smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1Cl	587274846	NWOOJQKHUMKCHC-YUAHOQAQSA-N	483.865	0.835	5	1	JCBF	
Cc1ccc(NC2=c3cc([N+](=O)[O-])ccc3=NC2=O)cc1NC1=c2cc([N+](=O)[O-])ccc2=NC1=O	653909264	QEKQQNUUPAFXDI-UHFFFAOYSA-N	470.401	0.572	5	1	JCBF	
COc1ccc(C(=O)N2C[C@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1	8691369	LXESIHXAHQMYGN-CVDCTZTESA-N	481.465	0.983	5	3	JCBF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3ccc(OC)c(OC)c3oc2c1	2356417799	MSOFPKZBJVHCQU-OOHCVHABSA-N	464.423	0.151	5	1	JCBF	
CC(=O)OC[C@@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	253701753	YMABVCBEZRYCIB-GVRJEKJASA-N	459.433	0.764	5	1	JCBF	
N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	49017044	BRHWBVXFXBEJOE-ZDUSSCGKSA-N	484.516	0.903	5	1	JCBF	
COc1c(O[C@@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c35)OCO4	2356574106	NITSIOGFQVIQLP-KMWDAKQKSA-N	490.373	0.018	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34	2356419249	LICDTJULNIJVSG-FRQRYTLZSA-N	476.390	0.420	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34	2356536692	QHDQQESTGYADJU-UXSCBAGVSA-N	462.363	0.031	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Cl)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273519	DEYSHNWREOZPEL-JEJJNBGPSA-N	454.827	0.221	5	1	JCBF	
Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O	40423893	XBBGODXRKBTABG-UHFFFAOYSA-N	468.488	0.991	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(F)(F)F)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275156	XBZKOIANBZYAGU-KSXIZUIISA-N	488.379	0.587	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587221676	ISDCNLVINORACT-LXIYXOSZSA-N	489.533	0.964	5	1	JCBF	
Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)[nH]c1=O	40423155	MLYKMCLAYHJYNN-UHFFFAOYSA-N	468.488	0.991	5	1	JCBF	
COc1cc(COC(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)c([N+](=O)[O-])cc1OC	26484432	OEGWLNCAGBRGCH-APHBMKBZSA-N	485.377	0.603	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)[C@@H](O)[C@H](O)[C@H]1O	587275056	RMSDNBDTLMKTFC-RNGZQALNSA-N	499.383	0.494	5	1	JCBF	
CCOC(=O)c1c(C(=O)NCCN(CCO)C[C@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12	29561089	OXDLWWUJQICHDL-INIZCTEOSA-N	488.501	0.306	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273439	AFTNOZRJUAOBLE-RNGZQALNSA-N	498.836	0.735	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cncc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275034	QOVDORCBHKZEIU-KSXIZUIISA-N	454.827	0.221	5	1	JCBF	
COc1cc2oc3cc(OC)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(OC)c3c(=O)c2cc1OC	2356626931	PTRBGWJYEOUSLQ-DEWCTDJKSA-N	478.450	0.496	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4CO[C@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34	2356726347	YIRCDICEWSGSQP-TWAQLQNUSA-N	462.363	0.031	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc1c2c34	33832610	UNIJYMVRSKZTJI-HFGFDTQGSA-N	462.363	0.117	5	1	JCBF	biogenic,in-vitro
O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc13)OCO2	2356816870	CQFJVMUOQSTPPK-MBRJNUQKSA-N	489.389	0.507	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274370	KBXINUFSNDGEKG-RNGZQALNSA-N	464.391	0.081	5	1	JCBF	
COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1sccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	48999016	XKXXVUHCTSXYKG-AWEZNQCLSA-N	498.543	0.992	5	1	JCBF	
COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356474939	JHWHNVLJKJBZMV-NGEQTQDRSA-N	471.418	0.422	5	1	JCBF	
C[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(CCN)CCO	82083022	RGJBJBFAPROYEF-CYBMUJFWSA-N	451.505	0.633	5	1	JCBF	
COc1ccc2c(=O)c3c(O)c(O[C@@H]4O[C@H](OC)[C@H](O)[C@H](O)[C@H]4O)c(OC)cc3oc2c1	2356666063	QRYZLXXLQTZATA-CPDPWVEUSA-N	450.396	0.459	5	1	JCBF	
O=C1c2cc3c(c4c2c(cc2ccc(O)cc24)N1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OCO3	2356576397	ZEHWNOZSFDSAQK-OOHCVHABSA-N	457.391	0.119	5	1	JCBF	
COc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1OC	587275167	XNNQMGTZLDWWJR-HBWRTXEVSA-N	479.446	0.190	5	1	JCBF	
COc1cc2c(=O)c3c(OC)c(OC)c(OC)cc3oc2cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356475198	SBPPUWCOLBWYPO-YBVJTHMASA-N	494.449	0.159	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](OC)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34	2356640603	IZSRKHLPSMEAAS-MXSUCFNTSA-N	492.389	0.004	5	1	JCBF	
Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O	40951583	SCEDYORPPBWHRT-UHFFFAOYSA-N	468.488	0.991	5	1	JCBF	
COc1cc2c(=O)c3c(OC)c(OC)c(OC)cc3oc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356475197	SBPPUWCOLBWYPO-NGEQTQDRSA-N	494.449	0.159	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273507	DCMUFQSACDNHPX-RNGZQALNSA-N	464.391	0.081	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]4O)cc4c(=O)oc1c2c34	2356640601	IZSRKHLPSMEAAS-KMWDAKQKSA-N	492.389	0.004	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4CO[C@H](O)[C@@H](O)[C@@H]4O)cc4c(=O)oc1c2c34	2356726346	YIRCDICEWSGSQP-LFTMFQNJSA-N	462.363	0.031	5	1	JCBF	
CC1(C)O[C@@H]2[C@@H](Cn3cc(COc4ccc([N+](=O)[O-])cc4)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	40896651	GVDJNHGWTKFWRR-NXWXRZEISA-N	486.441	0.733	5	1	JCBF	
O=[N+]([O-])c1ccc(OC[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)Oc2ccc([N+](=O)[O-])cc2)cc1	103269564	IRJXJVDKIKUQRC-XUDSTZEESA-N	496.425	0.146	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cncc([N+](=O)[O-])c2[nH]1	587221790	JOVGVXIVJNEVKY-ZOWXZIJZSA-N	490.521	0.359	5	1	JCBF	
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@H](O)[C@H]1OC2=O	72177940	DHUGEISHWKLPHC-IONYDWJHSA-N	477.378	0.572	5	1	JCBF	
CCOC(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1	587273477	BFCLULQJZNENTE-HUTLKBDOSA-N	491.457	0.350	5	1	JCBF	
C[C@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C)[P@](=O)(O)CCC(=O)O	28563713	MGZRNASZQWOYNN-WDEREUQCSA-N	451.394	0.610	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cccc([N+](=O)[O-])c2[nH]1	587224711	QJEJQPKBMSSXFP-AHIWAGSCSA-N	489.533	0.964	5	1	JCBF	
