015	50	40	KDGB	
O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1	25422477	IMKNFUUUOSBKLB-UHFFFAOYSA-N	517.627	1.974	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@@H](CO)C(=O)O	103535710	GHGZDUSLGDDFQF-SFZTYLFDSA-N	584.663	1.610	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)NNC(=O)c1ccccc1Cl	408687451	UWBCHYUJBRQCAF-QPOISQFYSA-N	591.640	1.422	50	40	KDGB	
COc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	408688743	XGXNCGKLQZVZGZ-DRWMCFHUSA-N	544.196	1.955	50	40	KDGB	
O=C(O)[C@@H](CSSC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	100530926	CYRQHMQXLXIGIL-IYBDPMFKSA-N	610.626	1.048	50	40	KDGB	
COC(=O)/C(=N\NC(N)=O)[C@@H](C(=O)C(=O)Nc1ccccc1C(=O)OC)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O	5723916	PQRFCHIHLJHGME-WVINCVPVSA-N	612.555	1.842	50	40	KDGB	
CCc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O	20208848	FZIKHRYOTHJAPO-PCLIKHOPSA-N	502.593	1.403	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(C)c(C)c1	3769888	FUAGSJNFWIFJRX-XQJRBFNUSA-N	504.543	1.857	50	40	KDGB	
O=C(NNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NNC(=O)c3ccco3)ccc1-2)c1ccco1	2056533	OVKQTFLWOGKNBH-UHFFFAOYSA-N	542.551	1.690	50	40	KDGB	
O=C(O)c1ccccc1/C=N/NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	100441372	JVSAKXKATZXWRZ-OINMWHHXSA-N	556.622	1.599	50	40	KDGB	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1Cl	20213019	GUDAPTHICGVSDK-AFUMVMLFSA-N	523.011	1.802	50	40	KDGB	
C/C=C1\NC(=O)[C@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	252286851	OHRURASPPZQGQM-JHARGCFSSA-N	540.708	1.430	50	40	KDGB	
O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1	8407251	WIMRBWLHOZZDLL-CVKSISIWSA-N	555.983	1.725	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	408684093	JLZNYGZWOUKDOO-GNDNXYHZSA-N	571.222	1.157	50	40	KDGB	
CCOC(=O)COc1c(I)cc(/C=C(/C#N)C(=O)NC(N)=O)cc1I	409251308	PBAJKCWASXWZMQ-OQFOIZHKSA-N	569.093	1.940	50	40	KDGB	
C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](CS)C(=O)O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	100778112	VEBXNNBRQBCJCK-CTQIPRERSA-N	572.677	1.913	50	40	KDGB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccc(O)cc3)C2=O)SC1=S)NNC(=O)c1ccc(O)cc1	150444884	KRLFMQOLPNWWQF-FMQUCBEESA-N	674.764	1.032	50	40	KDGB	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)cc1	408828273	LUKWDTKBMRAOGS-WCRLEZKZSA-N	532.619	1.674	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccc(OC)cc1	3769898	HFGYDWXJEXGWNK-OLROSQPISA-N	506.515	1.249	50	40	KDGB	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1	20214726	WHEBMYVBLNXSRT-OAKZWBAKSA-N	518.592	1.238	50	40	KDGB	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)c1	103895264	PDWMDHKHTWYURC-XYGFXTTESA-N	548.618	1.294	50	40	KDGB	
COc1ccccc1C(=O)NNC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccccc3OC)C2=O)SC1=S	150427959	XHYLRWMCEQDACD-QURGRASLSA-N	702.818	1.638	50	40	KDGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4	100779834	KBMWSQFYOSGIPO-ZYGCASEWSA-N	513.540	1.952	50	40	KDGB	
COc1ccc(/C(=N\NC(=O)C(=O)NN)[C@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3ccccc32)cc1	5808888	DFAJOONFMDUHTE-KINOQJFBSA-N	503.515	1.138	50	40	KDGB	
O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21	97950355	DVIHKBNVDZQHIM-AWEZNQCLSA-N	538.152	1.940	50	40	KDGB	
O=C(O)c1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	408787876	ALCWKSQZYZXXJN-NWJFTTBMSA-N	556.622	1.599	50	40	KDGB	
CN(C)c1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	408768291	VSPRGSZRKAQKHA-WINMZROPSA-N	555.682	1.967	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC2CC2)cc(I)c1OCC(=O)N1CCCC1	409264781	QFKXMTORGPJHDP-SSDVNMTOSA-N	528.347	1.420	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])c(OC)cc2OC)c(OC)c1	408926657	ZAJIHLKQHVUYLZ-WXQBVYFVSA-N	557.516	1.951	50	40	KDGB	
COc1cc(C(=O)NNC(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC	13127241	AUOCTQOFVXBWMG-UHFFFAOYSA-N	521.470	1.741	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1	100145462	HEQCTLOGSKPYHR-ZVHZXABRSA-N	547.615	1.487	50	40	KDGB	
CC(C)[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	408683019	MGGBWVNEOCTSJH-CJBAZIHXSA-N	518.364	1.585	50	40	KDGB	
O=C(NNC1=C(NNC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1	5052223	UCYGWIOTMXXUPQ-UHFFFAOYSA-N	516.426	1.963	50	40	KDGB	
COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O	20212210	RCBQZVJHQXTAAX-MFKUBSTISA-N	518.592	1.158	50	40	KDGB	
COc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	408688746	XGXNCGKLQZVZGZ-SQXHVFGTSA-N	544.196	1.955	50	40	KDGB	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	100777736	NVIFNUDEDQJOMS-NIMZDIDHSA-N	570.636	1.364	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)CSc2nnnn2-c2ccccc2C)cc1S(=O)(=O)NCc1ccccn1	102993861	NALZSAQHIVVUOI-UHFFFAOYSA-N	568.641	1.406	50	40	KDGB	
COCc1c(Br)c(C)n(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(=O)c1C#N	409003079	DAVCEHKETPFYEF-OPEKNORGSA-N	547.366	1.832	50	40	KDGB	
CCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Cl)C(C)C	584567148	BVMLNMPANYZIGJ-WDTRASESSA-N	744.427	1.533	50	40	KDGB	
O=C(NCc1ccccn1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	408771729	BSHDPRPFEFRNDB-MSXFZWOLSA-N	520.365	1.682	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1OC	408861311	QDHAOYDVKYPZMX-MZJWZYIUSA-N	544.586	1.908	50	40	KDGB	
CCOC(=O)Oc1ccc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc1OC	409004693	YCRMSFINMHKFPI-SESJVBEVSA-N	588.614	1.999	50	40	KDGB	
Cn1c(=O)c2c(nc(SCC(=O)NNC(=O)c3ccco3)n2Cc2ccc(Cl)cc2)n(C)c1=O	6444934	IRTPMBIQJHLHBB-UHFFFAOYSA-N	502.940	1.282	50	40	KDGB	
CC(=O)OOC[C@@H]1O[C@H](n2c(C)nc3ccccc32)[C@H](OOC(C)=O)[C@@H](OOC(C)=O)[C@H]1OOC(C)=O	253493125	SHEMEINQOBLATJ-KGWSWXIGSA-N	526.451	1.327	50	40	KDGB	
COc1cc(/C=N/NC(=O)C(=O)NCc2ccccc2)cc(Br)c1OCC(=O)N1CCOCC1	408606752	ATDQJZKXWQXXOW-VULFUBBASA-N	533.379	1.462	50	40	KDGB	
Cc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)c1C	9635648	DXPYMIUPZDEUPY-QESWDSMOSA-N	516.620	1.894	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)NNC(=O)c2ccco2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1	409377208	GUECFPBOFUMSQH-VQTJNVASSA-N	526.454	1.594	50	40	KDGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)cc1Cn1nc(C)c(Br)c1C	97966606	CSRALYKWPWSKFS-KVSWJAHQSA-N	627.508	1.377	50	40	KDGB	
COc1cc(/C=N/NC(=O)C(=O)N/N=C/c2cc(I)c(O)c(OC)c2)cc(I)c1O	150345488	QDXFMMVWXLHWSZ-KVJLFNRQSA-N	638.156	1.925	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccc(OC)cc2)cc(I)c1OCC(=O)N1CCOCC1	409163182	NCASHEFQHCUOHS-RWPZCVJISA-N	624.432	1.703	50	40	KDGB	
CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@@H](C(=O)ON1C(=O)CCC1=O)C(C)C	8424330	IHAUUIUYARTTDT-SIKLNZKXSA-N	543.448	1.766	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(I)c1O	409258276	SPCBBMWGLUVRPG-LSFURLLWSA-N	511.272	1.891	50	40	KDGB	
O=C(N/N=C/c1ccccc1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	15226114	RUPPDUURLBURNP-DMUURETOSA-N	512.613	1.901	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NNC(=O)c1ccccc1	408684096	JNEPQGRCNSJGCI-CVQXOBEKSA-N	509.518	1.883	50	40	KDGB	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	409335989	ZMADNEIUBSEZBR-VAHWYXDJSA-N	557.610	1.809	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1ccccc1F	33682590	BBMFBNMIIDJADJ-SUMDDJOVSA-N	514.539	1.361	50	40	KDGB	
COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1	103073249	UYBXJFNEIVZHPQ-LTGZKZEYSA-N	570.624	1.642	50	40	KDGB	
C[C@H](C(=O)OCC(=O)NNC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	408684092	JLZNYGZWOUKDOO-DYAAOIPUSA-N	571.222	1.157	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Cl)[C@@H]1Cl)NNC(=O)c1ccc(Br)cc1	408689993	SYDUMZLNANJPFG-BXLNKUBBSA-N	547.189	1.219	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)cc(I)c1OCC(N)=O	409000429	WKJSZUHKACAVSR-PZMPSJRXSA-N	713.526	1.323	50	40	KDGB	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)cc1OC	100305027	ULMVVCJJYFWZKJ-STBIYBPSSA-N	554.625	1.952	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)NNC(=O)c1ccc(Cl)cc1	408684637	KADGSZWDULSLQH-YULKNUEKSA-N	605.667	1.812	50	40	KDGB	
Cc1cc(C)cc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1	20208436	QDMWSWFHBLMZEE-MFKUBSTISA-N	502.593	1.457	50	40	KDGB	
O=C(NNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NNC(=O)c3ccncc3)ccc1-2)c1ccncc1	1897943	MPNLQKOOFKCUMA-UHFFFAOYSA-N	564.605	1.294	50	40	KDGB	
