smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cc(Br)cc(Br)c2O)n(C)c1=O	1239329	GFBGVZNLMXSYOX-DENHBWNVSA-N	514.134	0.815	50	40	KCGB	
CC(=O)Nc1nc(NNC(=O)OC(C)(C)C)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1	669685211	DJLXGQHNMXDORU-WVSUBDOOSA-N	565.540	0.960	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OCC(N)=O	101035667	JOKWVFZWLWIVMG-YPXUMCKCSA-N	539.484	0.977	50	40	KCGB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccc(Cl)cc3)CC2=O)cc1OC	138867903	XQNSRTHTHQWXCQ-OAHLLOKOSA-N	518.910	0.855	50	40	KCGB	
CC(=O)OC[C@H]1O[C@@H](n2cc(N(CCCl)CCCl)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5221704	OXFVFFXYEIIKGB-XLIFZOOWSA-N	582.390	0.076	50	40	KCGB	
CCOc1ccc(S(=O)(=O)NCCC(=O)NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	102994586	SBGQIJZBVHCVJO-UHFFFAOYSA-N	571.703	0.792	50	40	KCGB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1C	102998697	RVYOFUDNSNLRSN-UHFFFAOYSA-N	565.674	0.334	50	40	KCGB	
Cc1cc(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)no1	408689087	YDVQGPFWOBRIJT-XOKVJCJLSA-N	519.146	1.243	50	40	KCGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCc3ccncc3)o2)cc1	408820001	ZSSHGCVENVWTND-FDVSRXAVSA-N	520.502	0.873	50	40	KCGB	
CC(=O)NC1=C(O)N=C(Cc2cnc[nH]2)C(=O)NC(C)=C(O)N=C(C(C)C)C(=O)N[C@H](C(N)=O)CSSC1	1560411665	MEHUNBFROYXDPY-HNNXBMFYSA-N	566.666	0.582	50	40	KCGB	
CC(=O)OC[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	97943326	NLFHLQWXGDPOME-DEZPWFOKSA-N	699.453	0.001	50	40	KCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccc(Cl)cc1	139009629	UKZRDHHYTYBUNR-CQSZACIVSA-N	503.855	0.746	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	159793972	NLFHLQWXGDPOME-QHYYTZSSSA-N	699.453	0.001	50	40	KCGB	
Cc1ccccc1-n1nnnc1SCC(=O)NNC(=O)CNS(=O)(=O)c1ccc(Br)cc1	102993863	SQFRNTMEIFZNGT-UHFFFAOYSA-N	540.425	0.951	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](n2nc(CBr)cc2C(N)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5706642	TUKKSPZGHXNSMP-BRFLTPSNSA-N	534.316	0.133	50	40	KCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	2656086	HVHXOWWVIRPJPI-UHFFFAOYSA-N	545.039	0.751	50	40	KCGB	
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]2O)[C@@H](C)Cl)N(C)C1	16696693	UFUVLHLTWXBHGZ-UKPSIGOUSA-N	504.970	0.507	50	40	KCGB	in-vitro
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)no1	408689084	YDVQGPFWOBRIJT-BANCJSOYSA-N	519.146	1.243	50	40	KCGB	
Cn1c(=O)c2[nH]c(CCCSSCCCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O	13284904	SAOAWRNVYMOHRA-UHFFFAOYSA-N	506.614	0.181	50	40	KCGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)c1CN1CCOCC1	2605375	BYEBVBMDLWUAPH-AERZKKPOSA-N	587.189	0.765	50	40	KCGB	
COC(=O)C1=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)c(OC)c1	1835466	AOWXLDRYZMSULN-ACZSVRMNSA-N	507.524	0.939	50	40	KCGB	
COC(=O)/C(=N/NC(N)=O)[C@H](C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O	104297374	VWKGLTNZCPYRFM-JSSAUWTBSA-N	525.434	0.741	50	40	KCGB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)NN=Cc1c(O)nc(=O)[nH]c1O	408940835	DAFFJWTYYLGHEP-MRXNPFEDSA-N	502.509	0.066	50	40	KCGB	
O=C(CCCCC(=O)NN[C@@H]1CC(=O)N(c2ccccc2)C1=O)NN[C@@H]1CC(=O)N(c2ccccc2)C1=O	18180152	BDTQJVLMIUDLPO-WOJBJXKFSA-N	520.546	0.453	50	40	KCGB	
N#Cc1ccc(OCC(=O)NNC(=S)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	102927948	RVDCGWXVGJXMHN-UHFFFAOYSA-N	531.616	0.613	50	40	KCGB	
COC(=O)/C(=N\NC(N)=O)[C@@H](C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O	5724030	VWKGLTNZCPYRFM-IDVDDGSYSA-N	525.434	0.741	50	40	KCGB	
CC(=O)OC[C@H]1O[C@@H](n2ncnc2CI)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5706512	YJLAVQPPWGCQOU-YYESSZKYSA-N	539.279	0.469	50	40	KCGB	
N[C@H](CSSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	5706694	ZZWGDFPODQWICQ-FGYAAKKASA-N	566.658	0.058	50	40	KCGB	
C/C(O)=C(\NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O	1560407499	LSKMEIHLAMWPBS-HJYVXCQOSA-N	944.130	0.731	50	40	KCGB	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2	31158272	PIXYPRXKMCTYQV-RTPSORCZSA-N	529.729	0.567	50	40	KCGB	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@@H](SS[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	150376245	CLMCVBFAPFXQDB-IFJHUVFGSA-N	726.728	0.534	50	40	KCGB	
COc1cc(/C=N\NC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)/C=C1\SC(=O)NC1=O	101025516	OJYMYXMCWFLBBZ-RSKSQFQASA-N	522.499	0.965	50	40	KCGB	
CC(C)(C)OC(=O)NNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN	169722895	YQMBAIIDWOTRMY-UHFFFAOYSA-N	731.878	0.090	50	40	KCGB	in-vitro
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)CC1=O	408661959	WNBIBQOLCSBTET-CQSZACIVSA-N	518.910	0.855	50	40	KCGB	
COC(=O)[C@@H]1O[C@H](OC/C(=N/NC(N)=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=C/C(=N/NC(N)=O)CC[C@]5(C)[C@@H]4C(=O)C[C@@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257348140	BSHBRMVMZSNCQW-HAENRPOASA-N	790.824	0.618	50	40	KCGB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(N)=O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1	104132232	ULGGEFOTBIHECV-PWGGPHMRSA-N	584.582	0.484	50	40	KCGB	
COc1nc(O)c(C(=O)CCl)c(N[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)n1	8652771	YFTQLYLTBPITJQ-BOXKXSMZSA-N	547.901	0.107	50	40	KCGB	
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccccc3Cl)CC2=O)c1	408663501	YKVKPOVZLJDXDA-CQSZACIVSA-N	518.910	0.855	50	40	KCGB	
CCOC(=O)CC[C@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O)C(=O)N[C@H](CCC(=O)OCC)C(=O)NNC(=O)OC(C)(C)C	82185417	SRTAWXPRNULWKA-YTFSRNRJSA-N	680.712	0.854	50	40	KCGB	
NC(=O)Cn1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc32)c(-c2ccccc2)n1	1873574	RIJYBDBSZQRPRK-XKJRVUDJSA-N	552.559	0.908	50	40	KCGB	
O=C(NN[C@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O)C(=O)NN[C@@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O	103783044	VPNMTNDQLXMHMJ-BGYRXZFFSA-N	582.662	0.313	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@@H](Br)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	256109603	OCVWJMGXJXJBCO-CTGXEAEYSA-N	699.453	0.001	50	40	KCGB	
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr	1542984443	DFQMPBUAZLWCKJ-UHFFFAOYSA-N	565.495	0.540	50	40	KCGB	
COc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OCC(=O)N4CCOCC4)c(OC)c2)C=3C#N)ccc1OCC(=O)N1CCOCC1	150388592	USUOKNMCONWVSQ-CFPUELQSSA-N	728.784	0.354	50	40	KCGB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)CC1=O	408661957	WNBIBQOLCSBTET-AWEZNQCLSA-N	518.910	0.855	50	40	KCGB	
CC(=O)O[C@H]1CO[C@H](SS[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4990516	OOZLOVFSBRNJFE-CSHDGZMQSA-N	582.602	0.671	50	40	KCGB	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@H](SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](CC(=O)O)C1	1569999077	VMEGMLXGUKCAMZ-HBICCCGSSA-N	663.171	0.978	50	40	KCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)NNC(=O)c1ccc(Br)cc1	408650001	AEAPGZDYEOLCMM-OAHLLOKOSA-N	503.309	0.947	50	40	KCGB	