COc1cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc(c1O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)c2c34	2356455588	ZCQGHISGOMVSGJ-PEDPGLLWSA-N	462.363	0.031	5	1	JCBF	
C[C@@H](OC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1	13140414	WPWBMDKIHIRQND-IIAWOOMASA-N	455.489	0.663	5	1	JCBF	
COc1c(O)cc2c(O)c3c(O)c(OC)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3c(O)c2c1O	238735493	HBTFQBUWSSJQSI-SMBYKALDSA-N	480.422	0.745	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Cl)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274748	LGCAIULUUYWGPM-JEJJNBGPSA-N	454.827	0.221	5	1	JCBF	
COc1cc2c(=O)c3c(O)c(OC)c(O)cc3oc2cc1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	2356451152	UQTFZBLIBTWTTE-BKFJSDHZSA-N	450.396	0.581	5	1	JCBF	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(c2nc3c4ccccc4c4ccccc4c3[nH]2)O[C@H]1[C@H](O)[C@H](O)CO	587235026	CGAGAXGNFACICT-MKETVCPZSA-N	481.505	0.383	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccnc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274646	RGKGGJYVWSTZCB-JEJJNBGPSA-N	499.278	0.330	5	1	JCBF	
COc1cc2oc3cc(OC)c([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c3c(=O)c2cc1OC	238781757	PTRBGWJYEOUSLQ-PUOMWBEQSA-N	478.450	0.496	5	1	JCBF	
COc1cc(OC)c2cc3c4c(cc5c(c4c2c1)OCO5)C(=O)N3[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	200814955	KQZAMHNAOGCSKO-OREFEKLXSA-N	485.445	0.499	5	1	JCBF	
Nc1ncnc2c1c1c(SCc3ccc([N+](=O)[O-])cc3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49125970	RRQPBBIUAQIQTM-SGZGXEQCSA-N	485.482	0.769	5	1	JCBF	
O=c1c2ccc3c(=O)n(CCCN4CCOCC4)c(=O)c4ccc(c(=O)n1CCCO)c2c34	1857771287	ASIUPKAMCPLRIO-UHFFFAOYSA-N	451.479	0.170	5	1	JCBF	
Cc1c(F)ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c12	587273586	DTMJWGYZLJZIMP-YUAHOQAQSA-N	451.411	0.620	5	1	JCBF	
CN(C)c1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	28875716	NAQYYVSISXTIOX-SCFUHWHPSA-N	462.488	0.704	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275097	UIUXJPZBPYKLET-KSXIZUIISA-N	454.827	0.221	5	1	JCBF	
CC(=O)N[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O	299829815	SHFAKZMOIMNIRI-LEWJYISDSA-N	494.508	0.452	5	1	JCBF	
COc1cc(O)cc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356475655	LERLUJFIQHXJEK-DJIOSBNXSA-N	471.418	0.196	5	1	JCBF	
O=[N+]([O-])c1ccc(CCNS(=O)(=O)NS(=O)(=O)NCCc2ccc([N+](=O)[O-])cc2)cc1	28017132	NQZMPRRBGKCCGZ-UHFFFAOYSA-N	473.489	0.547	5	1	JCBF	
COc1cc2c(=O)n(CCNC(CO)(CO)CO)c3c4cc5c(cc4ncc3c2cc1OC)OCO5	29044694	ZHQXCIQTXSVKQD-UHFFFAOYSA-N	497.504	0.754	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc(c1O)c2c34	38217217	VNUVSIWYGWCDKI-UKZWKHHHSA-N	462.363	0.117	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cncc([N+](=O)[O-])c2[nH]1	587221785	JOVGVXIVJNEVKY-HUBLWGQQSA-N	490.521	0.359	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	85664578	UNIJYMVRSKZTJI-NNLWLRQWSA-N	462.363	0.117	5	1	JCBF	in-man
N[C@@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	587219903	PVADMYMPAQCKMQ-CBAPKCEASA-N	458.225	0.538	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	15150582	UNIJYMVRSKZTJI-RNOLFCQMSA-N	462.363	0.117	5	1	JCBF	endogenous,in-man
O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc13)OCO2	2356816871	CQFJVMUOQSTPPK-OOHCVHABSA-N	489.389	0.507	5	1	JCBF	
CC(=O)NCCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1cccc([N+](=O)[O-])c1	82136001	KPMTZFDLBPWAPF-UHFFFAOYSA-N	455.475	0.586	5	1	JCBF	
COc1cc2c(cc1O)oc1oc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c(=O)c12	2356431485	RXJNCSKYVKCMEZ-XNIUVOMHSA-N	460.391	0.585	5	1	JCBF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c3c(=O)oc(C)cc3c(OC)c2c1	2356475687	MLIAPYGFYBSVBC-XWKFMXOFSA-N	464.423	0.156	5	1	JCBF	
N[C@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O	587219905	PVADMYMPAQCKMQ-VXNVDRBHSA-N	458.225	0.538	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34	2356419250	LICDTJULNIJVSG-OUKUIAAOSA-N	476.390	0.420	5	1	JCBF	
CCOC(=O)c1c(C(=O)NCCN(CCO)C[C@@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12	29561085	OXDLWWUJQICHDL-MRXNPFEDSA-N	488.501	0.306	5	1	JCBF	
CC(=O)Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	28875808	IVUWPLYIYUCASG-SCFUHWHPSA-N	476.471	0.597	5	1	JCBF	
CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O	29127716	CYLCTVXKZWJDOM-LJQANCHMSA-N	476.467	0.978	5	1	JCBF	
CC(=O)OC[C@@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253701757	YMABVCBEZRYCIB-NPJQDHAYSA-N	459.433	0.764	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(F)c(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275011	PSTZLWICFVUQKS-RNGZQALNSA-N	455.374	0.451	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](OC)[C@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34	2356640600	IZSRKHLPSMEAAS-FWYNKRSVSA-N	492.389	0.004	5	1	JCBF	
COc1ccc(O)c2c(=O)c3c(O)cc(O[C@@H]4C[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(OC)c3oc12	2356737860	WPGQLVFNDMDIEY-VSOUOSAZSA-N	464.423	0.217	5	1	JCBF	
CCOC(=O)CCCC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	377829934	BLDBWYCQWVLITB-UHFFFAOYSA-N	455.404	0.873	5	1	JCBF	
COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38801376	GIDCUQKCIZAUKW-BSTKLLGTSA-N	455.419	0.490	5	1	JCBF	
CCN(CC)[N+](=O)NOc1cc(O[N+](=O)NN2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	377833865	JLVZUEYQJLZUGI-LLVKDONJSA-N	460.404	0.286	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274975	PBRQLRLWQSABSO-JEJJNBGPSA-N	489.272	0.875	5	1	JCBF	
COc1ccc2oc3cc(OC)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(=O)c2c1	238762450	HYAYRSABYPTQLR-PTSOYHJLSA-N	464.423	0.151	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	15150586	UNIJYMVRSKZTJI-LBDAZMRRSA-N	462.363	0.117	5	1	JCBF	endogenous,in-man
COc1cc2c(cc1O)oc1oc3cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c(=O)c12	238772874	RXJNCSKYVKCMEZ-RQMTUJCISA-N	460.391	0.585	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587223820	NTRYNXIZCIKOBU-OZVIIMIRSA-N	490.521	0.359	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275066	SCURJDZMAKWDBS-RNGZQALNSA-N	471.829	0.965	5	1	JCBF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(OC)ccc(OC)c3oc2c1	2356604147	VELLLVVRYUFTRI-FPOUCMBBSA-N	464.423	0.151	5	1	JCBF	