CC(=O)NNC(=S)Nc1ccc(-c2ccc(N3CCOCC3)cc2S(=O)(=O)N2CCOCC2)cc1	16321106	MROWDDRISLENQP-UHFFFAOYSA-N	519.649	1.549	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(C)cc2)cc(OC)c1OC(C)=O	2366127	IUHPDXWHYXEUEQ-OPEKNORGSA-N	506.479	1.914	50	40	KDGB	
CC(C)n1nc(C(=O)NNC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c2ccccc2c1=O	102992882	RBBDZJWUWKLIIB-UHFFFAOYSA-N	533.372	1.591	50	40	KDGB	
COc1ccc(OC)c(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1	105584777	ZFAHHHGQTFZDNA-BYEYKRMRSA-N	572.665	1.918	50	40	KDGB	
O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1C[C@@H]32)NNC(=O)c1ccc(Br)cc1	408677226	BIHFMZPFAOOOQH-NCPBCQDQSA-N	516.142	1.324	50	40	KDGB	
Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)no1	408685296	LGAAFEFYDMRSCM-JMUWXNPOSA-N	533.173	1.633	50	40	KDGB	
O=C(COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1)NNC(=O)c1ccc(Br)cc1	108832775	PLPSNIQXXKBGJI-CTNGQTDRSA-N	576.425	1.731	50	40	KDGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)NNC(=O)c1ccc(Cl)cc1	139136020	PLXIKSMEMNDGNC-CQSZACIVSA-N	537.754	1.600	50	40	KDGB	
CN(C)Cc1c(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)nnn1-c1nonc1N	1754852	LWYILZIXVOHCCV-PTXOJBNSSA-N	529.153	1.289	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1OC)C=2C(=O)Nc1ccc(C)c(C)c1	3769960	XAKUNHGDDDEEGM-VVOOWDFBSA-N	546.605	1.735	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1	409382751	QKIGTVBXWMCKAH-SFTDATJTSA-N	506.467	1.992	50	40	KDGB	
O=C(NNC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	12534133	PXXZKAVJELWYNH-UHFFFAOYSA-N	500.468	1.251	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)c(OC)c1	408951441	IVIJAKCXIOBVOR-LCHAOGNMSA-N	543.489	1.735	50	40	KDGB	
CCOc1ccc(N(CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)cc1	20210741	YPDYBPDSOMXLRW-HZHRSRAPSA-N	505.553	1.746	50	40	KDGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1CSc1nnc(C)s1	97966730	HGKNCANBZZBRHD-YSURURNPSA-N	571.649	1.289	50	40	KDGB	
COc1cccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1	105584702	WCGPTRMROPBMSU-PSQINSSGSA-N	542.639	1.909	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@H]2C1=O)Nc1cccc([N+](=O)[O-])c1	408680742	DVYLFFTVKHGYOO-SYQHCUMBSA-N	547.156	1.999	50	40	KDGB	
CC(=O)Oc1ccc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc1	409001497	ISJYAIXTMLALAX-DDBZSWHVSA-N	562.579	1.782	50	40	KDGB	
CC(C)[C@H](NC(=O)CCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	1777699094	UTNZOKGPGOHCAG-IUDBTDONSA-N	783.792	1.671	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)c(C)c1	3764651	JMERALVWASOBNL-XQJRBFNUSA-N	504.543	1.857	50	40	KDGB	
COc1ccc(C)cc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	408862255	XUCKCXKNWQREHI-XYGFXTTESA-N	532.619	1.594	50	40	KDGB	
O=C(N/N=C/c1cccs1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	13895894	LHIRDRZAGMTUJD-BQNPTPDXSA-N	518.642	1.962	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O	409388922	YACWHEOQPWDTSN-WUFINQPMSA-N	709.617	1.810	50	40	KDGB	
Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1)n2CCc1ccccc1	8642805	KHSLDFAWNZJTGN-ZMOGYAJESA-N	507.532	1.817	50	40	KDGB	
Cc1cccc(C)c1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	28213533	NIMAACYYSYMQOQ-VATWTLTGSA-N	516.620	1.894	50	40	KDGB	
COc1ccccc1N1CCN(C(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)CC1	408766830	HFJAMOYFJIBTNH-YKQZZPSBSA-N	546.584	1.650	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)NN=C[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408951345	TUFFNZQLHVDQNS-XMSQKQJNSA-N	594.675	1.587	50	40	KDGB	
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)c2ccccc2)cc1OC	409120704	SATYASAFJMKLPH-JFLMPSFJSA-N	526.571	1.914	50	40	KDGB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccccc2O)ccc1OC(C)=O	409387039	NDXPHRFWDJMFEX-CLJLJLNGSA-N	668.564	1.557	50	40	KDGB	
COc1cccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2cccc(OC)c2OC)C=3C#N)c1OC	16228185	FMHODOQWKFEIDK-IOAQBMTJSA-N	502.552	1.896	50	40	KDGB	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cn(C[C@@H](O)CNC(C)(C)CO)c3ccccc23)cc1	28295705	IYMKHFHQRDMJGR-HIDRHVPLSA-N	515.636	1.100	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NCc1ccncc1	102993776	VPQMICBHDVSKHY-UHFFFAOYSA-N	582.060	1.304	50	40	KDGB	
O=C(CCC(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)NNC(=O)c1ccc(Cl)cc1	138803526	XEYXLOZKKMDWPE-UHFFFAOYSA-N	525.743	1.648	50	40	KDGB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NNC(=O)COc2ccc3c(C)cc(=O)oc3c2)CC1	103026908	VAMTXNGZKPYFBK-UHFFFAOYSA-N	558.569	1.945	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)Nc1ccc(C)cc1C	3764635	ZJSBUXZDRIEYDL-XQJRBFNUSA-N	504.543	1.857	50	40	KDGB	
CS(=O)(=O)N(Cc1ccc(C(=O)NNC2=c3cc(Br)ccc3=NC2=O)cc1)c1ccccc1	59856085	RWJVKJCYGKLWAG-UHFFFAOYSA-N	527.400	1.618	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccc(/C=N/NC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)cc1	102206182	LURRDNAVDCDTCS-YUIRGTPLSA-N	536.592	1.646	50	40	KDGB	
O=C(COc1ccccc1Cl)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	12537317	GQPJCJOWTHNRFI-UHFFFAOYSA-N	523.011	1.801	50	40	KDGB	
COc1cc(/C=N/NC(=O)COc2ccc3c(C)cc(=O)oc3c2)ccc1OCC(=O)N1CCOCC1	13133868	ZGEXGFHYKFBTNM-MZJWZYIUSA-N	509.515	1.877	50	40	KDGB	
COc1cccc(/C=N\NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1O	19850466	FCROJVPXJDDBMW-XKZIYDEJSA-N	511.398	1.620	50	40	KDGB	
CC(C)[C@H](C(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	408682254	KQJTVRDMGYZJKR-BHHKEHIISA-N	520.380	1.809	50	40	KDGB	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](CS)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]24OO3	105382347	VEBXNNBRQBCJCK-HGNDOTTCSA-N	572.677	1.913	50	40	KDGB	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1ccc(OCCC(=O)O)cc1	409334586	HMJFXARKFGLZFS-LFNQYLIUSA-N	558.588	1.309	50	40	KDGB	
Cc1c(Cl)cccc1N1C(=O)C[C@@H](NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O	2656230	LBIXHHODQYDIEJ-GOSISDBHSA-N	506.968	1.236	50	40	KDGB	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](Cl)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	118928792	XCJUXWOCLLPHII-RWBSOEGXSA-N	539.065	1.926	50	40	KDGB	in-man
COc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	408688745	XGXNCGKLQZVZGZ-MTJCSHQQSA-N	544.196	1.955	50	40	KDGB	
N#C[C@H](C(=O)NNC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)C(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	101813013	MXCAOTXGVJYCRF-JXQFQVJHSA-N	613.583	1.020	50	40	KDGB	
Cc1ccc(S(=O)(=O)N(CC(=O)NNC2=c3cc(Br)ccc3=NC2=O)c2ccccc2C)cc1	59857362	XHVJRSSZTBFHQQ-UHFFFAOYSA-N	541.427	1.850	50	40	KDGB	
CCOC(=O)COc1c(I)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	103864747	NFMOOEMXEKBQLR-UKWGHVSLSA-N	601.179	1.620	50	40	KDGB	
COC(=O)c1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	105584841	FEZYRGMJIDMFSW-JZZXMACJSA-N	570.649	1.687	50	40	KDGB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccc(F)cc3)C2=O)SC1=S)NNC(=O)c1ccc(F)cc1	150453419	ILCDSXYRJXCDRX-FMQUCBEESA-N	678.746	1.899	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccccc1	408690674	WJXNORUWLAPDTO-OOLZNYFQSA-N	571.222	1.159	50	40	KDGB	
C[C@H](C(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)N(c1ccccc1)S(C)(=O)=O	36093931	QARGHXMKNSYNND-GULKHOJOSA-N	502.593	1.665	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](COC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl	245267044	LJRXHHBPRPBNCL-OEMZSQQYSA-N	635.874	1.283	50	40	KDGB	
C#CCOc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	408998477	UPKTXOJCSALOCZ-GRSHGNNSSA-N	506.138	1.848	50	40	KDGB	
COc1cccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1O	100371554	NFXLWKCLVFHXNS-KDPMPHTCSA-N	558.638	1.615	50	40	KDGB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCC(=O)NNC(=O)COc1ccc(Cl)cc1)C2=O	14075248	ARSVATUXRYKQQW-QKFKETGDSA-N	508.959	1.546	50	40	KDGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1	2636278	MKNLDUJZPBDWOO-ZDUSSCGKSA-N	537.447	1.437	50	40	KDGB	
CCOc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1	59888824	VDQYXAGFQXOYDW-VKELSTCCSA-N	532.619	1.628	50	40	KDGB	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3O)C2=O)SC1=S)NNC(=O)c1ccccc1O	150454507	IWCFBEQZGCUESA-QURGRASLSA-N	702.818	1.813	50	40	KDGB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccccc2)ccc1OC(C)=O	409375478	LLHMKODTHHGBNQ-CLJLJLNGSA-N	652.565	1.851	50	40	KDGB	
COc1cc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@@]3(C)O4)cc2)cc(OC)c1OC	409377957	MEIONPFIIMKQBK-HMAAEBDVSA-N	525.514	1.770	50	40	KDGB	
CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccc(OCC(N)=O)cc3)nnn2-c2nonc2N)cc1	13514541	IILCQDLSVVNMHK-LGJNPRDNSA-N	505.495	1.316	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)c1	408923020	IJKOOYXFMRAYTG-PTBYUNRZSA-N	541.473	1.662	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(N3CCN(C)CC3)o2)c(OC)c1	408926048	WWMRMUWWFLWMNP-FDBZCLHMSA-N	554.604	1.760	50	40	KDGB	
C/C=C1/NC(=O)[C@@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	3872631	OHRURASPPZQGQM-YDCRCRTFSA-N	540.708	1.430	50	40	KDGB	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408788353	DYOBOYPXGMAVMT-VAHWYXDJSA-N	557.610	1.809	50	40	KDGB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c(OC)c1	408689927	ZRINFTNPQSWDNO-AYCMENBISA-N	574.222	1.963	50	40	KDGB	
CC(=O)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C	8424328	IHAUUIUYARTTDT-UGKGYDQZSA-N	543.448	1.766	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)c1ccc(F)cc1	28213457	BYFJOSORLNZNFJ-QMPKWXHSSA-N	506.556	1.416	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1cc([N+](=O)[O-])c(O)cc1O	408952071	VGNMKCOYEMFDFT-NRFANRHFSA-N	529.531	1.891	50	40	KDGB	
COc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)C(C)C)c1	13139915	SVIDUNYFUMTLBA-QFIPXVFZSA-N	520.608	1.235	50	40	KDGB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	257199007	OSNNWVJFVLNOBQ-NSLCLBQWSA-N	605.729	1.889	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1	28213360	RYBNEVILEKXZOG-VULFUBBASA-N	514.560	1.900	50	40	KDGB	
CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O	3935152	VTVUYFFDQHWCTJ-WMIMKTLMSA-N	680.249	1.766	50	40	KDGB	
CCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@@H]5[C@H]1[C@H](I)[C@H](O)[C@H]5[C@]2(C(=O)OCC)[C@H]4[C@H](I)[C@@H]3O	102676372	VNBARZSWQGPKBE-IQMPOGSZSA-N	588.176	1.180	50	40	KDGB	
O=C(COc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1)NC[C@H]1CCCO1	408873492	UUHQDPGCICPOOQ-JESXXQJKSA-N	669.782	1.575	50	40	KDGB	
C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1cccc(-n2cnnn2)c1	102278321	IOGDISCYXGPATD-DICXZTSXSA-N	525.537	1.315	50	40	KDGB	
COc1cc(/C=N/NC(=O)Cn2nnc(-c3ccccc3Cl)n2)ccc1OC1=N[C@H]2[C@H](C(=O)N(C)C(=O)N2C)N1C	408976016	ONBOTUDWYYYTNG-OZNYISKPSA-N	580.993	1.051	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1Cl)C=2C(=O)Nc1ccc(OC)cc1	3764694	VCOMYCKUOMPCRV-ZMUHTPIZSA-N	522.970	1.763	50	40	KDGB	
CS(=O)(=O)N(CC(=O)NNC1=c2cc(Br)ccc2=NC1=O)c1ccc(Oc2ccccc2)cc1	59856798	XNNRHDQQNYSGGL-UHFFFAOYSA-N	543.399	1.596	50	40	KDGB	
Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)no1	408685298	LGAAFEFYDMRSCM-SPLFTWIJSA-N	533.173	1.633	50	40	KDGB	
COC(=O)[C@H]1C(=O)NC(SCC(=O)N2CCOCC2)=C(C#N)[C@H]1c1ccc(OC)c(Br)c1	409314938	IALLSIVHXWRLEV-QZTJIDSGSA-N	524.393	1.787	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1cccc(Cl)c1	20209436	DRXYROAGWGRQRD-ZVHZXABRSA-N	508.984	1.494	50	40	KDGB	
O=C(N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc(I)c(O)c1	409009542	GCAKSONMQKVUMK-WSDLNYQXSA-N	509.300	1.998	50	40	KDGB	
O=C(O)CN1C(=O)/C(=N\NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc21	13787409	QNLWYVXBSYLIRW-PNRGMXNKSA-N	504.952	1.692	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2ccncc2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	408975140	IFIDNCDBARDMDV-WPWMEQJKSA-N	520.550	1.505	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)N(C)Cc1ccccc1	13125954	PIDWZILLKSJMGY-UHFFFAOYSA-N	521.555	1.827	50	40	KDGB	
COc1cc(/C=C2\SC(NNC(=O)c3ccncc3)=NC2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1	101025322	UHBRVDDSPPPMBM-BKUYFWCQSA-N	582.620	1.660	50	40	KDGB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1	409389374	YMBBYDMQNROYKT-FGZHOGPDSA-N	581.490	1.909	50	40	KDGB	
CO[C@@H]1[C@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](O)[C@H](O)CO[C@H]3N3C(=O)/C(=C(O)\C=C\C=C\C=C\C=C\C=C(Cl)\C=C\C=C(/Cl)[C@H]4O[C@H](C)C[C@@H]4Cl)C(=O)[C@@H]3CC(N)=O)[C@@H](O)[C@@H]2O)O[C@H](C)[C@H]1O	585656279	PNDCCASNKRUOMF-AXUFZUPDSA-N	948.243	1.312	50	40	KDGB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	408689083	YDGMUUAFMZEQES-YULKNUEKSA-N	544.196	1.955	50	40	KDGB	
CC(=O)N1C(=O)/C(=N\NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)c2ccccc21	2382470	QFIXXMPCKAWOQE-ULJHMMPZSA-N	503.504	1.552	50	40	KDGB	
COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)cc([N+](=O)[O-])c1O	101124775	WRNLJOXINXTTNJ-GATIEOLUSA-N	534.493	1.572	50	40	KDGB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1	102998870	WLKPDQOMLXSPAR-UHFFFAOYSA-N	588.664	1.900	50	40	KDGB	
COc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)c(OCC(=O)N3CCOCC3)c(OC)c2)cc1	409169792	RMKKVXXVLCVWHF-DHRITJCHSA-N	549.378	1.793	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)cc1	28213353	IOELREBUOVMNIJ-RVWJGDDESA-N	518.592	1.286	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3F)o2)cc1	408770751	BYMVWCGFQRVACY-MUXKCCDJSA-N	523.477	1.939	50	40	KDGB	
CN(C)c1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	408768287	VSPRGSZRKAQKHA-AYDYRGASSA-N	555.682	1.967	50	40	KDGB	
C[C@H](O)[C@@H](NC(=O)CCCNC(=O)CCC(=O)O[C@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@]24OO3)C(=O)O	102817093	NVIFNUDEDQJOMS-IJHKMIDSSA-N	570.636	1.364	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3C(=O)N(C)C(=O)N(C)[C@H]3N2)OC(N)=C(C#N)[C@H]1c1cccc(OC)c1OC	409415817	UOJFNKRVUMRQOC-PLMTUMEDSA-N	556.601	1.240	50	40	KDGB	
CC1=C(C(=O)NNS(=O)(=O)c2ccc(C)cc2)CC(C(=O)NNS(=O)(=O)c2ccc(C)cc2)=C(C)N1	73242997	VQBYJESZGNHVMJ-UHFFFAOYSA-N	533.632	1.164	50	40	KDGB	
O=C(CSc1nnc(SCC(=O)N/N=C/c2ccc(O)cc2O)s1)N/N=C/c1ccc(O)cc1O	100953320	DUXXSIGXZNUVND-KVJLFNRQSA-N	534.601	1.845	50	40	KDGB	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NNC(=O)c3cccc(O)c3)C2=O)SC1=S)NNC(=O)c1cccc(O)c1	150453908	QDSFHVDYUVYHQD-QURGRASLSA-N	702.818	1.813	50	40	KDGB	
COc1cccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	408689057	XXYBRLNAITYQFZ-YULKNUEKSA-N	544.196	1.955	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(OC)c1	408923025	IJKOOYXFMRAYTG-USJFENQZSA-N	541.473	1.662	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@H]2C1=O)NNC(=O)c1ccc(Cl)cc1	408687273	OOEKXVURAJZHLI-SYQHCUMBSA-N	579.629	1.566	50	40	KDGB	
COc1cccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	408689056	XXYBRLNAITYQFZ-PWTXATHPSA-N	544.196	1.955	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C\c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)c(OC)c1	408957963	WRNMMALZIWBVOD-JVLVRCBHSA-N	572.487	1.937	50	40	KDGB	
COc1ccc(OC)c(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)c1	25783864	DMSRZNFYUNKJPI-ZMFRSBBQSA-N	503.523	1.966	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)cc1OC	58873758	ZEDYEUCNSFFFJI-WKULSOCRSA-N	508.531	1.801	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1S(=O)(=O)NCc1ccccn1	102992462	MGGCZHJYFRPMTI-UHFFFAOYSA-N	556.626	1.487	50	40	KDGB	
C[C@@H](C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)[C@@H](C)C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104115030	URPJMSQYIWCDCC-NXEZZACHSA-N	536.414	1.539	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](Cc2ccc(N(CCCl)CCCl)cc2)C(=O)O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	150484769	YTYJVUKPLORIGH-ZSWCQKQNSA-N	761.656	1.944	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccccc1C(=O)O)c1ccc(I)cc1	409026050	DVFGEMNYHAKQJJ-VXLYETTFSA-N	501.302	1.906	50	40	KDGB	
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)CCNS(=O)(=O)c2cccc(C)c2)c1	102998927	ZKAZWTUEWAJLHW-UHFFFAOYSA-N	546.627	1.934	50	40	KDGB	
CN(C)c1cccc2c(S(=O)(=O)NCCSSCCC(=O)ON3C(=O)C[C@@H](S(=O)(=O)O)C3=O)cccc12	72399632	NTWFXPCREOJVOK-GOSISDBHSA-N	591.711	1.429	50	40	KDGB	in-vitro
CCOC(=O)C1=C(CSC2=N[C@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1ccc(OC)c(OC)c1	221925138	GKYGTCPPJUGSOU-HFSMHLIXSA-N	556.601	1.240	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccccc1Cl	408679667	CVOLTURLKDZKPU-NDBYEHHHSA-N	579.629	1.566	50	40	KDGB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@@H](CSSc1ccccn1)C(=O)ON1C(=O)CCC1=O	72399452	LSXCUZMTPAIGMX-KZDUYQQSSA-N	553.688	1.640	50	40	KDGB	in-vitro
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)S(C)(=O)=O)cc1	20214893	UMLLIFWOPKZMDP-PFRBSUFTSA-N	505.553	1.745	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)ccc1OCC(=O)N1CCOCC1	409170553	WJWYHKAYFRBLAL-STBIYBPSSA-N	542.589	1.149	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)NN=Cc1ccc(N2CCN(C)CC2)o1	408948061	ORYYRDLIZRPBMK-XMMPIXPASA-N	540.646	1.916	50	40	KDGB	