Cn1c(=O)c2c(nc(Oc3cccc(/C=N/NC(=O)CSc4nnnn4-c4ccccc4)c3)n2C)n(C)c1=O	100938913	CNUYXLKJBGWYHV-DHRITJCHSA-N	546.573	0.981	50	40	KCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccc(Cl)cc1	139009722	UKZRDHHYTYBUNR-AWEZNQCLSA-N	503.855	0.746	50	40	KCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccc(Br)cc1	408651749	DSRCWVRSIJDGHO-CQSZACIVSA-N	548.306	0.855	50	40	KCGB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccccc2Cl)CC1=O	408650831	CBXIXOPBBHILTA-CYBMUJFWSA-N	518.910	0.855	50	40	KCGB	
OC[C@@H]1O[C@H](n2cnc3c(SSc4ncnc5c4ncn5[C@H]4C[C@@H](O)[C@H](CO)O4)ncnc32)C[C@@H]1O	5028724	NXMAXYGCTAAAKY-WHCZJHEKSA-N	534.580	0.047	50	40	KCGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21)c1cccc(-n2ncnn2)c1	8741387	YDCFIACTTCCNBG-MZJWZYIUSA-N	511.510	0.925	50	40	KCGB	
COc1cc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)cc(Br)c1O	2385181	HMPCQNPGIXIYRO-ODCIPOBUSA-N	522.320	0.305	50	40	KCGB	
CC(=O)O[C@@H]1CO[C@H](SS[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4990515	OOZLOVFSBRNJFE-POGUXHMRSA-N	582.602	0.671	50	40	KCGB	
COc1ccc(/C=N/NC(=O)COCC(=O)N/N=C/c2ccc(OC)c(OC)c2C(=O)O)c(C(=O)O)c1OC	6924687	YEJQZTTXINYXSG-ZZULHHKVSA-N	546.489	0.734	50	40	KCGB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)NN=Cc1c(O)nc(=O)[nH]c1O	408940827	DAFFJWTYYLGHEP-INIZCTEOSA-N	502.509	0.066	50	40	KCGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCc3cccnc3)o2)cc1	408868022	MYCAUNCWWVTLHB-FDVSRXAVSA-N	520.502	0.873	50	40	KCGB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1OC	408650562	BPELQPMZVBVSNJ-OAHLLOKOSA-N	563.361	0.964	50	40	KCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)NNC(=O)c1ccccc1Cl	408653290	DZQUEPRENXFDTB-GFCCVEGCSA-N	503.855	0.746	50	40	KCGB	
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)/C=C/c1ccccc1	70686620	LMJHFDQNYTUWRF-BRVPJLQNSA-N	533.578	0.765	50	40	KCGB	biogenic
COC(=O)C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	5028669	UBQCZQKSGQWZLP-GOSISDBHSA-N	516.463	0.591	50	40	KCGB	
CCOc1ccc(N([C@@H](C)C(=O)NNC2=c3cc(Br)ccc3=NC2=O)S(C)(=O)=O)cc1	20060741	SEFQVTREYGZKSO-LBPRGKRZSA-N	509.382	0.591	50	40	KCGB	
COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)cc([N+](=O)[O-])c1O	39948796	ZLQFDDGAXPHUIW-UBENZQOVSA-N	500.476	0.993	50	40	KCGB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Cl)cc3)CC2=O)cc1OC	138868005	XQNSRTHTHQWXCQ-HNNXBMFYSA-N	518.910	0.855	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](Br)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	256110232	OCVWJMGXJXJBCO-XWSIVCDRSA-N	699.453	0.001	50	40	KCGB	
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCl	150341119	LXBABZXEMUEYRV-QUBDBNATSA-N	725.265	0.558	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	159793700	NLFHLQWXGDPOME-ITNDHTCSSA-N	699.453	0.001	50	40	KCGB	
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)/C=C/c1ccccc1	70686623	LMJHFDQNYTUWRF-FPIRDULISA-N	533.578	0.765	50	40	KCGB	biogenic
O=S1(=O)C[C@H](I)[C@H](S[C@@H]2CS(=O)(=O)C[C@H]2I)C1	100839342	ZFLYYGITKMWGBE-ULAWRXDQSA-N	522.189	0.921	50	40	KCGB	
O=C(NNC(=S)Nc1ccc(F)cc1F)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2	13137483	SLZZLFIRQMPHIO-MLGOLLRUSA-N	514.532	0.878	50	40	KCGB	
COc1ccc2[nH]c(SCC(=O)NNC(=O)C(=O)NNC(=O)CSc3nc4cc(OC)ccc4[nH]3)nc2c1	98043361	FFIIALLPTUCNDH-UHFFFAOYSA-N	558.602	0.636	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Br)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	159793556	NLFHLQWXGDPOME-HZFPLMCHSA-N	699.453	0.001	50	40	KCGB	
C/C(=N/NC(N)=O)[C@@H]1C[C@@](CC[C@]2([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N/NC(N)=O)C2)([N+](=O)[O-])CC[C@@]1(C)O	5731901	DLNNZIJZLJOLPM-NKWZTKOXSA-N	542.594	0.988	50	40	KCGB	
CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]2O)N(C)C1	16696696	UFUVLHLTWXBHGZ-LLZUBRCRSA-N	504.970	0.507	50	40	KCGB	in-vitro
CC(=O)OC[C@H]1O[C@@H](n2cc(CI)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5662843	UHZPRMIWICCRHQ-UHDSXZAQSA-N	539.279	0.469	50	40	KCGB	
Cn1c(=O)c2c(nc(Oc3cccc(/C=N/NC(=O)Cn4nnc(-c5ccc(F)cc5)n4)c3)n2C)n(C)c1=O	68704931	IBUSPMUDBANEQO-RPPGKUMJSA-N	532.496	0.706	50	40	KCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)NNC(=O)c1ccccc1Cl	408653291	DZQUEPRENXFDTB-LBPRGKRZSA-N	503.855	0.746	50	40	KCGB	
COc1ccc(C(=O)NNC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1	103026600	FVVWARDNYFHGCZ-UHFFFAOYSA-N	545.662	0.685	50	40	KCGB	
O=C(COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)NNC(=O)c1ccc([N+](=O)[O-])cc1	32738665	JAAWEDMCEPTKHA-UHFFFAOYSA-N	508.465	0.039	50	40	KCGB	
COc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)ccc1OCC(N)=O	8738776	ZRPUUUGHASRGRA-DHRITJCHSA-N	512.531	0.245	50	40	KCGB	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C[C@@H](O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	67910729	WUTLOXOGFQPKLT-BKYUPXSNSA-N	630.183	0.260	50	40	KCGB	biogenic,in-vitro
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)c1	408650111	AOBPXGLSRIAKNX-OAHLLOKOSA-N	563.361	0.964	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)cc(Br)c1OCC(=O)N1CCOCC1	409163585	UMGKRZWRTBCQLH-YEEYNWEUSA-N	541.399	0.831	50	40	KCGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OCC(N)=O	2393886	HLEXQUXNQFCZRG-JQAMDZJQSA-N	525.457	0.587	50	40	KCGB	
C/C(=N/NC(=O)C(N)=O)[C@H](C[C@H](C(=O)Nc1ccccc1C)/C(C)=N\NC(=O)C(N)=O)C(=O)Nc1ccccc1C	5723178	IINKYIHLRMWCIR-ZXKWDSEGSA-N	564.603	0.458	50	40	KCGB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccncc3)C2=O)SC1=S)NNC(=O)c1ccncc1	150454922	DQVTUHXJJOQKID-ISLYRVAYSA-N	644.742	0.411	50	40	KCGB	
COC(=O)N1C(=O)/C(=N\NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)c2ccccc21	101038302	MNHVQVOQGUTSOD-UUYOSTAYSA-N	528.536	0.816	50	40	KCGB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(=O)N/N=C\c1c(O)nc(O)nc1O	1529546141	DAFFJWTYYLGHEP-FFSIBOBYSA-N	502.509	0.478	50	40	KCGB	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C[C@H](O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	67910726	WUTLOXOGFQPKLT-OHOJESAGSA-N	630.183	0.260	50	40	KCGB	biogenic,in-vitro
CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=NNC(N)=O)c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2	103108873	GVMRPULOFCPYGG-UHFFFAOYSA-N	539.636	0.186	50	40	KCGB	
CC(C)C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN	4983487	NJPMYUDKLUEWPT-BHDDXSALSA-N	529.594	0.228	50	40	KCGB	
N[C@@H](CSSC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	5706691	DVUJPPNUQZDHNF-MUGJNUQGSA-N	534.660	0.647	50	40	KCGB	
COc1cc(/C=N\NC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O	101025510	SQHDBYWVADGYQE-HJJPONFSSA-N	524.515	0.840	50	40	KCGB	
CCOc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC(N)=O)c(OCC)c2)C=3C#N)ccc1OCC(N)=O	101659939	VLJKVSZDYWRBJA-LFYFGYQKSA-N	616.656	0.387	50	40	KCGB	
CSc1nc(N[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(C(=O)CCl)c(=O)n1C	5766325	DPAOFGTZIVPMPJ-ATCHWDNASA-N	577.996	0.419	50	40	KCGB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)no1	408688244	QFVOKODPRFQDNA-VLEAKVRGSA-N	507.135	1.387	50	40	KCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)NNC(=O)c1ccc(Br)cc1	408650521	BEYNCHLWVIJFDU-ZDUSSCGKSA-N	548.306	0.855	50	40	KCGB	
CC1(C)O[C@@H]2[C@H](O[C@@H]3[C@@H]4CO[C@@](SS[C@@]56OC[C@@H](O5)[C@H]5O[C@H]7OC(C)(C)O[C@@H]7[C@@H]5O6)(O4)O[C@@H]23)O1	104066369	LVLFKBPXSNIUSK-DNADNWPCSA-N	522.550	0.972	50	40	KCGB	