COc1cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc(c1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c2c34	2356455586	ZCQGHISGOMVSGJ-DUURLZPPSA-N	462.363	0.031	5	1	JCBF	
O=C1c2cc3c(c4c2c(cc2c(O)cccc24)N1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OCO3	2356375449	CTRAEQXVVYQKSX-OOHCVHABSA-N	457.391	0.119	5	1	JCBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587273836	VOPCBLXOVRKYAI-PMACEKPBSA-N	498.496	0.254	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274989	PHSUUCBMZJLQPN-SAGLZJIZSA-N	476.490	0.865	5	1	JCBF	
C[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCN(CCN)CCO	82083021	RGJBJBFAPROYEF-ZDUSSCGKSA-N	451.505	0.633	5	1	JCBF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cc1C(=O)NCC(=N)N	139374205	ZZVDZHKEXOGFOA-UHFFFAOYSA-N	469.462	0.781	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(OC(C)C)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274770	LXYWZQIMXLAFTO-ZFORQUDYSA-N	477.474	0.960	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34	2356536695	QHDQQESTGYADJU-ZPWKBBMKSA-N	462.363	0.031	5	1	JCBF	
N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)O	587218021	GCTKYOSILMSQEE-VXNVDRBHSA-N	458.225	0.538	5	1	JCBF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1ccc1c(C(=O)O)cc3c(c12)OCO3	39070537	ANCSRLPSQHIDRM-PUIBNRJISA-N	474.418	0.607	5	1	JCBF	
O=C1N=c2ccc(S(=O)(=O)NCc3cccnc3)cc2=C1NNc1ccccc1[N+](=O)[O-]	200774846	HEQOXNNOGHMARH-UHFFFAOYSA-N	452.452	0.353	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	15150580	UNIJYMVRSKZTJI-JSILAJDPSA-N	462.363	0.117	5	1	JCBF	endogenous,in-man
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccnc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275192	YTXKLORLYGAGMV-JEJJNBGPSA-N	454.827	0.221	5	1	JCBF	
Nc1ncnc2c1c1c(SCc3ccc([N+](=O)[O-])cc3)ncnc1n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49125967	RRQPBBIUAQIQTM-HAYILDEMSA-N	485.482	0.769	5	1	JCBF	
C[N+](C)(C)CCNc1c(NCc2cccc(CNc3c(NCC[N+](C)(C)C)c(=O)c3=O)c2)c(=O)c1=O	103244148	SDLYJVPFMKMKKK-UHFFFAOYSA-P	498.628	0.339	5	1	JCBF	
COc1cc(OC)c2cc3c4c(cc5c(c4c2c1)OCO5)C(=O)N3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356615790	KQZAMHNAOGCSKO-NZIBOHLBSA-N	485.445	0.499	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	85664575	UNIJYMVRSKZTJI-BOGCQLANSA-N	462.363	0.117	5	1	JCBF	in-man
O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)c4ccncc4)c3)cc21	36338517	UCTNZJNATOCSCH-UHFFFAOYSA-N	464.394	0.798	5	1	JCBF	
CC(=O)NCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc([N+](=O)[O-])cc2)n1	82150092	RQLBFJTUPGZHAL-UHFFFAOYSA-N	455.475	0.904	5	1	JCBF	
COc1cc2c(=O)c3c(OC)c(OC)c(OC)cc3oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	137748911	SBPPUWCOLBWYPO-BSTKLLGTSA-N	494.449	0.159	5	1	JCBF	
O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc13)OCO2	238763708	CQFJVMUOQSTPPK-MAEOEUOPSA-N	489.389	0.507	5	1	JCBF	
CCN(CC)[N+](=O)NOc1cc(O[N+](=O)NN2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	377833866	JLVZUEYQJLZUGI-NSHDSACASA-N	460.404	0.286	5	1	JCBF	
COc1ccc2c(=O)c3c(O)c(O[C@@H]4O[C@H](OC)[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc3oc2c1	238769079	QRYZLXXLQTZATA-GCGJSEPQSA-N	450.396	0.459	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34	2356419251	LICDTJULNIJVSG-ZLJYVRPASA-N	476.390	0.420	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274729	KOKUAYVPGBHENS-JEJJNBGPSA-N	472.817	0.360	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)cc4c(=O)oc1c2c34	15150678	UDWUZPSSUIWBKB-JBHQRZPVSA-N	462.363	0.031	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O)c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34	95913629	IAYGIELPGJHKME-IOPSKVIRSA-N	462.363	0.117	5	1	JCBF	biogenic,in-vitro
CN(CC(=O)OCCN(CCN)CCO)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82085607	ABKJOJZHJPZCLQ-UHFFFAOYSA-N	451.505	0.587	5	1	JCBF	
COc1ccc2c(=O)c3c(O)c(O[C@@H]4O[C@H](OC)[C@H](O)[C@@H](O)[C@H]4O)c(OC)cc3oc2c1	2356666060	QRYZLXXLQTZATA-AJGRXUDCSA-N	450.396	0.459	5	1	JCBF	
COc1cc2c(=O)n(CCNC(CO)(CO)CO)c3c4cc5c(cc4nnc3c2cc1OC)OCO5	29044697	FGBHWIZJEJBUHZ-UHFFFAOYSA-N	498.492	0.149	5	1	JCBF	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)O	587218019	GCTKYOSILMSQEE-CBAPKCEASA-N	458.225	0.538	5	1	JCBF	
CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]	40950780	WHWTYOBQLQSPBD-UHFFFAOYSA-N	472.451	0.822	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Br)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273105	DTEHXPWPNBJEEN-RNGZQALNSA-N	498.290	0.935	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4CO[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34	2356726344	YIRCDICEWSGSQP-HFDNWBEVSA-N	462.363	0.031	5	1	JCBF	
CC(=O)NCCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1	82136005	VAQUYKQCLDLEID-OAHLLOKOSA-N	455.475	0.619	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cncc([N+](=O)[O-])c2[nH]1	587221787	JOVGVXIVJNEVKY-JMSVASOKSA-N	490.521	0.359	5	1	JCBF	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)O	587222101	YCYFPRXEPPOMAG-JGVFFNPUSA-N	458.225	0.538	5	1	JCBF	
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@H](O)[C@@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2	238808769	APKFDSVGJQXUKY-ZFFQTLDGSA-N	924.091	0.712	5	1	JCBF	
CN(c1ccsc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	49018614	PMOKEELODQXNRR-ZDUSSCGKSA-N	498.543	0.928	5	1	JCBF	
Nn1c(SCC(=O)c2c(O)on[n+]2-c2ccccc2)nnc(Cc2ccc([N+](=O)[O-])cc2)c1=O	40873850	LUPRNWGPPHQMGN-UHFFFAOYSA-O	482.458	0.796	5	1	JCBF	
Cc1cc2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2cc1[N+](=O)[O-]	587274893	ORNVPEIKENNTBZ-YUAHOQAQSA-N	478.418	0.390	5	1	JCBF	
CC(=O)OC[C@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	28764047	YMABVCBEZRYCIB-OWYFMNJBSA-N	459.433	0.764	5	1	JCBF	