COc1ccc([C@@H]2C(C#N)=C(S)N([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C(c3ccccc3)=C2C(C)=O)cc1	5537003	NCJDOAWFILBTLX-OQTPCFHVSA-N	524.595	1.560	50	40	KDGB	
O=C(CCNS(=O)(=O)c1cc(Br)ccc1Br)NNC(=O)c1n[nH]c(=O)c2ccccc12	103020102	PNOPONWOECNIFL-UHFFFAOYSA-N	573.223	1.578	50	40	KDGB	
CCN(CC)Cc1c(C(=O)N/N=C/c2cccc(I)c2)nnn1-c1nonc1N	8406476	YJGJCKHJLUKQIB-AWQFTUOYSA-N	509.312	1.443	50	40	KDGB	
CS(=O)(=O)N(CC(=O)NNC1=c2cc(Br)ccc2=NC1=O)c1cccc(Cl)c1Cl	59887635	MXUCPPINTXYVLO-UHFFFAOYSA-N	520.192	1.111	50	40	KDGB	
Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)no1	408685297	LGAAFEFYDMRSCM-KUIBADSUSA-N	533.173	1.633	50	40	KDGB	
COC(=O)C1=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc([N+](=O)[O-])cc1	1906312	KUSIJPPQLMNZSA-DAIOKFOQSA-N	505.468	1.327	50	40	KDGB	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc([N+](=O)[O-])cc1	36127331	ZREBCDGSJRWDQK-FYJGNVAPSA-N	510.370	1.814	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)ccc1OCc1ccccc1C	97966733	GNISALJFGSUPBK-WKULSOCRSA-N	560.619	1.640	50	40	KDGB	
O=C(Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1)NNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408732074	RNJMEORHFNHELJ-UHFFFAOYSA-N	561.405	1.427	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1cccc(OC)c1OC	100971668	UOJFNKRVUMRQOC-HGHGUNKESA-N	556.601	1.240	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](COC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Cl	245267041	LJRXHHBPRPBNCL-BKVQBIDRSA-N	635.874	1.283	50	40	KDGB	
COc1ccccc1/C=N/NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	105584695	KPRUEKGSWMKJGZ-ZCBHOAFYSA-N	542.639	1.909	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(N3CCN(C)CC3)o2)c(OC)c1	408925980	VRRXHJHLCRBKEM-OGCGYOKDSA-N	540.577	1.370	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)N/N=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	1529544978	TUFFNZQLHVDQNS-PVOOPUHSSA-N	594.675	1.587	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)NCN[C@@H](Cc2ccc(N(CCCl)CCCl)cc2)C(=O)O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	150484770	YTYJVUKPLORIGH-FZYKXSDYSA-N	761.656	1.944	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc(I)c1OCC(=O)O	408998270	LFLDZIKZIIOLEU-IRJRJBOPSA-N	734.500	1.934	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)Nc1cccc([N+](=O)[O-])c1	408680739	DVYLFFTVKHGYOO-CRWXNKLISA-N	547.156	1.999	50	40	KDGB	
CC(=O)OC[C@H]1O[C@H](O[C@@]2(CCl)O[C@@H](CCl)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl	70665079	WBOCSUAOZWICQT-SBISDMSGSA-N	607.820	1.198	50	40	KDGB	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)c(C)c1	28213142	ZKFFFEACOVTEKK-VATWTLTGSA-N	516.620	1.894	50	40	KDGB	
CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC(C)=O)c(OC)c3)nnn2-c2nonc2N)cc1	2368507	KJEIEIULZQJWDX-BRJLIKDPSA-N	506.479	1.996	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccco2)c1	409377205	GUECFPBOFUMSQH-PMACEKPBSA-N	526.454	1.594	50	40	KDGB	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	70704898	KBMWSQFYOSGIPO-KMWCQCMPSA-N	513.540	1.952	50	40	KDGB	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NNS(=O)(=O)c3ccccc3)C2=O)SC1=S)NNS(=O)(=O)c1ccccc1	150455590	LRRGZCUMEPKNEW-QURGRASLSA-N	742.930	1.498	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)NN=Cc1cc([N+](=O)[O-])c(O)cc1O	408952072	VGNMKCOYEMFDFT-OAQYLSRUSA-N	529.531	1.891	50	40	KDGB	
O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3[C@@H]2C[C@H]1[C@H]3Br)NNC(=O)c1ccc(Br)cc1	408677224	BIHFMZPFAOOOQH-DKJTXKKOSA-N	516.142	1.324	50	40	KDGB	
CCn1nc(C(=O)NNC(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c2ccccc2c1=O	12635642	ZBFQPOLAMIMGAG-HHHXNRCGSA-N	512.526	1.798	50	40	KDGB	
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccccc1I	408530962	JXBCXGIPRWGGHM-NTCAYCPXSA-N	504.284	1.731	50	40	KDGB	
CCOc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)cc1	408861892	VJVVPHWWRPZCQH-QNBNLKTOSA-N	532.619	1.676	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c(OC)c1	8384566	DQLIGFPZEWDDHK-WXQBVYFVSA-N	557.516	1.951	50	40	KDGB	
C/C=C1\NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	254096189	OHRURASPPZQGQM-RGYHYWGLSA-N	540.708	1.430	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](O[C@@]2(CCl)O[C@@H](CCl)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1Cl	70665077	WBOCSUAOZWICQT-IPOFYZOOSA-N	607.820	1.198	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@H](C(=O)O)[C@@H](C)O	102012977	BGQVNUGSWTULCW-HOUHYWIHSA-N	598.690	1.999	50	40	KDGB	
C=CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)c(OCC)c2)cc1	409257360	OFMWGBAJFJOBMK-WPWMEQJKSA-N	510.547	1.977	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)Nc1ccccc1OC	3769902	PYWFOYFVQOOHPB-OLROSQPISA-N	506.515	1.249	50	40	KDGB	
Cc1cccc(C(=O)N[C@H](C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)c1	12530537	NKKQOPSFNBJDRE-NRFANRHFSA-N	502.593	1.232	50	40	KDGB	
COc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cc(OC)c(O)c(OC)c2)C=3C#N)cc(OC)c1O	101659949	GJQVZYRTGLTMHA-AJAZIWGESA-N	534.550	1.307	50	40	KDGB	
N#CC(C(=O)COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])=C1Nc2ccccc2N1	3359116	VOALXTNGMFLMQL-SCLBCKFNSA-N	513.488	1.104	50	40	KDGB	
NNC(=O)C1=NO[C@H]2COC3(CCN(c4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])CC3)OC[C@H]12	8762186	NQZPXGJAQKYLIC-GWCFXTLKSA-N	504.378	1.226	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccc(I)cc1	409028604	QABULDMMPNUZBO-LPYMAVHISA-N	587.396	1.952	50	40	KDGB	
COc1cc(C(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc(OC)c1OC	32967443	KWFVSHHSFGEZFD-UHFFFAOYSA-N	506.581	1.638	50	40	KDGB	
CCOc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(O)c(OCC)c2)C=3C(=O)OC)ccc1O	97968848	GMZZCJYJQCONFW-PBDXZUMESA-N	535.578	1.719	50	40	KDGB	
O=C(COC(=O)CCC(=O)NNC(=O)c1ccccc1Cl)NNC(=O)c1ccc(Br)cc1	408645277	KUPSXINLQBRTHJ-UHFFFAOYSA-N	525.743	1.648	50	40	KDGB	
COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1	138862612	VSOUCDAWDREWHK-HNNXBMFYSA-N	518.320	1.593	50	40	KDGB	
CN(CC(=O)OCC(=O)NNC(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1	3330551	ULABZSJWIAMMGP-UHFFFAOYSA-N	518.773	1.727	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)c1ccc(Cl)cc1	28213303	VDOOJVOTWYGIJV-QMPKWXHSSA-N	523.011	1.930	50	40	KDGB	
COc1ccccc1N1CCN(C(=O)C(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)CC1	408996489	IFSHQABFHDGUKJ-NRXPLXKSSA-N	523.590	1.168	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1)C=2C(=O)Nc1cccc(C)c1	8756137	FEMQQMLSXUCORJ-JCAJYURWSA-N	502.552	1.418	50	40	KDGB	
COc1ccc(S(=O)(=O)N(CC(=O)NNC2=c3ccccc3=NC2=O)c2ccc(C)cc2)cc1Br	59856957	FXCNAKDVYZHKSW-UHFFFAOYSA-N	557.426	1.550	50	40	KDGB	
CCOC(=O)C1=NO[C@H](Cc2c(/C=N\NC(=O)c3cc(=O)n4ccsc4n3)c(OC)c3c(c2OC)OCO3)C1	100238285	CHULALPTJRZLDG-RAASSPFASA-N	557.541	1.516	50	40	KDGB	
CCN1CCN(Cc2c(C(=O)N/N=C3\c4ccccc4-c4nc5ccccc5nc43)nnn2-c2nonc2N)CC1	100603789	JVSADYVGUHOMET-DFKUXCBWSA-N	550.587	1.476	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(C)=O	409377970	LCXRNQOGUHFBBD-FTJBHMTQSA-N	697.562	1.759	50	40	KDGB	
O=C(NNC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])cc1	409378243	NWXISHIDMRIGDN-UXHICEINSA-N	521.438	1.892	50	40	KDGB	
N#CCOc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	103896186	JJWFHKORIGLHRD-DYMLFOFBSA-N	567.649	1.803	50	40	KDGB	
C[N+](C)(C)CC(=O)N/N=C(\C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)[C@@H](C#N)C1=NC(c2ccc([N+](=O)[O-])cc2)=[S+]C1	102920425	DILKEEGOEBDQQG-IBGZPJMESA-P	622.063	1.574	50	40	KDGB	
O=C(CN1CCOCC1)N/N=C/c1cc(I)cc(I)c1O	408735725	VTCLOZSKYMPNPA-FRKPEAEDSA-N	515.089	1.384	50	40	KDGB	
COc1cccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1OC	105584762	ABWNBTKRFASTBR-UBCTUXONSA-N	572.665	1.918	50	40	KDGB	
COc1cccc(/C=N\NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1OC	100841867	RLUUGWWTRUXZLQ-UCQKPKSFSA-N	525.425	1.923	50	40	KDGB	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C	20208660	QFKLTWXICSOTCT-MFKUBSTISA-N	502.593	1.457	50	40	KDGB	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	102994610	RERBQLAXCNFDMF-UHFFFAOYSA-N	546.458	1.762	50	40	KDGB	
CN1C(=O)[C@]2(C[C@H]3CN([C@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc43)SS[C@@]1(CO)C(=O)N2C	150358205	FWZWHSMRRSSEFC-JOOCSVMNSA-N	712.901	1.822	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409388298	TXUSTUCUDNMJOJ-SVBPBHIXSA-N	682.591	1.860	50	40	KDGB	