O=C(CCCCCNS(=O)(=O)c1ccc2c(c1)OCCO2)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	102998875	WKQSNLPAEXMVNS-UHFFFAOYSA-N	596.684	0.779	50	40	KCGB	
COc1cc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)cc(Br)c1OCC(=O)N1CCOCC1	409267644	WRBLLENDAMMWFH-SWKNLOBNSA-N	527.372	0.441	50	40	KCGB	
CC1(C)O[C@@H]2O[C@@H]3[C@H]4CO[C@](SS[C@]56OC[C@H](O5)[C@H]5O[C@@H]7OC(C)(C)O[C@@H]7[C@@H]5O6)(O4)O[C@H]3[C@H]2O1	104066364	LVLFKBPXSNIUSK-BMKAIOJSSA-N	522.550	0.972	50	40	KCGB	
CC(=O)O[C@@H]1CO[C@@H](SS[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4990517	OOZLOVFSBRNJFE-JTQPAYLFSA-N	582.602	0.671	50	40	KCGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NC[C@@H]3CCCO3)o2)cc1	408884495	UHGGPDRKLVDRJX-PZLUAEMBSA-N	513.507	0.457	50	40	KCGB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(N)=O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1	104132235	ULGGEFOTBIHECV-OYYMLUQUSA-N	584.582	0.484	50	40	KCGB	
CC(=O)OC[C@H]1O[C@@H](n2cc(N(CCCl)CCCl)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5221694	OXFVFFXYEIIKGB-QFCZJPRCSA-N	582.390	0.076	50	40	KCGB	
O=S1(=O)C[C@H](I)[C@@H](S[C@@H]2CS(=O)(=O)C[C@@H]2I)C1	100839343	ZFLYYGITKMWGBE-DKXJUACHSA-N	522.189	0.921	50	40	KCGB	
COC(=O)C1=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)c(OC)c1	1835464	AOWXLDRYZMSULN-BRTRPOTNSA-N	507.524	0.939	50	40	KCGB	
COc1ccc(/C=N\NC(=O)COCC(=O)N/N=C/c2ccc(OC)c(OC)c2C(=O)O)c(C(=O)O)c1OC	100528483	YEJQZTTXINYXSG-GEHPDYRDSA-N	546.489	0.734	50	40	KCGB	
C/C(=N/NC(=O)c1nonc1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	8856279	QQBYATYYLWAQJT-MUXKCCDJSA-N	509.531	0.408	50	40	KCGB	
CCOC(=O)C1=NO[C@@H](Cc2c(/C=N\NC(=O)c3cc(CO)on3)c(OC)c3c(c2OC)OCO3)C1	15085373	VIOZRXFPDJJAPJ-LQQUTNOGSA-N	504.452	0.927	50	40	KCGB	
N[C@H](CSSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	5706693	ZZWGDFPODQWICQ-YRPNKDGESA-N	566.658	0.058	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	79214504	DNCXZNISOVOMCH-MVEZBEOHSA-N	699.453	0.001	50	40	KCGB	biogenic
CN1C(=O)[C@@H]2[C@@H](N=C(Oc3cccc(/C=N/NC(=O)Cn4nnc(-c5ccc(F)cc5)n4)c3)N2C)N(C)C1=O	103611436	YODHXQCBCNMQSG-KXNLGOAMSA-N	534.512	0.528	50	40	KCGB	
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)c1ccccc1	408683586	NBEMTADPRVCFMI-DJWYYIDESA-N	557.195	0.769	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)ccc1O	9450074	VQGOFEGISNVXQN-NSKAYECMSA-N	506.483	0.812	50	40	KCGB	
COC(=O)[C@H]1O[C@H](OC/C(=N/NC(N)=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=C/C(=N/NC(N)=O)CC[C@]5(C)[C@@H]4C(=O)C[C@@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257348142	BSHBRMVMZSNCQW-JMQOUWEGSA-N	790.824	0.618	50	40	KCGB	
CCOC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)OCC)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O)C(=O)NNC(=O)OC(C)(C)C	82185414	SRTAWXPRNULWKA-RJGXRXQPSA-N	680.712	0.854	50	40	KCGB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccccc3Cl)CC2=O)c1	408663499	YKVKPOVZLJDXDA-AWEZNQCLSA-N	518.910	0.855	50	40	KCGB	
COc1cccc(-c2c(C(=O)N/N=C3\C(=O)N(CC(=O)O)c4ccccc43)nnn2-c2nonc2N)c1	13555224	FBPHRSCQOJQPNT-JLPGSUDCSA-N	503.435	0.473	50	40	KCGB	
C/C(=N/NC(=O)C(N)=O)[C@H](C[C@H](C(=O)Nc1ccccc1C)/C(C)=N/NC(=O)C(N)=O)C(=O)Nc1ccccc1C	104288351	IINKYIHLRMWCIR-BZZUBLHESA-N	564.603	0.458	50	40	KCGB	
CCCCCC[C@H](O)[C@@H]1C2=C(C[C@@H]([C@@H](O)[C@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O	263584702	ZJTBTDVZNGBSNG-VYVYIMDMSA-N	518.515	0.697	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC)cc(I)c1OCC(=O)N1CCCC1	409166890	GXSDPUDHSPZANL-UFFVCSGVSA-N	502.309	0.887	50	40	KCGB	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C[C@@H](O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	67910727	WUTLOXOGFQPKLT-YCBQTKSGSA-N	630.183	0.260	50	40	KCGB	biogenic,in-vitro
CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSSC[C@@H](NC1=O)C(=O)N2	3874157	RNCGDQLZIATDOU-PDCGBLAGSA-N	529.729	0.567	50	40	KCGB	in-man
CC(=O)OC[C@H]1O[C@@H](n2nc(CBr)cc2C(N)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5706641	TUKKSPZGHXNSMP-NLEPDTAZSA-N	534.316	0.133	50	40	KCGB	
O=C(COc1ccc(Br)cc1)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	12428950	JUVRGEWKOGRRMC-BDQDNLPRSA-N	511.325	0.157	50	40	KCGB	biogenic
C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)O)NC1=O	1570009229	KDRDDUWNTUSPFR-WBUHPINKSA-N	932.139	0.421	50	40	KCGB	
NC(=O)NN=C1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21	1881673	XUVGIUYQAAQTKT-UHFFFAOYSA-N	535.604	0.130	50	40	KCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)NNC(=O)c1ccc(Br)cc1	408650518	BEYNCHLWVIJFDU-CYBMUJFWSA-N	548.306	0.855	50	40	KCGB	
COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)c1OC(=O)c1ccccc1	97966672	XJHZGTRLHPDRDC-RWPZCVJISA-N	560.575	0.972	50	40	KCGB	
CCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(=O)[C@H]3CCCNC3=O)c3c(c(OC)c2OC)OCO3)C1	35325144	IKDZYALPMKRZRR-QIIQDXFLSA-N	504.496	0.659	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](n2cc(CI)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5662844	UHZPRMIWICCRHQ-BQJWPVKWSA-N	539.279	0.469	50	40	KCGB	
N[C@@H](CSSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	5706695	ZZWGDFPODQWICQ-MUGJNUQGSA-N	566.658	0.058	50	40	KCGB	
CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NNC(=O)c2ccccc2F)cc1[N+](=O)[O-]	13126139	NIASRQIHQXBVLM-UHFFFAOYSA-N	500.486	0.739	50	40	KCGB	
CCOc1ccc(N([C@H](C)C(=O)NNC2=c3cc(Br)ccc3=NC2=O)S(C)(=O)=O)cc1	20060742	SEFQVTREYGZKSO-GFCCVEGCSA-N	509.382	0.591	50	40	KCGB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)cc1OC	408650560	BPELQPMZVBVSNJ-HNNXBMFYSA-N	563.361	0.964	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)ccc1OCC(=O)N1CCOCC1	409009440	FXGHSBDUTNQQIT-CCVNUDIWSA-N	525.562	0.961	50	40	KCGB	
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOC(=O)CCSSCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	150338773	ZQFLLLCTGRIASY-YYQBIWNASA-N	656.783	0.007	50	40	KCGB	in-vitro
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)C[C@H](C)O1	9368897	HJSCPQBMTZQRFV-HOTGVXAUSA-N	524.621	0.810	50	40	KCGB	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Br)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	77284894	NLFHLQWXGDPOME-NDMRNNIMSA-N	699.453	0.001	50	40	KCGB	in-vitro
N[C@H](CSSC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	5706689	DVUJPPNUQZDHNF-YRPNKDGESA-N	534.660	0.647	50	40	KCGB	
CC(=O)OC[C@H]1O[C@@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	150341343	NLFHLQWXGDPOME-PCIRLDFKSA-N	699.453	0.001	50	40	KCGB	
O=c1n(CCI)c(=O)n(CCI)c(=O)n1CCI	6013674	CFDXPBPVFYIRJU-UHFFFAOYSA-N	590.925	0.477	50	40	KCGB	
COc1ccc(CCNC(=O)C(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)cc1OC	409259646	BWGSTUCVCJZKOT-LQKURTRISA-N	528.562	0.759	50	40	KCGB	
COC(=O)C1=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(O)c(OC)c1	1835467	AOWXLDRYZMSULN-RYSHMOLBSA-N	507.524	0.939	50	40	KCGB	
CSc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(C(=O)CCl)c(=O)n1C	5766327	DPAOFGTZIVPMPJ-RDGCENLJSA-N	577.996	0.419	50	40	KCGB	
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSSC[C@@H](NC1=O)C(=O)N2	3874160	RNCGDQLZIATDOU-SHRADXDESA-N	529.729	0.567	50	40	KCGB	in-man