CC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]	40951501	GVNOGXGSXOZVEI-UHFFFAOYSA-N	454.461	0.683	5	1	JCBF	
O=C1N=c2ccc(S(=O)(=O)NCc3ccncc3)cc2=C1NNc1ccccc1[N+](=O)[O-]	200776340	RWPNWIXQQWAFSD-UHFFFAOYSA-N	452.452	0.353	5	1	JCBF	
COc1ccc(O)c2c(=O)c3c(O)cc(O[C@@H]4C[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c3oc12	2356737858	WPGQLVFNDMDIEY-JIASEDMZSA-N	464.423	0.217	5	1	JCBF	
CC[C@H](C)[C@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23	238764008	XHLFIUZOZKSPNL-JMFFDUEGSA-N	455.504	0.722	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273561	IHQRNEAXIJWBSC-RNGZQALNSA-N	498.290	0.935	5	1	JCBF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1	2356722760	PAYHXNIDUQPYRD-FPOUCMBBSA-N	464.423	0.151	5	1	JCBF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3c(OC)c2c1	40918676	MLIAPYGFYBSVBC-FSFQXNNFSA-N	464.423	0.156	5	1	JCBF	
N=C(N)NCCNc1nc(=O)n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc([N+](=O)[O-])cc1	101272172	SWSGLVRGFZXJIT-UHFFFAOYSA-N	456.438	0.444	5	1	JCBF	
CC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	40952279	NKAUREKHJLGHQF-UHFFFAOYSA-N	454.461	0.683	5	1	JCBF	
COc1cc2c(=O)c3c(O)c(OC)c(O)cc3oc2cc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	238782559	UQTFZBLIBTWTTE-KYIDEYHVSA-N	450.396	0.581	5	1	JCBF	
COc1cc2oc3cc(OC)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(OC)c3c(=O)c2cc1OC	2356626932	PTRBGWJYEOUSLQ-PZWURSSLSA-N	478.450	0.496	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587223815	NTRYNXIZCIKOBU-HSMVNMDESA-N	490.521	0.359	5	1	JCBF	
COc1cc2c(cc1O)oc1oc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3c(=O)c12	2356431486	RXJNCSKYVKCMEZ-YAFMOFCGSA-N	460.391	0.585	5	1	JCBF	
COc1cc(OC)c2cc3c4c(cc5c(c4c2c1)OCO5)C(=O)N3[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356615788	KQZAMHNAOGCSKO-FKGMHWBQSA-N	485.445	0.499	5	1	JCBF	
CN(CC(=O)OCCN(CCN)CCO)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82085667	OHHIPXKANUOUQZ-UHFFFAOYSA-N	451.505	0.587	5	1	JCBF	
Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	13734433	YAZXYHMZIMSXGE-UHFFFAOYSA-N	460.472	0.907	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34	238752073	KPDPOBDXMGDJQN-APSUYSJTSA-N	476.390	0.420	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)c(O)cc4c(=O)oc1c2c34	257555735	UNIJYMVRSKZTJI-KUUOFWGXSA-N	462.363	0.117	5	1	JCBF	endogenous,in-man
COc1c(O[C@@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c35)OCO4	2356574108	NITSIOGFQVIQLP-MXSUCFNTSA-N	490.373	0.018	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc1c2c34	95913627	UNIJYMVRSKZTJI-SOTUJYEISA-N	462.363	0.117	5	1	JCBF	biogenic,in-vitro
COc1cc2c(cc1O)oc1oc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c12	2356532300	VVSJHRJAOJYBFU-AKCCXOFMSA-N	476.390	0.291	5	1	JCBF	
COc1ccc(C(=O)N2C[C@@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1	8691370	LXESIHXAHQMYGN-WMZHIEFXSA-N	481.465	0.983	5	3	JCBF	
CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1ccc(=O)[nH]c1=O	29127582	BDMTZGNXGSQARQ-LJQANCHMSA-N	476.467	0.978	5	1	JCBF	
CSc1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1	587274742	LATXBYIJCDDDLE-YUAHOQAQSA-N	465.488	0.895	5	1	JCBF	
COc1cc2c(cc1O)oc1oc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c12	238730733	VVSJHRJAOJYBFU-PQUJRUFESA-N	476.390	0.291	5	1	JCBF	
COc1cc2c(cc1O)oc1oc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c12	2356532303	VVSJHRJAOJYBFU-FPOUCMBBSA-N	476.390	0.291	5	1	JCBF	
CC(=O)O[C@H](C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)C=C(C)C)[C@@H]12)C(C)(C)O	238761484	PGQYVTXXZSIJDM-YQERSSLESA-N	455.504	0.888	5	1	JCBF	
COc1ccc2oc3cc(OC)c(OC)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c(=O)c2c1	2356745153	HYAYRSABYPTQLR-OOHCVHABSA-N	464.423	0.151	5	1	JCBF	
COc1c(O)cc2c(O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3c(O)c2c1O	13366497	HBTFQBUWSSJQSI-OSGWKOOVSA-N	480.422	0.745	5	1	JCBF	biogenic
NC(=O)CNC(=O)[C@@H]1C[C@@]2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1	8691368	PAZXMUBZENDULJ-AVRDEDQJSA-N	451.439	0.974	5	3	JCBF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2SC1	96932767	XVBWNGRLOIWSCT-IUODEOHRSA-N	457.442	0.059	5	1	JCBF	
COc1cc2c(ccc3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c(OC)c32)cc1O	2356647819	HNMHZSRVQJZGPQ-NXOMJONSSA-N	462.451	0.903	5	1	JCBF	
COc1cc2nc(N3CCN(C[C@H](O)Cn4ccnc4[N+](=O)[O-])CC3)nc(N)c2cc1OC	84495810	SGQQJCWEDJUUOL-ZDUSSCGKSA-N	458.479	0.517	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34	238782325	BWZRUCXFULSUGB-GWXMJYEKSA-N	462.363	0.031	5	1	JCBF	
CCCCCCO[C@H](c1ccc([N+](=O)[O-])cc1)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	64503565	PMZHCHCHIGOJAX-DRJBRKBZSA-N	479.486	0.743	5	1	JCBF	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)O	587218020	GCTKYOSILMSQEE-IONNQARKSA-N	458.225	0.538	5	1	JCBF	
N[C@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	587219902	PVADMYMPAQCKMQ-APPZFPTMSA-N	458.225	0.538	5	1	JCBF	
COc1ccc2c(c1)c(=O)c1c(NCCNCCO)ccc3c(=O)n(CCN(C)C)c(=O)n2c31	5581657	PMHHRBRBOOKJQO-UHFFFAOYSA-N	467.526	0.130	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587221680	ISDCNLVINORACT-VFVRVIDISA-N	489.533	0.964	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274863	NZEXDNLLAVYOMJ-RNGZQALNSA-N	455.374	0.451	5	1	JCBF	
CCCCCCO[C@@H](c1ccc([N+](=O)[O-])cc1)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	64503562	PMZHCHCHIGOJAX-BKZNIZDZSA-N	479.486	0.743	5	1	JCBF	
CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1ccc(=O)[nH]c1=O	29127581	BDMTZGNXGSQARQ-IBGZPJMESA-N	476.467	0.978	5	1	JCBF	
CC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1	45505778	CFKFDLPLUKOJIH-UHFFFAOYSA-N	454.461	0.683	5	1	JCBF	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)O	587222103	YCYFPRXEPPOMAG-SFYZADRCSA-N	458.225	0.538	5	1	JCBF	