C(=N\CCC[Si]12OCCN(CCO1)CCO2)\c1ccc(/C=N\CCC[Si]23OCCN(CCO2)CCO3)cc1	231932141	PYCJHQBCWXEWSA-JTFGNLGHSA-N	562.816	1.940	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1	409382750	QKIGTVBXWMCKAH-RTWAWAEBSA-N	506.467	1.992	50	40	KDGB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	70708330	OSNNWVJFVLNOBQ-LQROHQQPSA-N	605.729	1.889	50	40	KDGB	biogenic
COc1ccc(OC)c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	408677815	FEPFJNHARPFXNH-NRHSGRHJSA-N	574.222	1.963	50	40	KDGB	
CNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NC)cc1[N+](=O)[O-])C2=C(C#N)C#N	16189420	CYSUSODKYXGVKP-UHFFFAOYSA-N	504.462	1.149	50	40	KDGB	
COc1ccc(OC)c(/C=N\NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1	100858397	BWLVWVDYRQXEBK-UCQKPKSFSA-N	525.425	1.923	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1cc(OC)c(OC)c(OC)c1	221924977	FYDIZLUEXLGGEB-LQBOVUBWSA-N	586.627	1.248	50	40	KDGB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c(OC)c1	408689930	ZRINFTNPQSWDNO-QHQVIKIASA-N	574.222	1.963	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(C(=O)OC)cc2)c(OC)c1	408926030	WUALFGYWVYZIED-ORMFSKTFSA-N	510.503	1.812	50	40	KDGB	
COc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)N/N=C/C=C/c2ccc([N+](=O)[O-])o2)c1	59528029	YUPXFESZVZXXCZ-GTOPXLJYSA-N	522.478	1.503	50	40	KDGB	
Cc1ccccc1N(CC(=O)NNC1=c2cc(Br)ccc2=NC1=O)S(=O)(=O)c1ccccc1	59857750	LARVWSOQFOCLIY-UHFFFAOYSA-N	527.400	1.542	50	40	KDGB	
O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	102994583	CBDDRROBYOCEBX-UHFFFAOYSA-N	547.080	1.543	50	40	KDGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1-c1ccc([N+](=O)[O-])cc1	13583834	VKJUYPCBKZXWCR-QPSGOUHRSA-N	508.367	1.209	50	40	KDGB	
CCOc1ccc(N(CC(=O)NNC2=c3cc(Br)ccc3=NC2=O)S(=O)(=O)c2ccc(C)cc2)cc1	59857533	JBCMHLFRRUXZDH-UHFFFAOYSA-N	571.453	1.941	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C1=O)Nc1cccc([N+](=O)[O-])c1	408680740	DVYLFFTVKHGYOO-LVEBTZEWSA-N	547.156	1.999	50	40	KDGB	
COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccco2)c1	409377210	GUECFPBOFUMSQH-WOJBJXKFSA-N	526.454	1.594	50	40	KDGB	
CCOC(=O)COc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	103864572	GDYPICNNKLRYHY-UKWGHVSLSA-N	554.179	1.778	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)NNC(=O)c1ccc(Cl)cc1	408684634	KADGSZWDULSLQH-HPKFOSBRSA-N	605.667	1.812	50	40	KDGB	
NC(=O)CNC(=O)C1=C[C@@H](NC(=O)c2ccccc2Br)[C@@H](OC(=O)NCCCl)[C@H](OC(=O)NCCCl)C1	4221609	XWSCDROSVFUIRX-JFIYKMOQSA-N	623.288	1.146	50	40	KDGB	biogenic,in-vitro
C[C@H](OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)OCCOCCCl)C(=O)OCCOCCCl	4743234	ZKBIOVYPZIOYMM-HOTGVXAUSA-N	551.369	1.684	50	40	KDGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)cc1COc1ccc([N+](=O)[O-])c(C)c1	102450680	JQFSJMGWPSUCNF-IPPBACCNSA-N	605.616	1.548	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(OC)c1)C=2C(=O)Nc1ccc(C)cc1	3770002	YOSWEHHGURGTHT-JCAJYURWSA-N	502.552	1.418	50	40	KDGB	
O=c1[nH]c(=O)n(C[C@@H](Br)CBr)c(=O)n1C[C@H](Br)CBr	100552978	AIWSPAYTQVIWSP-OLQVQODUSA-N	528.821	1.015	50	40	KDGB	
Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1cc(Br)ccc1OCCO	408719053	HZGIMTVIJXOQQJ-RMORIDSASA-N	500.313	1.952	50	40	KDGB	
NNC(=O)C1=NO[C@@H]2COC3(CCN(c4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])CC3)OC[C@@H]12	8762184	NQZPXGJAQKYLIC-ZWNOBZJWSA-N	504.378	1.226	50	40	KDGB	
O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)NNC(=O)c1ccc(Br)cc1	408665375	DUTCHHMBYXDJDH-CYBMUJFWSA-N	505.281	1.715	50	40	KDGB	
C/C=C1/NC(=O)[C@H]2CSSCCC=C[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	1775954154	OHRURASPPZQGQM-VCOYQBRMSA-N	540.708	1.430	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCl)CCCl)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	4705951	GXHKPILZOLEJQJ-IAHYZSEUSA-N	598.480	1.154	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccccc1/C=N/NC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1	100517756	NVJGSSJZUFWVMC-YUIRGTPLSA-N	536.592	1.646	50	40	KDGB	
C/C(=N\NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccccc1O	100948224	ISYWMMSZNNZRID-GJFYNSNLSA-N	542.639	1.996	50	40	KDGB	
O=C(N/N=C/c1ccccn1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408841008	IDABRTCIBDIGLZ-ALAMRGAJSA-N	513.601	1.296	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)c2cc(S(=O)(=O)NCCCN3CCCC3=O)ccc2Cl)cc1OC	102995467	CULYXRUUQIGMLI-UHFFFAOYSA-N	539.010	1.723	50	40	KDGB	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408788350	DYOBOYPXGMAVMT-QADUPLGGSA-N	557.610	1.809	50	40	KDGB	
CCOC(=O)C1=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc2c(c1)OCO2	2051244	DRHFDSZOMIISJJ-YBETYGMLSA-N	517.519	1.358	50	40	KDGB	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)cc1C	28213207	PDIFSKMQTBOZIM-VXYCCBPDSA-N	516.620	1.894	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(N3CCOCC3)o2)c(OC)c1	408925039	SDAHAKDZQUWRCN-NRDUTDNZSA-N	541.561	1.845	50	40	KDGB	
COc1ccc(/C=C(/C#N)C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1	97979987	UYBXJFNEIVZHPQ-PGMHBOJBSA-N	570.624	1.642	50	40	KDGB	
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)c2ccccc2OC)cc1	409025267	SNBPHTDQLPOBOM-JFLMPSFJSA-N	526.571	1.914	50	40	KDGB	
CCOC(=O)COc1ccc(/C=N/NC(=O)NNCc2ccc(OCC(=O)OCC)c(OC)c2)cc1OC	97962899	JBZDOGWPTGRTQK-LGJNPRDNSA-N	532.550	1.926	50	40	KDGB	
CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)c1	101092346	RQRZZJDAVHTRCV-YMFQVDJJSA-N	539.639	2.000	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1	100145416	CKRHTSFGDKFPKD-WKULSOCRSA-N	582.639	1.881	50	40	KDGB	
O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1ccccc1/C=N/NC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1	100434136	NVJGSSJZUFWVMC-QRBOUZTHSA-N	536.592	1.646	50	40	KDGB	
COc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(OC)c(O)c(OC)c2)C=3C#N)cc(OC)c1O	101659959	GJQVZYRTGLTMHA-AKHMPIFJSA-N	534.550	1.307	50	40	KDGB	
COC(=O)C1=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1	8817461	VVEHXXIJCBDXEY-GONKEYIRSA-N	505.468	1.327	50	40	KDGB	
CC(=O)Oc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	105584834	GNHYDRLYXNQQHC-RPUKTSEFSA-N	570.649	1.826	50	40	KDGB	
COc1cc(C(=O)NCC(=O)N/N=C/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC	100038485	QTYMYXBFZHFJCJ-ODCIPOBUSA-N	506.384	1.317	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	102462265	JZYWBIWVOQILJU-RPPGKUMJSA-N	609.516	1.446	50	40	KDGB	
CC(=O)OOC[C@@H]1O[C@H](n2c(C)nc3ccccc32)[C@H](OOC(C)=O)[C@@H](OOC(C)=O)[C@@H]1OOC(C)=O	253493126	SHEMEINQOBLATJ-PPGORRQASA-N	526.451	1.327	50	40	KDGB	
Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)no1	408679757	CYFPIYXUGQXZGO-WTWWVNPVSA-N	533.173	1.631	50	40	KDGB	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)S(C)(=O)=O)cc1C	28213203	PDIFSKMQTBOZIM-HEMYWOPUSA-N	516.620	1.894	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1	150451769	RHAAVUPFVLYKNY-UHFFFAOYSA-N	624.495	1.948	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)c(OC)c1	408954233	NESKYGFFGBZXID-UVCWUEDASA-N	608.633	1.431	50	40	KDGB	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1ccc(OCC(=O)O)c(Br)c1	409004979	YOEHEMZJVMYXRZ-WBIQSYMESA-N	623.457	1.681	50	40	KDGB	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)cc1	408828262	LUKWDTKBMRAOGS-ADXZCDIFSA-N	532.619	1.674	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1ccccc1/C=N/NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1	252428021	NVJGSSJZUFWVMC-OGTIJVBHSA-N	536.592	1.646	50	40	KDGB	
CC(=O)N[C@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)N[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C	8424326	IHAUUIUYARTTDT-KNQAVFIVSA-N	543.448	1.766	50	40	KDGB	
Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)cc1	102998879	LSHISFFWWANBOO-UHFFFAOYSA-N	558.638	1.892	50	40	KDGB	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)c(C)c1	28213145	ZKFFFEACOVTEKK-QESWDSMOSA-N	516.620	1.894	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccccc2O)ccc1OC(C)=O	409387046	NDXPHRFWDJMFEX-FTJBHMTQSA-N	668.564	1.557	50	40	KDGB	
COc1ccc(OC)c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	408677813	FEPFJNHARPFXNH-MUEHPZDASA-N	574.222	1.963	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(=O)(=O)c2ccccc2)c(OC)c1	408862113	FKJWDKLZQQCCSD-JFLMPSFJSA-N	526.571	1.914	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1cc(OC)c(OC)c(OC)c1	100971606	FYDIZLUEXLGGEB-LRXVAGHRSA-N	586.627	1.248	50	40	KDGB	
CCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]([C@@H](O)[C@@H](I)[C@H]51)[C@@]2(C(=O)OCC)[C@H]4[C@H](I)[C@@H]3O	102676370	VNBARZSWQGPKBE-OWAZYWIVSA-N	588.176	1.180	50	40	KDGB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)CNC(=O)c3ccccc3F)c2)cc1	12520926	ZXFFTTCFQWEFHW-UHFFFAOYSA-N	500.508	1.826	50	40	KDGB	
O=C(COC(=O)CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)NNC(=O)c1ccccc1Cl	408691219	YWTZHWTYZVOQQM-KSXHKMMQSA-N	605.667	1.812	50	40	KDGB	
O=C(CNC(=O)[C@H]1COc2ccccc2O1)N/N=C1/C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21	12321048	HVMRJSPQJIDVIT-DNWZRLGZSA-N	514.494	1.739	50	40	KDGB	
CN1C(=O)[C@@]23C[C@@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3	202713064	PZPPOCZWRGNKIR-YVNRJRTHSA-N	696.858	1.334	50	40	KDGB	
COC(=O)N[C](C(=O)NNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	1560410035	SACUJGBMNCWEOK-GBESFXJTSA-N	536.650	1.400	50	40	KDGB	
O=C(NNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl)c1cccc(S(=O)(=O)N2CCCC2)c1	102998722	ZXEQGEZOTBRQAJ-UHFFFAOYSA-N	612.130	1.490	50	40	KDGB	
COc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c(OC)c1	105584768	IVZRECRLEVYVLL-JZZXMACJSA-N	572.665	1.918	50	40	KDGB	
COc1ccccc1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	408688744	XGXNCGKLQZVZGZ-HGDKLDNCSA-N	544.196	1.955	50	40	KDGB	
N#C[C@H](C(=O)NNC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O)C(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	101813023	MXCAOTXGVJYCRF-GLDPYIMESA-N	613.583	1.020	50	40	KDGB	
COc1ccc(N2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)c(OC)c1	408652783	CXBPIXMFWMKDQF-AWEZNQCLSA-N	520.336	1.824	50	40	KDGB	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C=C(O[Si](C)(C)C)C[C@H]3C(=O)C=CC(=O)[C@@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	263603630	NSEYGRKVOQXJNG-CACSGENJSA-N	596.658	1.534	50	40	KDGB	
O=C(COc1ccc(Br)cc1/C=N/NC(=O)C(=O)NC[C@H]1CCCO1)NCc1ccco1	408611739	RYUUGIDGITVOMY-JCKPISHISA-N	507.341	1.483	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(N3CCN(C)CC3)o2)c(OC)c1	408926052	WWMRMUWWFLWMNP-HIWKEIFESA-N	554.604	1.760	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)c(OC)c1	408833940	XLIUCFFLMVGRAU-WSSSDRMFSA-N	548.618	1.294	50	40	KDGB	
COCc1c(Br)c(C)n(CC(=O)N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)c1C#N	409005331	VABSIKVFCKFLBL-OPEKNORGSA-N	547.366	1.832	50	40	KDGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@@H](C)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1	2636277	MKNLDUJZPBDWOO-CYBMUJFWSA-N	537.447	1.437	50	40	KDGB	
COc1ccc(/C(=N\NC(=O)C(=O)NN)[C@@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3ccccc32)cc1	5808890	DFAJOONFMDUHTE-QNYIRVNRSA-N	503.515	1.138	50	40	KDGB	
O=C(COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1)NNC(=O)c1ccc(Br)cc1	108832778	PLPSNIQXXKBGJI-FPOVZHCZSA-N	576.425	1.731	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(OC)cc3)o2)cc1	408868886	OAGKQKVIPZULRR-MBTHVWNTSA-N	535.513	1.809	50	40	KDGB	
CCOC(=O)C1=C(CSC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(OC)c1	254742998	GKYGTCPPJUGSOU-LMNJBCLMSA-N	556.601	1.240	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc(I)c1OCC(=O)N1CCOCC1	409160456	PZLKUBPOVPFSLH-OKCVXOCRSA-N	668.485	1.754	50	40	KDGB	
CC(C)CN1C(=O)c2ccc(C(=O)NNC(=O)[C@@H](C#N)C(=O)c3ccc4c(c3)C(=O)N(CC(C)C)C4=O)cc2C1=O	101812996	SWGOVKLMPRQCIA-QFIPXVFZSA-N	557.563	1.974	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)Nc1cccc([N+](=O)[O-])c1	408680741	DVYLFFTVKHGYOO-MQYQWHSLSA-N	547.156	1.999	50	40	KDGB	
O=C(CCC(=O)NNC(=O)CCCCC(=O)NNC(=O)CCC(=O)NCc1ccccc1)NCc1ccccc1	97940268	KCYRBKDEYVVDQK-UHFFFAOYSA-N	552.632	1.035	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])c(OC)cc2OC)c(OC)c1	408926654	ZAJIHLKQHVUYLZ-GLPOPLBCSA-N	557.516	1.951	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)NCc2ccco2)cc1)c1cccc([N+](=O)[O-])c1	409026356	MREDYAMBTVTODE-DHRITJCHSA-N	529.531	1.799	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c(OC)c1	408923625	JUEJILDICPBEJX-MYEXLTHMSA-N	558.460	1.547	50	40	KDGB	
O=C(CC(=O)N/N=C1\C(=O)Nc2ccc(Br)cc21)N/N=C1\C(=O)Nc2ccc(Br)cc21	1480529	IOWQKXALIMZIAT-UHFFFAOYSA-N	548.151	1.847	50	40	KDGB	
Cc1cc(C)cc(-n2nnn([C@@H]3C/C(=N/NC(=O)Cn4cc([N+](=O)[O-])nc4C)[C@H]4OC[C@@H]3O4)c2=S)c1	12445754	DULRDRFDFXABOY-BSNDZLNFSA-N	513.540	1.687	50	40	KDGB	
CCOc1ccccc1N(CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)S(C)(=O)=O	20210557	HMXVKWKTMIVZPC-HZHRSRAPSA-N	505.553	1.746	50	40	KDGB	
COc1cc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccc(NC(C)=O)cc2)ccc1OC(C)=O	409388920	YACWHEOQPWDTSN-VSGBNLITSA-N	709.617	1.810	50	40	KDGB	
CC(=O)Nc1ccc(C(=O)N/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408534123	LJHQVBGLJRSXRG-YJCKXXIQSA-N	533.282	1.864	50	40	KDGB	
O=C(NC[C@@H]1CCCO1)C(=O)N/N=C\c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)o1	408787003	ZREQJBQZZZRKJU-YTWQSXOVSA-N	513.370	1.266	50	40	KDGB	
O=C(Cc1nnc2c(Nc3ccccc3)nc3nonc3n12)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	14920441	OCFFAEHDONCAJI-LSFURLLWSA-N	502.407	1.734	50	40	KDGB	
COc1ccc(C(=O)N/N=C\c2cc(I)c(OCC(N)=O)c(OC)c2)cc1OC	409315102	NGUVWZBGPWHIJH-AFPJDJCSSA-N	513.288	1.945	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OCc1ccc(C(=O)OC)o1	2219027	QDFLNOMJYILQIO-YSURURNPSA-N	510.467	1.662	50	40	KDGB	
COc1ccccc1OCC(=O)N/N=C1\C(=O)N(CN2CCN(C)CC2)c2ccc(Br)cc21	22938285	SRARHDTVLPJXBI-ROMGYVFFSA-N	516.396	1.909	50	40	KDGB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)NNC(=O)c1cccs1)n2C	32957577	OLXBFAHESYLEJH-UHFFFAOYSA-N	521.621	1.602	50	40	KDGB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	257199009	OSNNWVJFVLNOBQ-UAZCLCILSA-N	605.729	1.889	50	40	KDGB	
COc1cc(/C=N/NC(=O)Cn2nnc(-c3ccccc3Cl)n2)ccc1OC1=N[C@H]2[C@@H](C(=O)N(C)C(=O)N2C)N1C	408976014	ONBOTUDWYYYTNG-JXPDJIAYSA-N	580.993	1.051	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)N/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	1529544980	TUFFNZQLHVDQNS-RNEFBVKMSA-N	594.675	1.587	50	40	KDGB	
COCCn1cnc2c1c(=O)n(CC(=O)NNC(=S)Nc1cccc(C)c1C)c(=O)n2Cc1ccccc1	3450450	XMQGEESNYQQQFB-UHFFFAOYSA-N	535.630	1.689	50	40	KDGB	
COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)C(C)C)c1	13139921	SVIDUNYFUMTLBA-JOCHJYFZSA-N	520.608	1.235	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@@H](CO)C(=O)O	103535706	GHGZDUSLGDDFQF-MISICIAASA-N	584.663	1.610	50	40	KDGB	
O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NNC(=O)c1csc(N2CCOCC2)n1	12868288	ZRSCLOJJBYBRKK-UHFFFAOYSA-N	507.516	1.128	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccccc2O)c1	409383668	ZHXDKEHXLYDPHH-VXKWHMMOSA-N	552.492	1.706	50	40	KDGB	
C(=N/CCC[Si]12OCCN(CCO1)CCO2)\c1ccc(/C=N/CCC[Si]23OCCN(CCO2)CCO3)cc1	195752876	PYCJHQBCWXEWSA-LMCGJEQXSA-N	562.816	1.940	50	40	KDGB	
C/C=C1\NC(=O)[C@H]2CSSCC/C=C\[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)N2)OC(=O)[C@@H](C(C)C)NC1=O	252286854	OHRURASPPZQGQM-MQPCPGPCSA-N	540.708	1.430	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccc(Cl)cc1	408687271	OOEKXVURAJZHLI-MQYQWHSLSA-N	579.629	1.566	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCCc3ccccc3)o2)cc1	408803593	QVYCQBMKIGHXGV-LQNQUEJISA-N	533.541	1.520	50	40	KDGB	
Cc1c(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	409184204	FPHYBYSXDRDBRI-OCSSWDANSA-N	576.635	1.694	50	40	KDGB	
COc1ccc(/C(=N/NC(=O)C(=O)NN)[C@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3ccccc32)cc1	17176539	DFAJOONFMDUHTE-OVLKGZJHSA-N	503.515	1.138	50	40	KDGB	
CN1CCN(Cc2c(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3OCc3cccc(F)c3)nnn2-c2nonc2N)CC1	102451859	IOMRIZWPKLVQBF-XODNFHPESA-N	579.553	1.370	50	40	KDGB	
O=C(O)CCOc1ccc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc1	409337456	VAIJQHAMKGFGCM-PHOBKQTLSA-N	592.605	1.711	50	40	KDGB	
COc1ccc2c(c1)[n+]([O-])c(C(=O)C/C(=N/NC(=O)C[N+](C)(C)C)C(=O)Nc1cccc(C)c1C)c(C)[n+]2[O-]	5722135	IFRUVDCHBULDJM-UHFFFAOYSA-O	537.597	1.430	50	40	KDGB	
NC(=O)NN=C1c2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2-c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc21	150496906	XHIFMUKOIXRBMD-UHFFFAOYSA-N	721.774	1.567	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)cc(Br)c1O	3664450	KJVCQBHGRODKEG-AUEPDCJTSA-N	534.375	1.849	50	40	KDGB	
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2OC(=O)CCl)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1	85896167	CLITZDLAUPSELL-WCZTVMTJSA-N	722.228	1.438	50	40	KDGB	biogenic