CC(=O)OC[C@@H]1O[C@@H](n2ncnc2CI)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5706515	YJLAVQPPWGCQOU-PYIOCPRISA-N	539.279	0.469	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)cc(Br)c1OCC(=O)N1CCOCC1	409163584	UMGKRZWRTBCQLH-KWJLSGNOSA-N	541.399	0.831	50	40	KCGB	
OC[C@@H]1O[C@H](n2cnc3c(SSc4ncnc5c4ncn5[C@@H]4C[C@@H](O)[C@H](CO)O4)ncnc32)C[C@@H]1O	5028712	NXMAXYGCTAAAKY-ZFSZKFIGSA-N	534.580	0.047	50	40	KCGB	
COc1cc(/C=N\NC(=O)C(=O)N/N=C/c2ccc(OC)c(OCC(=O)O)c2)ccc1OCC(=O)O	35188671	YAAGNARTVLHYIJ-NFXRTZMGSA-N	502.436	0.231	50	40	KCGB	
O=C(COC(=O)CN1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccccc1	408685021	KXFOCDRRSDLUGS-LVEBTZEWSA-N	545.184	0.913	50	40	KCGB	
CCCn1nc(C(=O)NNC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c2ccccc2c1=O	12923489	YQKAXUZISYSTQB-UHFFFAOYSA-N	519.605	0.893	50	40	KCGB	
OC[C@@H]1O[C@H](n2cnc3c(SSc4ncnc5c4ncn5[C@@H]4C[C@H](O)[C@H](CO)O4)ncnc32)C[C@@H]1O	5028688	NXMAXYGCTAAAKY-LHEWDLALSA-N	534.580	0.047	50	40	KCGB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccccc3)C2=O)SC1=S)NNS(=O)(=O)c1ccccc1	150455597	HUJAZJOHKZGWKT-FMQUCBEESA-N	714.876	0.718	50	40	KCGB	
CSc1nc(N[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(C(=O)CCl)c(=O)n1C	5766323	DPAOFGTZIVPMPJ-SORZXXQLSA-N	577.996	0.419	50	40	KCGB	
COc1cc(/C=N\NC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)C[C@H]1SC(=O)NC1=O	101025507	SQHDBYWVADGYQE-YFPMVAJYSA-N	524.515	0.840	50	40	KCGB	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	30690459	UFUVLHLTWXBHGZ-AVENPWRCSA-N	504.970	0.507	50	40	KCGB	in-man
COC(=O)/C(=N\NC(N)=O)[C@H](C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O	5724031	VWKGLTNZCPYRFM-IUDTZFPISA-N	525.434	0.741	50	40	KCGB	
COc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)ccc1OCC(N)=O	101072167	NJHNZAWAEXKSKM-KKMKTNMSSA-N	539.484	0.977	50	40	KCGB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C[C@H](Br)[C@H](Br)C[C@H]3C2=O)no1	408688243	QFVOKODPRFQDNA-DBIOUOCHSA-N	507.135	1.387	50	40	KCGB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1C	102992980	ASWSXZVPXLYEIO-UHFFFAOYSA-N	554.629	0.595	50	40	KCGB	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOC(=O)CCSSCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	2061001086	ZQFLLLCTGRIASY-RDNQGFKOSA-N	656.783	0.007	50	40	KCGB	
COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)ccc1OCC(N)=O	33881690	YGMDOFIJMKUKBH-UTJKBXCSSA-N	512.531	0.244	50	40	KCGB	
COc1ccc(/C=N\NC(=O)COCC(=O)N/N=C\c2ccc(OC)c(OC)c2C(=O)O)c(C(=O)O)c1OC	100528481	YEJQZTTXINYXSG-UMOSFCNPSA-N	546.489	0.734	50	40	KCGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCc3ccccn3)o2)cc1	408783897	OJTVBPWOEMHGIZ-FDVSRXAVSA-N	520.502	0.873	50	40	KCGB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccccc3Cl)CC2=O)cc1OC	408655141	KYDDJXABUPZHJT-AWEZNQCLSA-N	518.910	0.855	50	40	KCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccccc1Cl	139082937	MFFDTSXBKKAQHI-CYBMUJFWSA-N	503.855	0.746	50	40	KCGB	
Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl	103001784	HPIUSMHTIACAEB-UHFFFAOYSA-N	529.406	0.902	50	40	KCGB	
O=C(CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)N[C@H](CO)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	150379633	ALPWSYZRAMJVPY-WUFINQPMSA-N	750.718	0.145	50	40	KCGB	
O=C(CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	150379628	ALPWSYZRAMJVPY-NSOVKSMOSA-N	750.718	0.145	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](Br)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	159793825	NLFHLQWXGDPOME-JQGYJCLESA-N	699.453	0.001	50	40	KCGB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC=O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1	104154772	VMKLHNGKSKWRIF-NGBGGBJLSA-N	569.567	0.562	50	40	KCGB	
N[C@H](CSSC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O	5706690	DVUJPPNUQZDHNF-FGYAAKKASA-N	534.660	0.647	50	40	KCGB	
COc1cccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1	20210001	UENPWADWDILLIN-BUVRLJJBSA-N	504.565	0.849	50	40	KCGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@H]2C1=O)NNC(=O)c1ccccc1	408685023	KXFOCDRRSDLUGS-SYQHCUMBSA-N	545.184	0.913	50	40	KCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)NNC(=O)c1ccc(Br)cc1	408649996	AEAPGZDYEOLCMM-HNNXBMFYSA-N	503.309	0.947	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](N=C=S)[C@@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	33746977	MTFLLKQYSSZQNJ-URDJQSABSA-N	518.501	0.042	50	40	KCGB	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSSC[C@@H](NC1=O)C(=O)N2	3874159	RNCGDQLZIATDOU-OBRKIGFESA-N	529.729	0.567	50	40	KCGB	in-man
COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)CC1=O	408662647	XGUQIAYKLSDOCQ-AWEZNQCLSA-N	533.335	0.955	50	40	KCGB	
C#CCOc1c(I)cc(I)cc1/C=N/NC(=O)Cn1[nH]nnc1=N	408730074	FFLDWECENUMXEU-UBKPWBPPSA-N	551.086	0.457	50	40	KCGB	
NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	102998708	QTXBOZHPEAKRDH-LJQANCHMSA-N	572.065	0.498	50	40	KCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	102994605	WKPMIQRACLZXEK-UHFFFAOYSA-N	541.677	0.654	50	40	KCGB	
O=S1(=O)C[C@H](I)[C@H](S[C@@H]2CS(=O)(=O)C[C@@H]2I)C1	100839345	ZFLYYGITKMWGBE-RULNZFCNSA-N	522.189	0.921	50	40	KCGB	
COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)CC1=O	408662648	XGUQIAYKLSDOCQ-CQSZACIVSA-N	533.335	0.955	50	40	KCGB	
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)NN)[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C(=O)NN)[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1	253388642	PQBITFIHFKWRFS-HOZNIIHWSA-N	865.031	0.145	50	40	KCGB	biogenic,in-vitro
NC(=S)NNC(=O)/C(=C\c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NNC(N)=S)cc1)NC(=O)c1ccccc1	104295540	MVPRQODAEHJIRO-YHARCJFQSA-N	602.702	0.957	50	40	KCGB	
CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN	4983489	NJPMYUDKLUEWPT-YPAWHYETSA-N	529.594	0.228	50	40	KCGB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC=O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1	104154778	VMKLHNGKSKWRIF-STINEFMCSA-N	569.567	0.562	50	40	KCGB	
CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NNC(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)c1	13140123	LLJWKDIFAGABHU-UHFFFAOYSA-N	505.578	0.863	50	40	KCGB	
CS(=O)(=O)N(CC(=O)NNC1=c2cc(Br)ccc2=NC1=O)c1cccc(Br)c1	59857720	VURDOZKUYUTOFP-UHFFFAOYSA-N	530.198	0.567	50	40	KCGB	
Cc1cc(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)no1	408689085	YDVQGPFWOBRIJT-IDNXRVBGSA-N	519.146	1.243	50	40	KCGB	
NC(=S)NNC(=O)/C(=C/c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NNC(N)=S)cc1)NC(=O)c1ccccc1	73390315	MVPRQODAEHJIRO-BMJUYKDLSA-N	602.702	0.957	50	40	KCGB	
CN(CC(=O)NNC(=O)[C@@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	102993789	MYAONAGPLTUHOD-QGZVFWFLSA-N	544.417	0.825	50	40	KCGB	
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)NN)[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C(=O)NN)[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	253388643	PQBITFIHFKWRFS-KYKINJHRSA-N	865.031	0.145	50	40	KCGB	biogenic,in-vitro
CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCOCC1	8452410	CJYXHEWQKPNMTB-MZJWZYIUSA-N	512.519	0.818	50	40	KCGB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)no1	408689086	YDVQGPFWOBRIJT-QJPVEVLHSA-N	519.146	1.243	50	40	KCGB	