COc1cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc(c1O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)c2c34	2356455589	ZCQGHISGOMVSGJ-SAPZFXJXSA-N	462.363	0.031	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)cc4c(=O)oc1c2c34	2356826788	HKHTVEPSPCCBCR-YYBHSHRKSA-N	462.363	0.031	5	1	JCBF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1	2356722759	PAYHXNIDUQPYRD-AKCCXOFMSA-N	464.423	0.151	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)cc4c(=O)oc1c2c34	2356826786	HKHTVEPSPCCBCR-JARZFJSTSA-N	462.363	0.031	5	1	JCBF	
C/C=C1\C(=O)O[C@H]2CC[N+]3(C)CC=C(COC(=O)[C@](C)(OC(C)=O)[C@H](C)[C@H]1OC(C)=O)[C@@]23O	238783572	UJFFAMMZKASLBJ-ZRUIKUDWSA-N	466.507	0.770	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(F)(F)F)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274249	HWJBTWBZQQFIAM-JEJJNBGPSA-N	488.379	0.587	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@@H](O)[C@H](O)[C@H]1O	587274341	JIISZFYWRYUNFX-ZFORQUDYSA-N	488.457	0.058	5	1	JCBF	
CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O	29127715	CYLCTVXKZWJDOM-IBGZPJMESA-N	476.467	0.978	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](OC)[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34	238739058	IZSRKHLPSMEAAS-XVIFCBRDSA-N	492.389	0.004	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)c(Cl)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274256	HZQKEPHGVOGBEM-QHRNJGFCSA-N	489.272	0.875	5	1	JCBF	
COc1ccc(O)c2c(=O)c3c(O)cc(O[C@@H]4C[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)c(OC)c3oc12	2356737859	WPGQLVFNDMDIEY-MKEBIYCISA-N	464.423	0.217	5	1	JCBF	
COc1ccc2ccc3oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)cc(O)c4c(=O)c3c2c1	14776382	MNMKDPGRWWQDGI-WFOZPUHHSA-N	470.430	0.992	5	1	JCBF	
CCN(CC)[N+](=O)NOc1cc(ON[N+](=O)N2CCC[C@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	377813102	OUSYUOSJAHDUSO-NSHDSACASA-N	460.404	0.286	5	1	JCBF	
CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC(C)=O)[C@H](Oc3ccc([N+](=O)[O-])cc3)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	238808924	FPUPORSBEXGRKK-LXVWRYCKSA-N	757.651	0.593	5	1	JCBF	
COc1cc(OC)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1	587273491	CCMLLJDJLJBJAZ-HBWRTXEVSA-N	479.446	0.190	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cncc(Br)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273146	FDLQWMCUQVYNRN-KSXIZUIISA-N	499.278	0.330	5	1	JCBF	
CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1	40423995	QCYQKDURYATAFC-UHFFFAOYSA-N	472.451	0.822	5	1	JCBF	
CC(=O)OC[C@@H]1S[C@@H](n2ccnc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	28764042	YMABVCBEZRYCIB-XFIYOXNOSA-N	459.433	0.764	5	1	JCBF	
Cc1cn([C@H]2C[C@H]3O[C@](c4ccc([N+](=O)[O-])cc4)(P(=O)(O)O)OC[C@H]3O2)c(=O)[nH]c1=O	98208185	BODNGCHFOUEZME-VMUDFCTBSA-N	455.316	0.444	5	1	JCBF	in-vitro
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	257555736	UNIJYMVRSKZTJI-XQHHUYNRSA-N	462.363	0.117	5	1	JCBF	endogenous,in-man
O=[N+]([O-])c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	299824893	IMUPHDCUHIMRAE-DSPGLSBSSA-N	453.304	0.130	5	1	JCBF	
CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1nc(O)c2c([N+](=O)[O-])cccc2c1=O	13585506	KVTZOGYCKQFPRN-AAEUAGOBSA-N	475.458	0.999	5	1	JCBF	
CC(=O)OC[C@@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	253701750	YMABVCBEZRYCIB-GCSSGZNBSA-N	459.433	0.764	5	1	JCBF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1ccc1c(C(=O)O)cc3c(c12)OCO3	2356668759	ANCSRLPSQHIDRM-WCDSQHRASA-N	474.418	0.607	5	1	JCBF	
COc1cc2nc(N3CCN(C[C@@H](O)Cn4ccnc4[N+](=O)[O-])CC3)nc(N)c2cc1OC	84495811	SGQQJCWEDJUUOL-CYBMUJFWSA-N	458.479	0.517	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4CO[C@H](O)[C@H](O)[C@@H]4O)cc4c(=O)oc1c2c34	2356726345	YIRCDICEWSGSQP-KIXFQABNSA-N	462.363	0.031	5	1	JCBF	
COc1cc2c(ccc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(OC)c32)cc1O	33831906	HNMHZSRVQJZGPQ-PUIBNRJISA-N	462.451	0.903	5	1	JCBF	biogenic,in-vitro
COc1cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc(c1O)c2c34	238744502	PBBNQHBZSUCLLZ-ZJUJOLHASA-N	476.390	0.420	5	1	JCBF	
CCN(CC)[N+](=O)NOc1cc(ON[N+](=O)N2CCC[C@@H]2CO)c([N+](=O)[O-])cc1[N+](=O)[O-]	377813094	OUSYUOSJAHDUSO-LLVKDONJSA-N	460.404	0.286	5	1	JCBF	
COc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1C	587275055	RKQHMWUJSKDOME-HBWRTXEVSA-N	463.447	0.490	5	1	JCBF	
COc1c(OS(=O)(=O)O)cc2c(=O)oc3c(OC)c(OS(=O)(=O)O)cc4c(=O)oc1c2c34	15150661	SQSVUJRWTMIUGY-UHFFFAOYSA-N	490.376	0.871	5	1	JCBF	biogenic
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2	238808770	APKFDSVGJQXUKY-ZXTIKWASSA-N	924.091	0.712	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587221671	ISDCNLVINORACT-JCGVRSQUSA-N	489.533	0.964	5	1	JCBF	
COc1cc2c(cc1O)oc1oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c(=O)c12	238747549	RXJNCSKYVKCMEZ-VQIXPAPJSA-N	460.391	0.585	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587221678	ISDCNLVINORACT-VBHSOAQHSA-N	489.533	0.964	5	1	JCBF	
O=C(CNC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)OCCOCCN1CCNCC1	82084900	ZPJAEHKFCXOQAJ-UHFFFAOYSA-N	463.516	0.913	5	1	JCBF	
Cn1cc(NC(=O)c2cc(NC(=O)Cn3ccnc3[N+](=O)[O-])cn2C)cc1C(=O)NCCC(=N)N	29415880	RJUGMUXPGLFUEH-UHFFFAOYSA-N	484.477	0.415	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34	238771043	QHDQQESTGYADJU-YCFLMIGYSA-N	462.363	0.031	5	1	JCBF	
C[N+](C)(CCNC(=O)c1nc(Cl)c(N)nc1N)CCNS(=O)(=O)c1ccc(Cl)cc1	73198225	RZMRNTYPPPYLIX-UHFFFAOYSA-O	477.398	0.733	5	1	JCBF	
CC(=O)NCCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2cccc([N+](=O)[O-])c2)n1	82135785	XPMKAAFNCSKYAA-UHFFFAOYSA-N	455.475	0.904	5	1	JCBF	
O=C1N=c2ccc(S(=O)(=O)NCc3ccccn3)cc2=C1NNc1ccccc1[N+](=O)[O-]	200776923	LPKRPQSQPWYGOJ-UHFFFAOYSA-N	452.452	0.353	5	1	JCBF	
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Cn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1	45290247	UKBCNIMCRCSDHP-INIZCTEOSA-N	489.464	0.741	5	1	JCBF	
CC(C)[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)[C@@](O)(C(C)C)[C@H](C)O)[C@@H]12)[C@H](C)O	238787050	JOXYCJBGFZZTJW-VHKAUHCGSA-N	459.536	0.004	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cncc([N+](=O)[O-])c2[nH]1	587221788	JOVGVXIVJNEVKY-XUJVJEKNSA-N	490.521	0.359	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587223818	NTRYNXIZCIKOBU-MKBNYLNASA-N	490.521	0.359	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Cl)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274828	NKJOLJUVYWLIMU-RNGZQALNSA-N	453.839	0.826	5	1	JCBF	
COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(C(N)=O)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O	102779604	VACROMXIMPENFB-AWEZNQCLSA-N	481.377	0.376	5	1	JCBF	
COc1ccc(O)c2c(=O)c3c(O)cc(O[C@@H]4C[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(OC)c3oc12	2356737855	WPGQLVFNDMDIEY-FDWVNPTGSA-N	464.423	0.217	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34	238735638	KPDPOBDXMGDJQN-PDEBMSSPSA-N	476.390	0.420	5	1	JCBF	
COc1cc2c(=O)c3c(O)c(OC)c(O)cc3oc2cc1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	2356451153	UQTFZBLIBTWTTE-RRDJYMEZSA-N	450.396	0.581	5	1	JCBF	
COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356474940	JHWHNVLJKJBZMV-YBVJTHMASA-N	471.418	0.422	5	1	JCBF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c3c(OC)ccc(OC)c3oc2c1	238766776	VELLLVVRYUFTRI-UDEBZQQRSA-N	464.423	0.151	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	15150584	UNIJYMVRSKZTJI-KOHPOINQSA-N	462.363	0.117	5	1	JCBF	endogenous,in-man
COc1cc2oc3cc(OC)c([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(OC)c3c(=O)c2cc1OC	2356626930	PTRBGWJYEOUSLQ-BASHZQIHSA-N	478.450	0.496	5	1	JCBF	
COc1cc(O)cc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238787995	LERLUJFIQHXJEK-BSTKLLGTSA-N	471.418	0.196	5	1	JCBF	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccc(C(N)=O)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O	102779608	VACROMXIMPENFB-CQSZACIVSA-N	481.377	0.376	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)cc(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275113	UVTVBKYSXLEEBY-RNGZQALNSA-N	471.829	0.965	5	1	JCBF	
COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3ccc(OC)c(OC)c3oc2c1	2356417798	MSOFPKZBJVHCQU-MBRJNUQKSA-N	464.423	0.151	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587223822	NTRYNXIZCIKOBU-WQGACYEGSA-N	490.521	0.359	5	1	JCBF	
Cc1cc(F)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1	587275206	ZFXMCKTWQAMXGM-YUAHOQAQSA-N	451.411	0.620	5	1	JCBF	
N[C@@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O	587219904	PVADMYMPAQCKMQ-IONNQARKSA-N	458.225	0.538	5	1	JCBF	
N[C@@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	587222552	ZBGIAXRXRQTHCV-YUMQZZPRSA-N	458.225	0.538	5	1	JCBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587273873	WHMNLLCNJMQMRQ-ROUUACIJSA-N	491.482	0.525	5	1	JCBF	
COc1cc2oc3cc(OC)c([C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c3c(=O)c2cc1OC	2356626933	PTRBGWJYEOUSLQ-WQWIIFOHSA-N	478.450	0.496	5	1	JCBF	
CN(Cc1cnc2nc(N)c([N+](=O)[O-])c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	17025009	XTNUIWMSJAGHGL-ZDUSSCGKSA-N	498.456	0.782	5	1	JCBF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1	196414193	PAYHXNIDUQPYRD-UDEBZQQRSA-N	464.423	0.151	5	1	JCBF	
N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O	49019795	CTKGKGLPEMCBGI-NSHDSACASA-N	484.516	0.903	5	1	JCBF	
COc1cc2oc3c(OC)cccc3c(=O)c2c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OC	2356535131	XTLSJFNRUNZKMK-BNVVKXJLSA-N	464.423	0.151	5	1	JCBF	
C[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(CCN)CCO	82082805	DEWKVFRIANFOKT-ZDUSSCGKSA-N	451.505	0.633	5	1	JCBF	
O=C1c2cc3c(c4c2c(cc2ccc(O)cc24)N1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OCO3	2356576396	ZEHWNOZSFDSAQK-MBRJNUQKSA-N	457.391	0.119	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275116	VFJIVBMQCDOFHV-JEJJNBGPSA-N	489.272	0.875	5	1	JCBF	
COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1	146076195	ONQGUVFIDIYKSA-UHFFFAOYSA-N	468.474	0.313	5	1	JCBF	
Cc1cnc(Cl)c2[nH]c([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)nc12	587274382	KILYLSFWDSTQND-PYOGLGTISA-N	468.854	0.530	5	1	JCBF	
CN(C)CCNc1cc2c(=O)n(CCN(C)C)c(=O)c3ccc4c(=O)n(CCN(C)C)c(=O)c1c4c32	29041110	ZHWPVXLGNFMUTK-UHFFFAOYSA-N	494.596	0.162	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cccc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275139	WEVYADRUTZJXTO-RNGZQALNSA-N	453.839	0.826	5	1	JCBF	
CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1c(=O)cc[nH]c1=O	29127627	RLEFPRNWTGEQMS-LJQANCHMSA-N	476.467	0.978	5	1	JCBF	
COc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1F	587274361	JZEOZRFCIGOSLN-YUAHOQAQSA-N	467.410	0.321	5	1	JCBF	
CC(=O)OC[C@H]1S[C@@H](n2ccnc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	28764044	YMABVCBEZRYCIB-RBGFHDKUSA-N	459.433	0.764	5	1	JCBF	
COc1c(OS(=O)(=O)O)cc2c(=O)oc3c(O)c(OS(=O)(=O)O)cc4c(=O)oc1c2c34	238788161	VGXGYZZMKLDKEF-UHFFFAOYSA-N	476.349	0.568	5	1	JCBF	
COc1cc2c(=O)oc3c(OC)c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc(c1O)c2c34	95910766	PBBNQHBZSUCLLZ-WCXPVFQZSA-N	476.390	0.420	5	1	JCBF	biogenic,in-vitro
COCCOCCOC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	377803826	SMBZXUXYWGALAZ-UHFFFAOYSA-N	459.392	0.413	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O)c(O[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc4c(=O)oc1c2c34	238733697	IAYGIELPGJHKME-IQSQHKKZSA-N	462.363	0.117	5	1	JCBF	
O=C(CNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)OCCOCCN1CCNCC1	82084847	QSRPFPJKCJFEKW-UHFFFAOYSA-N	463.516	0.913	5	1	JCBF	
COc1ccc2ccc3oc4cc(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc(O)c4c(=O)c3c2c1	2356572002	MNMKDPGRWWQDGI-JYCPNYGHSA-N	470.430	0.992	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)c1nc2cccc([N+](=O)[O-])c2[nH]1	587224716	QJEJQPKBMSSXFP-XNJGSVPQSA-N	489.533	0.964	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cnc4ccccc4c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274824	NIWAWLYYMCRJLH-ZFORQUDYSA-N	470.442	0.721	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4cn[nH]c4cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275042	QVEMLTKCDNOVBV-YUAHOQAQSA-N	459.419	0.049	5	1	JCBF	