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	408687073	UDRJHRIAXMWAGR-SQXHVFGTSA-N	589.193	1.863	50	40	KDGB	
CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O	28893248	MCMMCRYPQBNCPH-KOVSNXQUSA-N	645.804	1.112	50	40	KDGB	in-vivo
CCC(=O)OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](Br)[C@@H]1OC(=O)CC	70664690	ALKHNQFAZQXDGL-MPNPMHGUSA-N	545.124	1.077	50	40	KDGB	biogenic
CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccco2)cc(I)c1OCC(=O)N1CCOCC1	409160042	SECFRKMAIMLABD-BRJLIKDPSA-N	584.367	1.287	50	40	KDGB	
COc1ccc(CC(=O)NNC(=O)COc2ccc(Cl)cc2C)cc1S(=O)(=O)N1CCOCC1	32971609	JBQTXIOGRTXEDE-UHFFFAOYSA-N	511.984	1.447	50	40	KDGB	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NNC1=c2cc(Br)ccc2=NC1=O	59857123	AAABSNBASAMULO-UHFFFAOYSA-N	558.370	1.142	50	40	KDGB	
Cn1cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)c2ccccc21	408998594	MOLTZNYNYDFQQJ-SLDMEDOSSA-N	523.590	1.947	50	40	KDGB	
NC(=O)[C@@H](CSSC[C@@H](NC(=O)OCc1ccccc1)C(N)=O)NC(=O)OCc1ccccc1	4802348	ZSWABOZHRNOTPI-QZTJIDSGSA-N	506.606	1.928	50	40	KDGB	
CN(C)[C@@H]1C(O)=C(C(=O)NCN(CCCl)CCCl)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	104084638	GXHKPILZOLEJQJ-FQDNFZSWSA-N	598.480	1.154	50	40	KDGB	
O=C(CNNC(=O)c1ccncc1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CNNC(=O)c3ccncc3)cc2)cc1	4783077	SPENKBJFSOMQMI-UHFFFAOYSA-N	602.633	1.056	50	40	KDGB	
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)Cc2ccccc2)cc1OC	100304690	QBYQQGIGISXERN-RWPZCVJISA-N	540.598	1.909	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1)C=2C(=O)Nc1ccccc1C	3769920	LSFQATVUEHNYLA-JAORQVBISA-N	502.552	1.418	50	40	KDGB	
O=C(CNc1cccc(N2CCCC2=O)c1)N/N=C\C=N\NC(=O)CNc1cccc(N2CCCC2=O)c1	27062640	AARZNXSYGQLQPP-LFVAYITMSA-N	518.578	1.668	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(OC)c1	408924120	ODQKKZUJVWTEJN-IALIPVNLSA-N	501.452	1.917	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c(OC)c1	408926635	YXUKSWWABFXEHN-CHDRTPPGSA-N	513.463	1.639	50	40	KDGB	
O=C(NNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCCC2)c1	103012227	SYHQUANCVZDDQP-UHFFFAOYSA-N	605.739	1.557	50	40	KDGB	
CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4[C@@H]2C(=O)[C@]1(CO)SS3	642881708	PPHPUTPXOFHSOC-WPZIXUAVSA-N	695.870	1.776	50	40	KDGB	
CCOC(=O)COc1ccc(/C=N\NC(=O)C(=O)N/N=C/c2ccc(OCC(=O)OCC)c(OC)c2)cc1OC	97944534	JEYFHXXIRNHFMW-DYCUMYEBSA-N	558.544	1.188	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408689617	SHAXKOFDGVOJFJ-SYQHCUMBSA-N	624.080	1.675	50	40	KDGB	
COc1ccc(CNC(=O)C(=O)N/N=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1	408869254	RSBBAMNCSKYHNO-FDVSRXAVSA-N	505.531	1.926	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2cc(N3CCN(C)CC3)ccc2[N+](=O)[O-])c(OC)c1	408925607	VBRAQZXKKGMHPY-FNYQFALQSA-N	595.613	1.685	50	40	KDGB	
O=C(NNC(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	13130777	BQGKDICEWJYNLO-ZDUSSCGKSA-N	505.940	1.109	50	40	KDGB	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)N[C@H](C(=O)O)[C@@H](C)O	100780157	BGQVNUGSWTULCW-BTIWZZNNSA-N	598.690	1.999	50	40	KDGB	biogenic
Cc1cc(C)cc(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)c1	408871695	ZFQHUVAZFSWTKM-VXYCCBPDSA-N	516.620	1.894	50	40	KDGB	
COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NCc2ccco2)cc1)S(C)(=O)=O	408920413	GTMGALUINFJSKD-VULFUBBASA-N	514.560	1.900	50	40	KDGB	
O=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)NNC(=O)c1ccc(Br)cc1	408665382	DUTCHHMBYXDJDH-ZDUSSCGKSA-N	505.281	1.715	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Cl)[C@@H]3Cl)[C@@H]2C1=O)NNC(=O)c1ccccc1Cl	408684954	KOESSLVNDPFSFI-OZJSDOOGSA-N	502.738	1.110	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)N[C@@H](C)CC)cc(I)c1OCC(=O)N1CCOCC1	409164500	JKBJLMCFNVHJBG-XMTZNVEYSA-N	560.389	1.292	50	40	KDGB	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr	1542984463	XCJORUQHPNZCAO-UHFFFAOYSA-N	579.522	1.194	50	40	KDGB	
CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1	14357753	DTJKLYGQXWJEPN-UHFFFAOYSA-N	505.556	1.770	50	40	KDGB	
COc1ccc([C@H]2C(C#N)=C(S)N([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C(c3ccccc3)=C2C(C)=O)cc1	5536996	NCJDOAWFILBTLX-ILPFDGAHSA-N	524.595	1.560	50	40	KDGB	
C[C@H](NC(=O)CO[C@H]1[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12)C(=O)NNC(=O)c1cc2ccccc2cc1O	104052687	WLNBWJXVACNHHZ-TVCRPCOKSA-N	573.599	1.224	50	40	KDGB	
Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1	6446955	FLBAMXHRDQIPDX-RWPZCVJISA-N	576.574	1.400	50	40	KDGB	
O=C(N/N=C/c1ccco1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	13381990	HUFJXZZTNKUWNV-UYSKRRQASA-N	502.574	1.494	50	40	KDGB	
Cc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1	102416069	ZUANSJLFGLUWJL-UHFFFAOYSA-N	530.628	1.868	50	40	KDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3)o2)cc1	408776709	QNQYIGGVDNHINJ-DICXZTSXSA-N	505.487	1.800	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C/c2ccc(C(=O)OC)cc2)c(OC)c1	408926033	WUALFGYWVYZIED-SHIRAINQSA-N	510.503	1.812	50	40	KDGB	
COC(=O)[C@H]1C(=O)NC(SCC(=O)N2CCOCC2)=C(C#N)[C@@H]1c1ccc(OC)c(Br)c1	409314943	IALLSIVHXWRLEV-ZWKOTPCHSA-N	524.393	1.787	50	40	KDGB	
O=C(N/N=C/c1ccc2c(c1)OCO2)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	100935494	CRKFNUASLXYDNQ-SYOQMXFQSA-N	556.622	1.629	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC	15978318	KKILWUXKYAZOQA-INIZCTEOSA-N	525.605	1.336	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)NNC(=O)c1ccc(Cl)cc1	408683385	MRVXSLPOLFBYOV-DJWYYIDESA-N	591.640	1.422	50	40	KDGB	
COc1ccc(Cl)cc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)S(C)(=O)=O	408834365	YDBAWTVGBXTGHM-ZAHDWXQSSA-N	553.037	1.939	50	40	KDGB	
COC(=O)c1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)cc1	33892195	ZPNLFESFRLWURY-ZMFRSBBQSA-N	501.507	1.736	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccccc1/C=N\NC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1	105420472	NVJGSSJZUFWVMC-HVSSFYNISA-N	536.592	1.646	50	40	KDGB	
COc1ccc(CCNC(=O)C(=O)N/N=C/c2ccc(OCC(=O)N3CCCC3)c(OC)c2)cc1OC	409262039	CDTWSVJONADUPG-LQKURTRISA-N	512.563	1.523	50	40	KDGB	
O=C(N[C@@H](CSSC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O)c1ccc([N+](=O)[O-])cc1	4403619	UVYFOLWELOVJQB-HOTGVXAUSA-N	538.516	1.951	50	40	KDGB	
CCOC(=O)C1=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc([N+](=O)[O-])cc1	1889318	QZKNXBPXYGICJA-ZYNFKGNASA-N	519.495	1.717	50	40	KDGB	
CCc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1)S(C)(=O)=O	28213233	QWXDNZSPFWTAPB-TVYAFPLLSA-N	516.620	1.839	50	40	KDGB	
Cc1ccccc1N1C(=O)c2ccc(C(=O)NNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2C1=O	103012517	UGSIGOJZJYPFLZ-UHFFFAOYSA-N	548.577	1.891	50	40	KDGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)cc(Br)c1O	102472893	QXULBPMEALMZSG-AERZKKPOSA-N	554.412	1.809	50	40	KDGB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Cl)[C@H]2Cl)c1	408690271	UQNYGKDBYGLTOU-SQXHVFGTSA-N	500.291	1.551	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=C[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408951332	TUFFNZQLHVDQNS-AVRDEDQJSA-N	594.675	1.587	50	40	KDGB	
O=C(O)c1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	408787882	ALCWKSQZYZXXJN-OINMWHHXSA-N	556.622	1.599	50	40	KDGB	
C[C@H](OC(=O)OCCOCCOC(=O)O[C@H](C)C(=O)OCCOCCCl)C(=O)OCCOCCCl	100373423	ZKBIOVYPZIOYMM-IYBDPMFKSA-N	551.369	1.684	50	40	KDGB	
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)Cc2ccccc2)cc1	408833612	TVWKEACYAAIASA-JFLMPSFJSA-N	510.572	1.901	50	40	KDGB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(S(N)(=O)=O)ccc3OC)c2)cc1	38140294	VFBXJGRNJLTNAP-UHFFFAOYSA-N	534.572	1.227	50	40	KDGB	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](Cl)[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	118928794	XCJUXWOCLLPHII-GGLKDFFSSA-N	539.065	1.926	50	40	KDGB	in-man
N#CCOc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	253566784	JJWFHKORIGLHRD-GQUZIAHASA-N	567.649	1.803	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)NNC(=O)c1ccccc1Cl	408687445	UWBCHYUJBRQCAF-NKFXAPPTSA-N	591.640	1.422	50	40	KDGB	
[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)NCCSSCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)c1	137658550	ARITXILJMFZEQM-LBPRGKRZSA-N	548.537	1.511	50	40	KDGB	in-vitro
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)N/N=C\c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)c(OC)c1	408957964	WRNMMALZIWBVOD-SMNLHKSPSA-N	572.487	1.937	50	40	KDGB	