CC(=O)OC[C@H]1O[C@@H](N=C=S)[C@@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	33746976	MTFLLKQYSSZQNJ-HBTFYFLESA-N	518.501	0.042	50	40	KCGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCCCOC)o2)cc1	408776979	SUKIMPJDSVRJRJ-WGARJPEWSA-N	501.496	0.314	50	40	KCGB	
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCOC(=O)CCSSCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	150338775	ZQFLLLCTGRIASY-LDNFRZNASA-N	656.783	0.007	50	40	KCGB	in-vitro
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccc(Cl)cc3)CC2=O)c1	408652184	FRLVLYLCCCIZJM-OAHLLOKOSA-N	518.910	0.855	50	40	KCGB	
CCOC(=O)CC[C@@H](NC(=O)[C@@H](CCC(=O)OCC)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O)C(=O)NNC(=O)OC(C)(C)C	82185411	SRTAWXPRNULWKA-DNVJHFABSA-N	680.712	0.854	50	40	KCGB	
O=C(CCCCC(=O)NN[C@@H]1CC(=O)N(c2ccccc2)C1=O)NN[C@H]1CC(=O)N(c2ccccc2)C1=O	100163825	BDTQJVLMIUDLPO-BGYRXZFFSA-N	520.546	0.453	50	40	KCGB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1	97985295	NYCHOLYPWDBBOD-UHFFFAOYSA-N	609.683	0.245	50	40	KCGB	
Cc1nc(-c2nc(C)c(C(=O)NNC(=O)C[n+]3ccccc3)s2)sc1C(=O)NNC(=O)C[n+]1ccccc1	73291833	WUBMNNMZNAUGGW-UHFFFAOYSA-P	552.642	0.381	50	40	KCGB	
COc1cccc(C(=O)NCC(=O)NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	13146523	CUHDVORRQYTJHP-UHFFFAOYSA-N	507.594	0.464	50	40	KCGB	
O=C(NNC(=S)Nc1ccc(F)cc1F)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2	13137484	SLZZLFIRQMPHIO-BLLLJJGKSA-N	514.532	0.878	50	40	KCGB	
COC(=O)[C@@H]1O[C@H](OC/C(=N/NC(N)=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=C/C(=N/NC(N)=O)CC[C@]5(C)[C@@H]4C(=O)C[C@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257348141	BSHBRMVMZSNCQW-IJRPTAJCSA-N	790.824	0.618	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@H](Br)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	79214503	DNCXZNISOVOMCH-RLVSCCTLSA-N	699.453	0.001	50	40	KCGB	biogenic
CC(=O)OC[C@H]1O[C@@H](n2nc(CBr)cc2C(N)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5706643	TUKKSPZGHXNSMP-QLCXLMDBSA-N	534.316	0.133	50	40	KCGB	
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)NN)[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C(=O)NN)[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1	253388641	PQBITFIHFKWRFS-ANGROPGCSA-N	865.031	0.145	50	40	KCGB	biogenic,in-vitro
CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1cc(S(=O)(=O)N(C)CCO)ccc1-2	2293496	JNDANKIQAGNONX-UHFFFAOYSA-N	502.574	0.742	50	40	KCGB	
C/C(=N/NC(N)=O)[C@@H]1C[C@@](CC[C@]2([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N\NC(N)=O)C2)([N+](=O)[O-])CC[C@@]1(C)O	8652222	DLNNZIJZLJOLPM-ZOUKKZNQSA-N	542.594	0.988	50	40	KCGB	
COC(=O)C1=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(O)c(OC)c1	1835465	AOWXLDRYZMSULN-WGKANWEYSA-N	507.524	0.939	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H](Br)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	256109599	OCVWJMGXJXJBCO-BGVULICZSA-N	699.453	0.001	50	40	KCGB	
O=C(CCCC[C]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)CCSSCCC(=O)ON1C(=O)CCC1=O	1560404571	GLMCSSRIHWYODV-QKKBWIMNSA-N	574.727	0.877	50	40	KCGB	
C/C(=N\NC(=O)C(N)=O)[C@H](C[C@H](C(=O)Nc1ccccc1C)/C(C)=N/NC(=O)C(N)=O)C(=O)Nc1ccccc1C	8653323	IINKYIHLRMWCIR-NRFWVUBASA-N	564.603	0.458	50	40	KCGB	
CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1	409023080	HVMHQCJQGKPJGD-OEAKJJBVSA-N	519.536	0.749	50	40	KCGB	
CCOc1cc(/C=N\NC(=O)C(=O)NCCCN2CCOCC2)cc(I)c1O	39935024	RUTAFOLJOKAPOR-MTJSOVHGSA-N	504.325	0.684	50	40	KCGB	
CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)c1csc(N2CCOCC2)n1	23079931	BTVTYTFKDAIDDQ-CQSZACIVSA-N	517.630	0.980	50	40	KCGB	
COc1ccccc1N(CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1)S(C)(=O)=O	408923068	FDELVWZFXPNWEE-BUVRLJJBSA-N	504.565	0.849	50	40	KCGB	
CCOc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OCC(N)=O)c(OCC)c2)C=3C#N)ccc1OCC(N)=O	101659929	VLJKVSZDYWRBJA-AENGHZBNSA-N	616.656	0.387	50	40	KCGB	
Nc1ccc(S(=O)(=O)N[C@@H](CSSC[C@H](NS(=O)(=O)c2ccc(N)cc2)C(=O)O)C(=O)O)cc1	4522548	FIPMCOYOJDSDBZ-HOTGVXAUSA-N	550.662	0.396	50	40	KCGB	
COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)NN)[C@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C(=O)NN)[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1	253388644	PQBITFIHFKWRFS-RCJYQALRSA-N	865.031	0.145	50	40	KCGB	biogenic,in-vitro
CCOc1cc(/C=N/NC(=O)C(=O)NC2CC2)cc(I)c1OCC(=O)N1CCOCC1	409170869	XPQYTJFFUTYERO-SSDVNMTOSA-N	544.346	0.656	50	40	KCGB	
CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CSSC[C@@H](NC1=O)C(=O)N2	3874158	RNCGDQLZIATDOU-PYTCMNEWSA-N	529.729	0.567	50	40	KCGB	in-man
NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	102777632	IMTUWPXJULYQGO-FQEVSTJZSA-N	533.582	0.825	50	40	KCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(OC)cc1OC)C=2C(=O)NCc1ccccc1	3769966	NZFUQPFAWPPILY-ZRELAVNMSA-N	532.578	0.796	50	40	KCGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)cc1Cn1nnc2ccccc21	97966651	LZIGGAVQXIAXNB-CCVNUDIWSA-N	571.606	0.545	50	40	KCGB	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2	31158267	PIXYPRXKMCTYQV-YAZDRDDXSA-N	529.729	0.567	50	40	KCGB	biogenic,in-vitro
N#CC(C#N)=C1c2cc(S(=O)(=O)NCCCO)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)NCCCO)cc2[N+](=O)[O-]	102936406	ONPKPJCTTBUHKW-UHFFFAOYSA-N	592.568	0.654	50	40	KCGB	
CCOC(=O)C1=NO[C@H](Cc2c(/C=N\NC(=O)c3cc(CO)on3)c(OC)c3c(c2OC)OCO3)C1	15085375	VIOZRXFPDJJAPJ-UKOCIGAUSA-N	504.452	0.927	50	40	KCGB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\NC(N)=O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1	104132227	ULGGEFOTBIHECV-IIFYYVLUSA-N	584.582	0.484	50	40	KCGB	
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)c1ccccc1	408683593	NBEMTADPRVCFMI-LHVLRZJLSA-N	557.195	0.769	50	40	KCGB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Br)cc3)CC2=O)c1	408650109	AOBPXGLSRIAKNX-HNNXBMFYSA-N	563.361	0.964	50	40	KCGB	
CN1CCC(=NNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1	20214665	NHWIUOWEGBIBCP-JOCHJYFZSA-N	519.649	0.948	50	40	KCGB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC=O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1	104154780	VMKLHNGKSKWRIF-JFNCVCNJSA-N	569.567	0.562	50	40	KCGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1	102993800	CMQYIUUAPISJRD-UHFFFAOYSA-N	544.417	0.616	50	40	KCGB	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCNC(=O)CCSSCCC(=O)ON1C(=O)CCC1=O	100507103	LWPHUVGDBNUVHA-VTJXTGGHSA-N	575.735	0.713	50	40	KCGB	
COc1ccc(C=NNC(=O)COCC(=O)NN=Cc2ccc(OC)c(OC)c2C(=O)O)c(C(=O)O)c1OC	245380391	YEJQZTTXINYXSG-UHFFFAOYSA-N	546.489	0.734	50	40	KCGB	
COC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	104096639	YHVYCUBGMKGOLJ-SFHVURJKSA-N	516.463	0.591	50	40	KCGB	
NCCCCCC(=O)OC(=O)CCCCCNC(=O)[C@@]1(CCCCC(=O)ON2C(=O)CCC2=O)SC[C@@H]2NC(=O)N[C@@H]21	97972471	MXSZFWFJDAHYNO-HNEHEIDXSA-N	611.718	0.955	50	40	KCGB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC(N)=O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1	104132229	ULGGEFOTBIHECV-DFKLOOAESA-N	584.582	0.484	50	40	KCGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)c(OC)c1	408826356	DDEVCQZBORJOIK-MFKUBSTISA-N	534.591	0.858	50	40	KCGB	