C[C@@H](OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1	13140412	WPWBMDKIHIRQND-FMKPAKJESA-N	455.489	0.663	5	1	JCBF	
COc1ccc2oc3cc(OC)c(OC)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3c(=O)c2c1	2356745152	HYAYRSABYPTQLR-MBRJNUQKSA-N	464.423	0.151	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)c1nc2cccc([N+](=O)[O-])c2[nH]1	587224714	QJEJQPKBMSSXFP-IGCXYCKISA-N	489.533	0.964	5	1	JCBF	
Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4c4oc(=O)c1c2c34	49802214	FQPJHDXZXSWIBS-KNZSQLMCSA-N	496.424	0.836	5	1	JCBF	
N[C@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O	587222550	ZBGIAXRXRQTHCV-SFYZADRCSA-N	458.225	0.538	5	1	JCBF	
COc1cc(O)cc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356475657	LERLUJFIQHXJEK-MZOOLBHASA-N	471.418	0.196	5	1	JCBF	
Cc1cc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2cc1F	587275133	VZQLZSUHPARGIM-YUAHOQAQSA-N	451.411	0.620	5	1	JCBF	
COc1c(O[C@@H]2O[C@H](OC)[C@H](O)[C@H](O)[C@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c35)OCO4	2356574105	NITSIOGFQVIQLP-FWYNKRSVSA-N	490.373	0.018	5	1	JCBF	
NC(=O)CNC(=O)[C@@H]1C[C@]2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1	13478195	PAZXMUBZENDULJ-PGRDOPGGSA-N	451.439	0.974	5	3	JCBF	
O=C1c2cc3c(c4c2c(cc2c(O)cccc24)N1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OCO3	2356375448	CTRAEQXVVYQKSX-MBRJNUQKSA-N	457.391	0.119	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	85664572	UNIJYMVRSKZTJI-GPDXWWFOSA-N	462.363	0.117	5	1	JCBF	in-man
N[C@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O	587222547	ZBGIAXRXRQTHCV-HTQZYQBOSA-N	458.225	0.538	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275209	ZIDGFSLISXSPEM-KSPMYQCISA-N	481.393	0.010	5	1	JCBF	
COc1cc(O)cc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356475656	LERLUJFIQHXJEK-MSBWEVJISA-N	471.418	0.196	5	1	JCBF	
COc1ccc(O)c2c(=O)c3c(O)cc(O[C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3oc12	70455163	WPGQLVFNDMDIEY-ZOQRCFIZSA-N	464.423	0.217	5	1	JCBF	biogenic,in-vitro
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)c3ccc(OC)c(OC)c3oc2c1	198968971	MSOFPKZBJVHCQU-MAEOEUOPSA-N	464.423	0.151	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273141	FAKWHVLDHMNKCG-JEJJNBGPSA-N	499.278	0.330	5	1	JCBF	
COc1cc2c(=O)c3c(O)c(OC)c(O)cc3oc2cc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	2356451155	UQTFZBLIBTWTTE-SZRFIHFHSA-N	450.396	0.581	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc4c(=O)oc1c2c34	85664570	UNIJYMVRSKZTJI-VYUMAUKNSA-N	462.363	0.117	5	1	JCBF	endogenous,in-man
N[C@@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)N[C@H](CCC(=O)O)C(=O)O	587222549	ZBGIAXRXRQTHCV-JGVFFNPUSA-N	458.225	0.538	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274328	IXGKIEKMUQNSDI-RNGZQALNSA-N	482.381	0.220	5	1	JCBF	
COc1cc(OC)c2cc3c4c(cc5c(c4c2c1)OCO5)C(=O)N3[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356615791	KQZAMHNAOGCSKO-ZEYBVRKWSA-N	485.445	0.499	5	1	JCBF	
CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1c(=O)cc[nH]c1=O	29127626	RLEFPRNWTGEQMS-IBGZPJMESA-N	476.467	0.978	5	1	JCBF	
CC(=O)NCCNC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1	82136004	VAQUYKQCLDLEID-HNNXBMFYSA-N	455.475	0.619	5	1	JCBF	
C[C@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C)[P@](=O)(O)CCC(=O)O	28563711	MGZRNASZQWOYNN-QWRGUYRKSA-N	451.394	0.610	5	1	JCBF	
CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cc(C(=O)O)cc([N+](=O)[O-])c2)O[C@H](CO)[C@H](O)[C@@H]1O	1857562035	MUERTXQUUVQXJH-GQUPQBGVSA-N	462.411	0.283	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Br)ccnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273111	DVLGXIWYRJSIGZ-JEJJNBGPSA-N	499.278	0.330	5	1	JCBF	
CC(=O)OC[C@@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	28764045	YMABVCBEZRYCIB-QRJUGERDSA-N	459.433	0.764	5	1	JCBF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(O)c3c(=O)oc(C)cc3c(OC)c2c1	2356475686	MLIAPYGFYBSVBC-BXYGOQMSSA-N	464.423	0.156	5	1	JCBF	
C[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCN(CCN)CCO	82082806	DEWKVFRIANFOKT-CYBMUJFWSA-N	451.505	0.633	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587273476	BDCSQXRESRBNIJ-KSPMYQCISA-N	481.393	0.010	5	1	JCBF	
CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	45495417	COXGDMPORPRQPS-UHFFFAOYSA-N	472.451	0.822	5	1	JCBF	
COc1c(O[C@@H]2O[C@H](OC)[C@@H](O)[C@H](O)[C@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c35)OCO4	238742861	NITSIOGFQVIQLP-XVIFCBRDSA-N	490.373	0.018	5	1	JCBF	
NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O	28381890	LAZQZZMFAHELHM-FHQWLQQXSA-N	476.486	0.909	5	1	JCBF	
O=C1c2cc3c(c4c2c(cc2c(O)cccc24)N1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO3	238760410	CTRAEQXVVYQKSX-PTSOYHJLSA-N	457.391	0.119	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34	2356536693	QHDQQESTGYADJU-VLPFQVKPSA-N	462.363	0.031	5	1	JCBF	
O=C1NC(=O)c2c1c1c(O)ccc3c1c1c2c2ccccc2n1[C@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	29124005	KXEGFJWWRULGOX-HSYQWOAOSA-N	478.413	0.013	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Cl)cnc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275217	ZYKDWEAEARGGEE-JEJJNBGPSA-N	454.827	0.221	5	1	JCBF	
COc1cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc(c1O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c2c34	2356455587	ZCQGHISGOMVSGJ-KYOSLPNSSA-N	462.363	0.031	5	1	JCBF	
COc1ccc2c(=O)c3c(O)c(O[C@@H]4O[C@H](OC)[C@H](O)[C@H](O)[C@@H]4O)c(OC)cc3oc2c1	2356666069	QRYZLXXLQTZATA-WRJHFWDFSA-N	450.396	0.459	5	1	JCBF	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)O	587218018	GCTKYOSILMSQEE-APPZFPTMSA-N	458.225	0.538	5	1	JCBF	
COc1cc2oc3c(OC)cccc3c(=O)c2c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1OC	2356535132	XTLSJFNRUNZKMK-ZZSFXRQLSA-N	464.423	0.151	5	1	JCBF	
COc1cc2c(cc1O)oc1oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c12	238750406	VVSJHRJAOJYBFU-UDEBZQQRSA-N	476.390	0.291	5	1	JCBF	
N=C(N)NCCn1cc(-c2ccc3ccc4ccc(-c5cn(CCNC(=N)N)nn5)nc4c3n2)nn1	103257649	ONMNQUIFDOJLFC-UHFFFAOYSA-N	484.532	0.266	5	1	JCBF	