COc1ccc(CCNC(=O)CC(=O)N/N=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1OC	58873199	NPBBILAZSSTHRN-SQBGJFPKSA-N	526.590	1.577	50	40	KDGB	
CCn1cc(C(=O)NNS(=O)(=O)c2ccc(NC(C)=O)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21	97950967	ZXQGFJGLXCQPRX-UHFFFAOYSA-N	531.566	1.579	50	40	KDGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)NNC(=O)c1ccc(Br)cc1	408652220	FXINFXXWJMWYAN-CQSZACIVSA-N	537.754	1.600	50	40	KDGB	
CC1=NN(c2ccccc2C)C(=O)/C1=C/NNC(=O)C(=O)NN/C=C1/C(=O)N(c2ccccc2C)N=C1C	8856243	MXQHNZOKBQVXQO-IWGRKNQJSA-N	514.546	1.458	50	40	KDGB	
COc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)cc1	409388295	TXUSTUCUDNMJOJ-RRPNLBNLSA-N	682.591	1.860	50	40	KDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	408775798	JXQXSKHMPQKBIK-VAHWYXDJSA-N	557.610	1.809	50	40	KDGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	408834875	WAXRCFKRSSTIOB-RWPZCVJISA-N	556.597	1.922	50	40	KDGB	
COc1cc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1OCC(N)=O	1780035	INOISMCMRCHNMQ-GHSKZQDZSA-N	528.525	1.417	50	40	KDGB	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	150385207	NAWOJPAQNHVAOM-GMDQVSJLSA-N	642.716	1.646	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)NNC(=O)c1ccc(Br)cc1	408685208	QHKZFJNWUBYXQG-DJWYYIDESA-N	636.091	1.531	50	40	KDGB	
COC(=O)c1ccc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(C(=O)OC)cc2)C=3C(=O)OC(C)C)cc1	97968571	XUEWSHYJHZGAKK-MUIAGPEESA-N	559.600	1.862	50	40	KDGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)NNC(=O)c1ccc(Br)cc1	138919574	KTMMGURNKHFDSG-AWEZNQCLSA-N	582.205	1.709	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCCOC(C)C)cc(Br)c1OCC(=O)N1CCOCC1	409169309	PIMIMLNHVVDGAP-VULFUBBASA-N	557.442	1.467	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccco2)c1	409377206	GUECFPBOFUMSQH-UXHICEINSA-N	526.454	1.594	50	40	KDGB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccccc3[N+](=O)[O-])C2=O)SC1=S)NNC(=O)c1ccccc1[N+](=O)[O-]	196144685	FYWKAUZJESTUNA-FMQUCBEESA-N	732.760	1.438	50	40	KDGB	
Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)c1	408653611	IZPUPUCUJSCTSZ-INIZCTEOSA-N	517.336	1.255	50	40	KDGB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	102998866	LODOUARZVDAGSC-UHFFFAOYSA-N	574.637	1.592	50	40	KDGB	
O=C(NNS(=O)(=O)c1ccc(Br)cc1Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1	2662807	AHGYHEGTAOVEIX-UHFFFAOYSA-N	538.829	1.747	50	40	KDGB	
CC(=O)Nc1ccc(C(=O)N/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408534121	LJHQVBGLJRSXRG-CPHRPENTSA-N	533.282	1.864	50	40	KDGB	
Cc1ccc(C)c(N(CC(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)S(C)(=O)=O)c1	408875060	CFZNXOUXHXIKQM-QESWDSMOSA-N	516.620	1.894	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c(OC)c1	408924124	ODQKKZUJVWTEJN-JPFQZKOJSA-N	501.452	1.917	50	40	KDGB	
COC(=O)COc1cccc(/C=N/NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1	409024832	ICGAOCRHWQQZMO-SRZZPIQSSA-N	545.355	1.759	50	40	KDGB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	408689082	YDGMUUAFMZEQES-PWTXATHPSA-N	544.196	1.955	50	40	KDGB	
CN1CCN(Cc2c(C(=O)N/N=C/c3cccc(OCc4ccc(Cl)cc4)c3)nnn2-c2nonc2N)CC1	97966602	RTQTXBYJWCWTMD-CCVNUDIWSA-N	551.011	1.976	50	40	KDGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(=O)NN=C2C(=O)Nc3ccccc32)c(OC)c1	408958000	XAFQZBXVNAPTEN-OAQYLSRUSA-N	507.503	1.738	50	40	KDGB	
CCOc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1	20210609	HYHADIYPOWKGGH-PCLIKHOPSA-N	518.592	1.239	50	40	KDGB	
O=C(NNC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccc([N+](=O)[O-])cc1	409378245	NWXISHIDMRIGDN-WOJBJXKFSA-N	521.438	1.892	50	40	KDGB	
COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1	409389379	YMBBYDMQNROYKT-YADHBBJMSA-N	581.490	1.909	50	40	KDGB	
COC(=O)COc1c(Br)cc(/C=N\NC(=O)CN2CCOCC2)cc1I	103864564	NAIZMFVVKYRAEC-UWVJOHFNSA-N	540.152	1.388	50	40	KDGB	
CCOc1cc(/C=N/NC(=O)C(=O)N[C@@H](C)CC)cc(Br)c1OCC(=O)N1CCOCC1	409263299	MAHXKXAXNPTRNS-XMTZNVEYSA-N	513.389	1.450	50	40	KDGB	
C[C@@H]1[C@@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](CS)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]24OO3	105382353	VEBXNNBRQBCJCK-YQSTWTKBSA-N	572.677	1.913	50	40	KDGB	
COc1cc(Br)cc(/C=N/NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)c1O	409001111	GXWFODTWBZAOHC-AGZVPXSESA-N	595.447	1.932	50	40	KDGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccc2I)c2ccccc21	1257630	RVLPNHCZHRAPLS-MOHJPFBDSA-N	520.283	1.061	50	40	KDGB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/NC(=O)c1cc(Br)ccc1O	9272959	BZCDFFOSOGQMJH-QPJQQBGISA-N	504.345	1.298	50	40	KDGB	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C/c1ccc(/C=N/NC(=O)[C@H]2C(=O)NC[C@@H]2c2ccccc2)cc1	102206178	LURRDNAVDCDTCS-ODIPFWMDSA-N	536.592	1.646	50	40	KDGB	
COC(=O)N[C@H](C(=O)NNC[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC)C(C)(C)C)C(C)(C)C	255986337	LUAXFCAWZAZCNR-FUMNGEBKSA-N	537.658	1.237	50	40	KDGB	
Cc1cc(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)no1	408679755	CYFPIYXUGQXZGO-RDDOUEJNSA-N	533.173	1.631	50	40	KDGB	
O=C(NC[C@H]1CCCO1)C(=O)N/N=C\c1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)o1	408870796	XMDGVWGNVRIRHD-BDZKWNCRSA-N	510.334	1.587	50	40	KDGB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N/N=C/c2ccc(N3CCOCC3)o2)c(OC)c1	408922987	IBKCGEBOKKOVJT-LBWPQLDNSA-N	527.534	1.455	50	40	KDGB	
CCCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21	89953483	JTNMXBNBWRPUIL-UHFFFAOYSA-N	516.356	1.391	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(C)=O	409377973	LCXRNQOGUHFBBD-UIOOFZCWSA-N	697.562	1.759	50	40	KDGB	
C=CCOc1c(Br)cc(Br)cc1C=NNC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	254501977	UKZDOMFASPQIKM-UHFFFAOYSA-N	554.199	1.674	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccc(Br)cc1	408689616	SHAXKOFDGVOJFJ-MQYQWHSLSA-N	624.080	1.675	50	40	KDGB	
COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1OC	97980947	SSPNHIUKNZNEPR-CMDGGOBGSA-N	539.588	1.209	50	40	KDGB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	11024839	WOYUWLHQHNIAGU-UHFFFAOYSA-N	548.643	1.145	50	40	KDGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccc([N+](=O)[O-])c2)cc1CN1CCOCC1	101018270	IRYDNCVTMNSZGV-LGJNPRDNSA-N	548.520	1.412	50	40	KDGB	
COc1ccc(C(=O)N/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cc1	408531845	HHOJBBHIRPXICU-SBUZPKSBSA-N	506.256	1.915	50	40	KDGB	
C[C@H](C(=O)N/N=C/c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1)N(c1ccccc1)S(C)(=O)=O	20060720	QARGHXMKNSYNND-PUWUPPFKSA-N	502.593	1.665	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc(I)cc1	409024543	DGUMVAGSWCKJGV-ZVHZXABRSA-N	600.435	1.445	50	40	KDGB	
O=C(COc1cccc(C(F)(F)F)c1)NNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	32971052	ROYHQVDTYVJLRE-UHFFFAOYSA-N	507.512	1.557	50	40	KDGB	
C(=N\CCC[Si]12OCCN(CCO1)CCO2)\c1ccc(/C=N/CCC[Si]23OCCN(CCO2)CCO3)cc1	231932152	PYCJHQBCWXEWSA-VRQWBOTBSA-N	562.816	1.940	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)cc1	408648017	WNXWLBPJOBNONX-UHFFFAOYSA-N	526.365	1.576	50	40	KDGB	
Cc1cc(NC(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)no1	408685295	LGAAFEFYDMRSCM-ANRWCUABSA-N	533.173	1.633	50	40	KDGB	
COc1ccc(OC)c(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cc(OC)ccc2OC)C=3C#N)c1	2298308	LXLGTGPJMIONQL-CASQEFTMSA-N	502.552	1.896	50	40	KDGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1OC)C=2C(=O)Nc1ccc(OC)cc1	3764659	IJRHBJSTEYBPPC-ZRELAVNMSA-N	548.577	1.127	50	40	KDGB	
COc1ccc(C(=O)/C=C(\O)C(=O)NNC(=O)c2ccc(C(=O)NNC(=O)/C(O)=C/C(=O)c3ccc(OC)cc3)cc2)cc1	102419478	ITIFZBQZNOYLSO-YXHOTNNGSA-N	602.556	1.875	50	40	KDGB	
COC(=O)/C(=N/NC(N)=O)[C@H](C(=O)C(=O)Nc1ccccc1C(=O)OC)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O	104294996	PQRFCHIHLJHGME-VVKILNLLSA-N	612.555	1.842	50	40	KDGB	
COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)NNC(=O)c2ccco2)ccc1OC(C)=O	409381779	NHGPQXHUDHDDIC-RPWUZVMVSA-N	642.526	1.444	50	40	KDGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccc(OCC(=O)NC(C)C)cc2)cc1	39986625	MKNWFOLNWWSCEM-CFRMEGHHSA-N	503.581	1.319	50	40	KDGB	
O=C(COC(=O)CN1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccccc1Cl	408679662	CVOLTURLKDZKPU-FNFFVJSTSA-N	579.629	1.566	50	40	KDGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(N)=O)cc1)c1ccc(I)cc1	409026545	RVWNDZSXKAEIQL-UFFVCSGVSA-N	530.344	1.072	50	40	KDGB