CC(=O)OC[C@H]1O[C@@H](N=C=S)[C@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	37246042	MTFLLKQYSSZQNJ-PZKGUAJMSA-N	518.501	0.042	50	40	KCGB	
COC(=O)/C(=N/NC(N)=O)[C@@H](C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O	104297367	VWKGLTNZCPYRFM-AKYHWIRRSA-N	525.434	0.741	50	40	KCGB	
O=C(CCCCC(=O)NN[C@H]1CC(=O)N(c2ccccc2)C1=O)NN[C@H]1CC(=O)N(c2ccccc2)C1=O	18099142	BDTQJVLMIUDLPO-PMACEKPBSA-N	520.546	0.453	50	40	KCGB	
CN1C(=O)[C@H]2[C@@H](N=C(Oc3cccc(/C=N/NC(=O)Cn4nnc(-c5ccc(F)cc5)n4)c3)N2C)N(C)C1=O	103611434	YODHXQCBCNMQSG-FJECZDHRSA-N	534.512	0.528	50	40	KCGB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)no1	408688245	QFVOKODPRFQDNA-ZNSHCXBVSA-N	507.135	1.387	50	40	KCGB	
O=C(NN[C@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O)C(=O)NN[C@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O	103783049	VPNMTNDQLXMHMJ-PMACEKPBSA-N	582.662	0.313	50	40	KCGB	
CCOC(=O)C1=NO[C@H](Cc2c(/C=N/NC(=O)[C@H]3CCCNC3=O)c3c(c(OC)c2OC)OCO3)C1	35325139	IKDZYALPMKRZRR-MSZPIOQBSA-N	504.496	0.659	50	40	KCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccccc1Cl	139083047	MFFDTSXBKKAQHI-ZDUSSCGKSA-N	503.855	0.746	50	40	KCGB	
N[C@@H](CSSC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	5706696	ZZWGDFPODQWICQ-LWYYNNOASA-N	566.658	0.058	50	40	KCGB	
NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	102998709	QTXBOZHPEAKRDH-IBGZPJMESA-N	572.065	0.498	50	40	KCGB	
Nc1ccc(S(=O)(=O)N[C@H](CSSC[C@@H](NS(=O)(=O)c2ccc(N)cc2)C(=O)O)C(=O)O)cc1	4522552	FIPMCOYOJDSDBZ-HZPDHXFCSA-N	550.662	0.396	50	40	KCGB	
CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2	31158277	PIXYPRXKMCTYQV-RJBILPHGSA-N	529.729	0.567	50	40	KCGB	biogenic,in-vitro
CCOc1ccc(-c2c(C(=O)N/N=C3\C(=O)N(CC(=O)O)c4ccccc43)nnn2-c2nonc2N)cc1	2264159	GRNRVBWVUAPASV-UQQQWYQISA-N	517.462	0.864	50	40	KCGB	
COc1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCc1ccncc1	13128530	GXMZGZIEGBOURG-UHFFFAOYSA-N	508.516	0.880	50	40	KCGB	
C/C(=N\NC(=O)c1nonc1N)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	15218069	QQBYATYYLWAQJT-CCVNUDIWSA-N	509.531	0.408	50	40	KCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)NNC(=O)c1ccc(Br)cc1	408651747	DSRCWVRSIJDGHO-AWEZNQCLSA-N	548.306	0.855	50	40	KCGB	
COc1nc(O)c(C(=O)CCl)c(N[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)n1	8652770	YFTQLYLTBPITJQ-GINSCSNVSA-N	547.901	0.107	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)cc(I)c1O	19866771	RUTAFOLJOKAPOR-CIAFOILYSA-N	504.325	0.684	50	40	KCGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc(Br)c1O	100325947	OQKXDRCPPNGXOL-ODCIPOBUSA-N	522.320	0.305	50	40	KCGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)c2ccccc2I)c2ccccc21	1288027	SUJQQZXPIWYOJI-ULJHMMPZSA-N	505.272	0.373	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)cc(I)c1OCC(=O)N1CCOCC1	409153902	IXTZWUVFMZKKLA-KWJLSGNOSA-N	588.399	0.673	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](n2cc(N(CCCl)CCCl)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5221709	OXFVFFXYEIIKGB-FIRLOTFOSA-N	582.390	0.076	50	40	KCGB	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cn(C[C@@H](O)CNCCCO)c3ccccc23)cc1	28295693	UOAFATVSDHHTMF-SCRDLHCBSA-N	501.609	0.711	50	40	KCGB	
NC(=O)COc1ccc(/C=N/NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	408827465	JSHOAEFHZUEERO-QQNPRBCQSA-N	585.664	0.765	50	40	KCGB	
NC(=O)N/N=C1/C(=O)N(C(=O)c2ccccc2C(=O)N2C(=O)/C(=N/NC(N)=O)c3ccccc32)c2ccccc21	102097550	CDBCIMHNNQMZJZ-CZYCKNNWSA-N	538.480	0.805	50	40	KCGB	
CCOC(=O)C1=NO[C@H](Cc2c(/C=N/NC(=O)[C@@H]3CCCNC3=O)c3c(c(OC)c2OC)OCO3)C1	35325129	IKDZYALPMKRZRR-ZTSOAXGFSA-N	504.496	0.659	50	40	KCGB	
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)NCCOC(=O)CCSSCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	76945060	ZQFLLLCTGRIASY-LYKCQVCGSA-N	656.783	0.007	50	40	KCGB	in-vitro
NOCCOCCOCCOCCNC(=O)CCSSCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	230490847	RKGRSYOVJOSULC-DWDWHFOYSA-N	845.117	0.229	50	40	KCGB	
COCc1cc(C)n(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c(=O)c1C#N	409012602	KRZPMDHNXACQFV-UVHMKAGCSA-N	511.535	0.571	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](SS[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	150376240	CLMCVBFAPFXQDB-ABCNSMRKSA-N	726.728	0.534	50	40	KCGB	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@H](SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](CC(=O)O)C1	1569999080	VMEGMLXGUKCAMZ-UBLJVGIPSA-N	663.171	0.978	50	40	KCGB	
O=C(COC(=O)CN1C(=O)[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccccc1	408685020	KXFOCDRRSDLUGS-CRWXNKLISA-N	545.184	0.913	50	40	KCGB	
O=S1(=O)C[C@H](S[C@@H]2CS(=O)(=O)C[C@@H]2I)[C@H](I)C1	100839341	ZFLYYGITKMWGBE-SOSBWXJGSA-N	522.189	0.921	50	40	KCGB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(CO)=N/NC(=O)CCCCCN1C(=O)C=CC1=O)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1	669678984	OBMJQRLIQQTJLR-JHGQRTKBSA-N	750.758	0.390	50	40	KCGB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cn3ccc(C(F)(F)F)n3)c2)CC1	12910813	DSUIPCINYXCGSS-UHFFFAOYSA-N	502.475	0.216	50	40	KCGB	
CCCCCC[C@H](O)[C@@H]1C2=C(C[C@@H]([C@@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O	100111289	ZJTBTDVZNGBSNG-ULLRLQILSA-N	518.515	0.697	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](n2cc(N(CCCl)CCCl)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5221698	OXFVFFXYEIIKGB-MFPFFRNPSA-N	582.390	0.076	50	40	KCGB	
N[C@@H](CSSC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	5706692	DVUJPPNUQZDHNF-LWYYNNOASA-N	534.660	0.647	50	40	KCGB	
CC(=O)OC[C@H]1O[C@@H](n2cc(CI)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5662841	UHZPRMIWICCRHQ-JSRQGNBESA-N	539.279	0.469	50	40	KCGB	
CC(=O)O[C@H]1CO[C@@H](SS[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4990518	OOZLOVFSBRNJFE-FUSWZUCDSA-N	582.602	0.671	50	40	KCGB	
COC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	5028431	YHVYCUBGMKGOLJ-GOSISDBHSA-N	516.463	0.591	50	40	KCGB	
NC(=O)COc1ccc(/C=N/NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1	408827458	JSHOAEFHZUEERO-MRAZWZEMSA-N	585.664	0.765	50	40	KCGB	
COc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)ccc1OCC(N)=O	9088046	ZSINZQBJEYZKOZ-VULFUBBASA-N	526.558	0.491	50	40	KCGB	
COc1cc(/C=N/NC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)/C=C1\SC(=O)NC1=O	97981088	OJYMYXMCWFLBBZ-XSJYYXOXSA-N	522.499	0.965	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccccc2)ccc1OCC(N)=O	13750602	QPFCRRWXBQKJEH-KBKYJPHKSA-N	521.494	0.838	50	40	KCGB	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cn(C[C@H](O)CNCCCO)c3ccccc23)cc1	28295695	UOAFATVSDHHTMF-VEDIRDOVSA-N	501.609	0.711	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](n2ncnc2CI)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5706513	YJLAVQPPWGCQOU-JVNPIMRCSA-N	539.279	0.469	50	40	KCGB	
Cc1cc(NC(=O)COC(=O)CN2C(=O)[C@H]3C[C@@H](Br)[C@@H](Br)C[C@H]3C2=O)no1	408688242	QFVOKODPRFQDNA-CKIJPRSSSA-N	507.135	1.387	50	40	KCGB	
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CCl	150341142	GRXANEWUMQJHCJ-ORQYLMBXSA-N	643.046	0.014	50	40	KCGB	
NOCCOCCOCCOCCNC(=O)CCSSCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	230290597	RKGRSYOVJOSULC-XNMCCTNNSA-N	845.117	0.229	50	40	KCGB	