COc1ccc2c(=O)c3c(O)c(O[C@@H]4O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)cc3oc2c1	2356666067	QRYZLXXLQTZATA-FJWRRNOESA-N	450.396	0.459	5	1	JCBF	
COc1cc2c(ccc3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c(OC)c32)cc1O	2356647820	HNMHZSRVQJZGPQ-WCDSQHRASA-N	462.451	0.903	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](OC)[C@H](O)[C@H](O)[C@@H]4O)cc4c(=O)oc1c2c34	2356640602	IZSRKHLPSMEAAS-MKHVTQRSSA-N	492.389	0.004	5	1	JCBF	
O=[N+]([O-])c1ccc(CSc2nc(NCCO)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	28875771	LIOBGQAEUPIESD-SCFUHWHPSA-N	478.487	0.043	5	1	JCBF	
COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95909643	JHWHNVLJKJBZMV-AUJACXKFSA-N	471.418	0.422	5	1	JCBF	biogenic,in-vitro
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c1ccc1c(C(=O)O)cc3c(c12)OCO3	2356668758	ANCSRLPSQHIDRM-NXOMJONSSA-N	474.418	0.607	5	1	JCBF	
CC(=O)OC[C@@H]1S[C@H](n2ccnc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	253701760	YMABVCBEZRYCIB-RBZJEDDUSA-N	459.433	0.764	5	1	JCBF	
COc1ccc2ccc3oc4cc(O[C@@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)cc(O)c4c(=O)c3c2c1	2356572003	MNMKDPGRWWQDGI-MZZDIIMOSA-N	470.430	0.992	5	1	JCBF	
COc1c(O[C@@H]2O[C@H](OC)[C@H](O)[C@H](O)[C@@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c35)OCO4	2356574107	NITSIOGFQVIQLP-MKHVTQRSSA-N	490.373	0.018	5	1	JCBF	
COc1cc2c(=O)c3c(O)c(OC)c(O)cc3oc2cc1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	2356451154	UQTFZBLIBTWTTE-SKDANERMSA-N	450.396	0.581	5	1	JCBF	
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc1c2c34	257555734	UNIJYMVRSKZTJI-KSSSMACPSA-N	462.363	0.117	5	1	JCBF	endogenous,in-man
COc1cc(OC)c2cc3c4c(cc5c(c4c2c1)OCO5)C(=O)N3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356615789	KQZAMHNAOGCSKO-KKCWQLIZSA-N	485.445	0.499	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274883	OGKMOBAUQFSBDO-JEJJNBGPSA-N	489.272	0.875	5	1	JCBF	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[N+]4(CC3)C[n+]3c(C)cc(C)c(C(=O)O)c3N4)nc21	1857576860	DLOJWIBQMAMIOG-UHFFFAOYSA-P	481.513	0.747	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)cc4c(=O)oc(c1O)c2c34	95913630	VNUVSIWYGWCDKI-IOPSKVIRSA-N	462.363	0.117	5	1	JCBF	biogenic,in-vitro
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(Br)ncc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274858	UVHWPYCAVJOARP-KSXIZUIISA-N	499.278	0.330	5	1	JCBF	
COc1cc2oc3c(OC)cccc3c(=O)c2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1OC	238732010	XTLSJFNRUNZKMK-MGCIOSQASA-N	464.423	0.151	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc4ncccc4c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275135	WBHAZJROUWMUMU-ZFORQUDYSA-N	470.442	0.721	5	1	JCBF	
COc1cc(O)cc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356475658	LERLUJFIQHXJEK-NGEQTQDRSA-N	471.418	0.196	5	1	JCBF	
O=C1c2cc3c(c4c2c(cc2ccc(O)cc24)N1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO3	95909642	ZEHWNOZSFDSAQK-PTSOYHJLSA-N	457.391	0.119	5	1	JCBF	biogenic,in-vitro
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34	2356826787	HKHTVEPSPCCBCR-NLVAHZLPSA-N	462.363	0.031	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)cc(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274288	IJLRNHOLTOYQFW-RNGZQALNSA-N	455.374	0.451	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34	2356536694	QHDQQESTGYADJU-WNAHUQKUSA-N	462.363	0.031	5	1	JCBF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(=O)c3c(OC)ccc(OC)c3oc2c1	2356604146	VELLLVVRYUFTRI-AKCCXOFMSA-N	464.423	0.151	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3ccc(Br)nc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275025	ZRHXCDWMIPSFME-JEJJNBGPSA-N	499.278	0.330	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc4c(cc3[nH]2)OCCCO4)[C@@H](O)[C@H](O)[C@H]1O	587275148	WRFRHGWVFLCEBG-ZFORQUDYSA-N	491.457	0.334	5	1	JCBF	
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)c1nc2cccc([N+](=O)[O-])c2[nH]1	587224712	QJEJQPKBMSSXFP-DCGLDWPTSA-N	489.533	0.964	5	1	JCBF	
O=[N+]([O-])c1ccc(OCC(COc2ccc([N+](=O)[O-])cc2)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	103269540	VQYNUVSAFOJPNW-MJCUULBUSA-N	496.425	0.146	5	1	JCBF	
COc1cc2c(=O)oc3c(O[C@@H]4O[C@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(OC)cc4c(=O)oc(c1O)c2c34	2356419248	LICDTJULNIJVSG-BPPLOLDHSA-N	476.390	0.420	5	1	JCBF	
COc1cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc(c1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c2c34	140654268	ZCQGHISGOMVSGJ-LAPUEANGSA-N	462.363	0.031	5	1	JCBF	
NCCCNCCCCNCCCNCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1	43073333	JOODTEOCMNYANN-UHFFFAOYSA-N	491.597	0.068	5	1	JCBF	
O=[N+]([O-])c1ccc(OC[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)Oc2ccc([N+](=O)[O-])cc2)cc1	103269566	IRJXJVDKIKUQRC-SQDPYLFBSA-N	496.425	0.146	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3cc(F)c(F)c(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587275108	UPYVACZDKBRPBD-RNGZQALNSA-N	473.364	0.590	5	1	JCBF	
CC(=O)N1C(=O)[C@H](C)[C@H]2[C@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	13471528	LSQKZFCGJPYDOK-QTXLCTLRSA-N	464.500	0.742	5	1	JCBF	
CN(C)CCn1c(=O)c2ccc(NCCN3CCNCC3)c3c(=O)c4ccccc4n(c1=O)c23	101473554	BZNWQVPGRREPMU-UHFFFAOYSA-N	462.554	0.444	5	1	JCBF	
CC(=O)c1ccc2nc([C@H]3O[C@@H](OCCn4c([N+](=O)[O-])cnc4C)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1	587274333	IZNCWPQSFDSLBA-HBWRTXEVSA-N	461.431	0.376	5	1	JCBF	
N[C@H](CC(=O)O)C(=O)N[C@H](CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)O	587222099	YCYFPRXEPPOMAG-HTQZYQBOSA-N	458.225	0.538	5	1	JCBF	
Cc1ncc([N+](=O)[O-])n1CCO[C@@H]1O[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O	587274144	GFAWUDTUWZGEAV-RNGZQALNSA-N	491.354	0.729	5	1	JCBF	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)O	587222105	YCYFPRXEPPOMAG-YUMQZZPRSA-N	458.225	0.538	5	1	JCBF	
CC(C)[C@@]1(O)CC(=O)O[C@H](C)[C@](O)(C(C)C)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23	238763254	WMWVZIISIACSEJ-FFEWMMMCSA-N	455.504	0.578	5	1	JCBF