O=C(NNC(=S)Nc1ccc(F)cc1F)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2	13137479	SLZZLFIRQMPHIO-LRDDRELGSA-N	514.532	0.878	50	40	KCGB	
COCCCNC(=O)C(=O)N/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1	408611783	WLLOSYWELPSOBU-FSJBWODESA-N	515.361	0.298	50	40	KCGB	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1	409185652	OBDHNRHMGNXBSX-MFKUBSTISA-N	534.591	0.858	50	40	KCGB	
CSc1nc(N[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(C(=O)CCl)c(=O)n1C	5766329	DPAOFGTZIVPMPJ-PIUDJOPYSA-N	577.996	0.419	50	40	KCGB	
COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc([N+](=O)[O-])c1O	39948797	ZLQFDDGAXPHUIW-LAIOCUFKSA-N	500.476	0.993	50	40	KCGB	
COc1cc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)cc(Br)c1OCC(=O)N1CCOCC1	409267639	WRBLLENDAMMWFH-OWLNGIFZSA-N	527.372	0.441	50	40	KCGB	
O=C(CCCC(=O)NNC(=O)NC(=O)C(Cl)(Cl)Cl)NNC(=O)NC(=O)C(Cl)(Cl)Cl	104081921	WOEBPOQILQLMEY-UHFFFAOYSA-N	536.971	0.611	50	40	KCGB	
O=C(CNC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)N[C@H](CO)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	150379636	ALPWSYZRAMJVPY-VSGBNLITSA-N	750.718	0.145	50	40	KCGB	
Nc1ccc(S(=O)(=O)N[C@H](CSSC[C@H](NS(=O)(=O)c2ccc(N)cc2)C(=O)O)C(=O)O)cc1	104347916	FIPMCOYOJDSDBZ-IYBDPMFKSA-N	550.662	0.396	50	40	KCGB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccccc2Cl)CC1=O	408650834	CBXIXOPBBHILTA-ZDUSSCGKSA-N	518.910	0.855	50	40	KCGB	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1cccc(OCC(=O)O)c1	409004220	WZVYKRLTMIJREM-GFHIDASPSA-N	544.561	0.919	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](Br)O[C@@H](COC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	256109607	OCVWJMGXJXJBCO-WVSOBIMOSA-N	699.453	0.001	50	40	KCGB	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H](SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](CC(=O)O)C1	1569999078	VMEGMLXGUKCAMZ-HGTXRNARSA-N	663.171	0.978	50	40	KCGB	
CC[C@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC(=O)[C@H]([C@H](C)CC)NC1=O)C(=O)N2	31158263	PIXYPRXKMCTYQV-QJSAOCQHSA-N	529.729	0.567	50	40	KCGB	biogenic,in-vitro
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCBr	1542984460	UKQSFOOUHQIZJF-UHFFFAOYSA-N	609.548	0.556	50	40	KCGB	
CC1(C)O[C@H]2[C@H]3O[C@@]4(SS[C@@]56OC[C@@H](O5)[C@H]5O[C@H]7OC(C)(C)O[C@@H]7[C@@H]5O6)OC[C@H](O4)[C@H]3O[C@@H]2O1	104066360	LVLFKBPXSNIUSK-ZVBRZIDBSA-N	522.550	0.972	50	40	KCGB	
Cn1cnnc1SCc1c(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)nnn1-c1nonc1N	101336461	KLHGMMPDTWQKCM-UHFFFAOYSA-N	545.343	0.502	50	40	KCGB	
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)/C=C/c1ccccc1	26772038	LMJHFDQNYTUWRF-XKGJUYOWSA-N	533.578	0.765	50	40	KCGB	biogenic
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1	30690453	UFUVLHLTWXBHGZ-JKNURMDQSA-N	504.970	0.507	50	40	KCGB	in-man
CC(=O)OC[C@H]1O[C@@H](n2ncnc2CI)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5706514	YJLAVQPPWGCQOU-FMPTWSOUSA-N	539.279	0.469	50	40	KCGB	
CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN	4983486	NJPMYUDKLUEWPT-BHIFYINESA-N	529.594	0.228	50	40	KCGB	
COc1cccc2c1C(=O)C1=C(C2=O)C(O)=C2C[C@@](O)(/C(CO)=N/NC(=O)CCCCCN3C(=O)C=CC3=O)CC(O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)=C2[C]1O	1560411737	KULUMVFLTSWVJB-BHDJTTLYSA-N	749.750	0.670	50	40	KCGB	
O=C(CNC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	150379632	ALPWSYZRAMJVPY-IZLXSDGUSA-N	750.718	0.145	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)cc(I)c1OCC(=O)N1CCOCC1	409153906	IXTZWUVFMZKKLA-YEEYNWEUSA-N	588.399	0.673	50	40	KCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)NNC(=O)c1ccc(Cl)cc1	138537197	ILGIXLRDIQWZNE-CYBMUJFWSA-N	503.855	0.746	50	40	KCGB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1	100343528	VVHREYRRFNNBCE-UHFFFAOYSA-N	550.659	0.878	50	40	KCGB	
O=C(NN[C@@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O)C(=O)NN[C@@H]1CCc2c1[nH]c(=O)n(C1CCCCC1)c2=O	103783040	VPNMTNDQLXMHMJ-WOJBJXKFSA-N	582.662	0.313	50	40	KCGB	
CC(C)C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN	4983485	NJPMYUDKLUEWPT-FDFHNCONSA-N	529.594	0.228	50	40	KCGB	
CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)c1csc(N2CCOCC2)n1	23079933	BTVTYTFKDAIDDQ-AWEZNQCLSA-N	517.630	0.980	50	40	KCGB	
COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)NNC(=O)c3ccc(Cl)cc3)CC2=O)c1	408652183	FRLVLYLCCCIZJM-HNNXBMFYSA-N	518.910	0.855	50	40	KCGB	
CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)CCCCC(=O)NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	6073833	NKNLFNDASSMYLA-UHFFFAOYSA-N	568.634	0.483	50	40	KCGB	
COC(=O)[C@H]1O[C@H](OC/C(=N/NC(N)=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=C/C(=N/NC(N)=O)CC[C@]5(C)[C@@H]4C(=O)C[C@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	257348143	BSHBRMVMZSNCQW-JNKJJVKLSA-N	790.824	0.618	50	40	KCGB	
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)O)NC1=O	1570009228	KDRDDUWNTUSPFR-HTGMVDFVSA-N	932.139	0.421	50	40	KCGB	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1	409003349	SCHCLOIQIMBXIO-FKDRWTFESA-N	505.484	0.957	50	40	KCGB	
NC(=S)NNC(=O)/C(=C/c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NNC(N)=S)cc1)NC(=O)c1ccccc1	5824194	MVPRQODAEHJIRO-KBNZVFGVSA-N	602.702	0.957	50	40	KCGB	
COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)ccc1OCC(N)=O	33881691	YGMDOFIJMKUKBH-HQDCFKMFSA-N	512.531	0.244	50	40	KCGB	
COCCOCCO[Si](OCCOCCOC)(OCCOCCOC)OCCOCCOC	195767835	AJWLYSOPXUSOQB-UHFFFAOYSA-N	504.646	0.140	50	40	KCGB	
NOCCOCCOCCOCCNC(=O)CCSSCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	230290605	RKGRSYOVJOSULC-ZLWRCJDJSA-N	845.117	0.229	50	40	KCGB	
COc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OCC(=O)N4CCOCC4)c(OC)c2)C=3C#N)ccc1OCC(=O)N1CCOCC1	150388594	USUOKNMCONWVSQ-KDDCWKTLSA-N	728.784	0.354	50	40	KCGB	
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCCSSCCNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O	4018176	VJSXYMSOIVDFCI-UHFFFAOYSA-N	626.760	0.799	50	40	KCGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)ccc1OCC(N)=O	101093857	BFYLQHLEKOUNRP-HCGXMYGOSA-N	532.568	0.205	50	40	KCGB	
CN(CC(=O)NNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	102993792	MYAONAGPLTUHOD-KRWDZBQOSA-N	544.417	0.825	50	40	KCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)NNC(=O)c1ccccc1	408657913	PYTORXSWKYDZRD-HNNXBMFYSA-N	503.309	0.947	50	40	KCGB	
COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)CC1=O	408654568	KIAGICLEUTXHHI-AWEZNQCLSA-N	563.361	0.964	50	40	KCGB	
CC1(C)O[C@H]2O[C@@H]3[C@@H]4CO[C@@](SS[C@@]56OC[C@@H](O5)[C@H]5O[C@H]7OC(C)(C)O[C@@H]7[C@@H]5O6)(O4)O[C@@H]3[C@H]2O1	104066357	LVLFKBPXSNIUSK-XMQQESOCSA-N	522.550	0.972	50	40	KCGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NC[C@H]3CCCO3)o2)cc1	408884492	UHGGPDRKLVDRJX-MWQSPYHUSA-N	513.507	0.457	50	40	KCGB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/NC=O)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1	104154775	VMKLHNGKSKWRIF-CCVLJAPISA-N	569.567	0.562	50	40	KCGB	
COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)NNC(=O)c3ccccc3Cl)CC2=O)cc1OC	408655142	KYDDJXABUPZHJT-CQSZACIVSA-N	518.910	0.855	50	40	KCGB	
C/C(=N\NC(N)=O)[C@@H]1C[C@@](CC[C@]2([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N/NC(N)=O)C2)([N+](=O)[O-])CC[C@@]1(C)O	104252976	DLNNZIJZLJOLPM-YMSMEJPESA-N	542.594	0.988	50	40	KCGB	
O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)NNC(=O)c1ccccc1	408657914	PYTORXSWKYDZRD-OAHLLOKOSA-N	503.309	0.947	50	40	KCGB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)C[C@@H](C)O1	17247117	HJSCPQBMTZQRFV-IYBDPMFKSA-N	524.621	0.810	50	40	KCGB	
COc1cc(C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1OC	102993784	KFUBAJBVDHSCTL-UHFFFAOYSA-N	528.971	0.564	50	40	KCGB	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H](SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](CC(=O)O)C1	1569999079	VMEGMLXGUKCAMZ-OZHDRKLKSA-N	663.171	0.978	50	40	KCGB	
O=C(CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)NNC(=O)c3cccnc3)C2=O)SC1=S)NNC(=O)c1cccnc1	150454694	AAJBNKVIOHRNRZ-ISLYRVAYSA-N	644.742	0.411	50	40	KCGB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(=O)N/N=C\c1c(O)nc(O)nc1O	1529546152	DAFFJWTYYLGHEP-FQYUROGSSA-N	502.509	0.478	50	40	KCGB	
COc1cc(/C=N/NC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)C[C@H]1SC(=O)NC1=O	97981106	SQHDBYWVADGYQE-SFQCIDFKSA-N	524.515	0.840	50	40	KCGB	
CSc1ccc(C(=O)OCC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-]	103120645	RFEVJWCSUSDFDY-UHFFFAOYSA-N	538.560	0.956	50	40	KCGB	
C/C(O)=C(/NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O	1560407502	LSKMEIHLAMWPBS-ZTANLGDASA-N	944.130	0.731	50	40	KCGB	
CCOC(=O)COc1ccc(Br)cc1/C=N\NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	102132228	RGQCWTDLJGCLQK-NYAPKIOYSA-N	521.328	0.288	50	40	KCGB	
O=C(COC(=O)CN1C(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]2C1=O)NNC(=O)c1ccccc1	408685022	KXFOCDRRSDLUGS-MQYQWHSLSA-N	545.184	0.913	50	40	KCGB	
CN1CCC(=NNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1	20214661	NHWIUOWEGBIBCP-QFIPXVFZSA-N	519.649	0.948	50	40	KCGB	
O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)NNC(=O)c1ccc(Cl)cc1	138537312	ILGIXLRDIQWZNE-ZDUSSCGKSA-N	503.855	0.746	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](n2nc(CBr)cc2C(N)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5706644	TUKKSPZGHXNSMP-CNMWIUBYSA-N	534.316	0.133	50	40	KCGB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)C[C@@H](C)O1	9368898	HJSCPQBMTZQRFV-HZPDHXFCSA-N	524.621	0.810	50	40	KCGB	
CN1C(=O)[C@@H]2[C@H](N=C(Oc3cccc(/C=N/NC(=O)Cn4nnc(-c5ccc(F)cc5)n4)c3)N2C)N(C)C1=O	103611447	YODHXQCBCNMQSG-KWSDTPBRSA-N	534.512	0.528	50	40	KCGB	
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C[C@H](O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O	67910724	WUTLOXOGFQPKLT-LVTDWWHUSA-N	630.183	0.260	50	40	KCGB	biogenic,in-vitro
OC[C@@H]1O[C@H](n2cnc3c(SSc4ncnc5c4ncn5[C@H]4C[C@H](O)[C@H](CO)O4)ncnc32)C[C@@H]1O	5028699	NXMAXYGCTAAAKY-LQSBQDLSSA-N	534.580	0.047	50	40	KCGB	
CCOC(=O)CC[C@H](NC(=O)[C@@H](CCC(=O)OCC)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(C)=O)C(=O)NNC(=O)OC(C)(C)C	82185407	SRTAWXPRNULWKA-XPWALMASSA-N	680.712	0.854	50	40	KCGB	
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOC(=O)CCSSCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	76945057	ZQFLLLCTGRIASY-DSEONOSFSA-N	656.783	0.007	50	40	KCGB	in-vitro
CCCCCC[C@H](O)[C@@H]1C2=C(C[C@H]([C@@H](O)[C@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O	28539477	ZJTBTDVZNGBSNG-UWPJGESESA-N	518.515	0.697	50	40	KCGB	
COC(=O)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	8637309	UBQCZQKSGQWZLP-SFHVURJKSA-N	516.463	0.591	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@H](SS[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150376242	CLMCVBFAPFXQDB-KRGVAJCJSA-N	726.728	0.534	50	40	KCGB	
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)c1ccccc1	408683589	NBEMTADPRVCFMI-IHXMYUSMSA-N	557.195	0.769	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@@H](n2cc(CI)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5662842	UHZPRMIWICCRHQ-QUSNUVHPSA-N	539.279	0.469	50	40	KCGB	
CN1C(=O)[C@H]2[C@H](N=C(Oc3cccc(/C=N/NC(=O)Cn4nnc(-c5ccc(F)cc5)n4)c3)N2C)N(C)C1=O	103611440	YODHXQCBCNMQSG-PMXUYOBRSA-N	534.512	0.528	50	40	KCGB	
NOCCOCCOCCOCCNC(=O)CCSSCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	257345223	RKGRSYOVJOSULC-NCXRXOCASA-N	845.117	0.229	50	40	KCGB	
COc1cc(/C=N/NC(=O)Cn2ncn(-c3ccccc3)c2=O)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O	97981107	SQHDBYWVADGYQE-DAFNMPDCSA-N	524.515	0.840	50	40	KCGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1OC	408831816	SFTZINBXJRGLFO-MFKUBSTISA-N	534.591	0.858	50	40	KCGB	
CC(=O)OC[C@@H]1O[C@H](SS[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	150376238	CLMCVBFAPFXQDB-YYASDEJOSA-N	726.728	0.534	50	40	KCGB	
COc1ccc(N(CC(=O)N/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1	20210204	SEPQERCQIWTLCO-BUVRLJJBSA-N	504.565	0.849	50	40	KCGB	
CCCCCC[C@H](O)[C@@H]1C2=C(C[C@H]([C@@H](O)[C@@H]3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(=O)OC2=O	100111296	ZJTBTDVZNGBSNG-LUAZMOGFSA-N	518.515	0.697	50	40	KCGB	
COc1ccc(C(=O)NNC(=O)c2n[nH]c(=O)c3ccccc23)cc1S(=O)(=O)NCc1cccnc1	12524890	ZSPXJKGOURAZEM-UHFFFAOYSA-N	508.516	0.880	50	40	KCGB	
Cc1occc1-c1nnc(SCC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C	13128509	DGBJTPICODALJX-UHFFFAOYSA-N	520.593	0.958	50	40	KCGB	
O=C(CCCC(=O)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	8871556	SNROLSHERNYKNU-UHFFFAOYSA-N	508.407	0.918	50	40	KCGB	
COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)CC1=O	408654570	KIAGICLEUTXHHI-CQSZACIVSA-N	563.361	0.964	50	40	KCGB	
CCOC(=O)COc1ccc(Br)cc1/C=N/NC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	97962905	RGQCWTDLJGCLQK-LIMNOBDPSA-N	521.328	0.288	50	40	KCGB	
NC(=O)COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSC2=NCCS2)c1	9424904	UBURGNRBSVPHHC-QPJQQBGISA-N	502.542	0.197	50	40	KCGB	
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)/C=C/c1ccccc1	26772039	LMJHFDQNYTUWRF-GLNCWQKHSA-N	533.578	0.765	50	40	KCGB	biogenic
CC(=O)OC[C@@H]1O[C@@H](N=C=S)[C@H](N[C@@H]2CC[C@H]([N+](=O)[O-])C[C@@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O	37246043	MTFLLKQYSSZQNJ-KWKPBRMBSA-N	518.501	0.042	50	40	KCGB	
CCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(=O)[C@@H]3CCCNC3=O)c3c(c(OC)c2OC)OCO3)C1	35325134	IKDZYALPMKRZRR-XYLGFCJYSA-N	504.496	0.659	50	40	KCGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(OC)cc1OC)C=2C(=O)NCc1ccccc1	3769964	NZFUQPFAWPPILY-AFHVAHMMSA-N	532.578	0.796	50	40	KCGB	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOC(=O)CCSSCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	2061001085	ZQFLLLCTGRIASY-GXNBUGAJSA-N	656.783	0.007	50	40	KCGB	
O=C(NNC(=S)Nc1ccc(F)cc1F)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2c(c1)OCCO2	13137478	SLZZLFIRQMPHIO-WBMJQRKESA-N	514.532	0.878	50	40	KCGB	
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)c1ccccc1	408683581	NBEMTADPRVCFMI-BXLNKUBBSA-N	557.195	0.769	50	40	KCGB	
N=C(N)NCCC[C@@H](C(=O)CCl)N(C(=O)[C@H](N)Cc1ccccc1)[C@@H](Cc1ccccc1)C(N)=O	1570006798	IKMNOIOQNOBSPU-HKBOAZHASA-N	501.031	0.921	50	40	KCGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc(Br)c1O	53319343	XWYTYKNXSKYVQF-LSFURLLWSA-N	536.347	0.695	50	40	KCGB