smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cn([C@@H]2C[C@H](O)[C@@H](CNCc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O	95574670	HJVWITJMTXLGAA-ZNMIVQPWSA-N	376.369	0.191	5	1	GCBF	
C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(N)nc2[nH]1	587265562	FZPFJPPGPCLRHQ-ANLVUFKYSA-N	390.316	0.991	5	1	GCBF	
CN1CCN(CCCn2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)CC1	1772640749	WTRHNKBTUYFNEL-UHFFFAOYSA-N	376.377	0.794	5	1	GCBF	
O=C(c1ccc([N+](=O)[O-])cc1)c1cccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1	27998592	REJKJBPZTFIKPU-SPUZQDLCSA-N	375.333	0.644	5	1	GCBF	
N[C@H](CC[P@](=O)(O)[C@H](O)c1ccc(OCC(=O)O)c([N+](=O)[O-])c1)C(=O)O	1772583526	UFAMDVHATQKVBA-OQPBUACISA-N	392.257	0.122	5	1	GCBF	
COC(=O)C1CCN([C@@H]2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1	95600398	HYJAFNZJEVOLPF-MRXNPFEDSA-N	397.453	0.994	5	3	GCBF	
O=C(CCc1cccc([N+](=O)[O-])c1)N[C@H](Cn1cncn1)CP(=O)(O)O	26175984	WVJAMCPRGBBXNQ-GFCCVEGCSA-N	383.301	0.482	5	1	GCBF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CO[C@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	26831383	NPOINZUONRYRCB-UYYXNEDZSA-O	385.506	0.737	5	1	GCBF	
O=C(O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2ccccc23)[C@@H](O)[C@H](O)[C@H]1O	2356344587	MHBWCULXQBVPQT-MZZPOWALSA-N	388.328	0.217	5	1	GCBF	
O=C(CCc1cccc([N+](=O)[O-])c1)N[C@@H](Cn1cncn1)CP(=O)(O)O	26175990	WVJAMCPRGBBXNQ-LBPRGKRZSA-N	383.301	0.482	5	1	GCBF	
C[C@]1(c2ccc(N)c([N+](=O)[O-])c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206511	PJDIPUCDHWMTHQ-RFUYNDQBSA-N	396.407	0.922	5	1	GCBF	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587224402	ZMRQJALKYQQNSR-PSASIEDQSA-N	379.329	0.295	5	1	GCBF	
O=C(O)C[C@H](NC(=O)C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	29406600	WDAPACYQLDZXRT-LURJTMIESA-N	394.218	0.963	5	1	GCBF	
C/C=C1/CC[C@@](C)(OC(C)=O)C(=O)OC[C@@]2(O)CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23	238738579	BCTFRFZFGWMLHI-WLQRGLDHSA-N	397.424	0.725	5	1	GCBF	
CC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@H](N)C(=O)c1ccccc1	36382793	ULQBUNUMQRVKRD-ROUUACIJSA-N	398.419	0.968	5	1	GCBF	
N=C(N)NCCNc1ccnc2c1ccc1c(NCCNC(=N)N)ccnc12	45353338	QDQVBKYRKINZLA-UHFFFAOYSA-N	380.460	0.573	5	1	GCBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cnc(Cl)[nH]c-2n1	587272226	LNASHBYDAKFWFT-UWVGGRQHSA-N	378.732	0.899	5	1	GCBF	
CN(CCN1CCOCC1)C(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	26986434	SNXLRYLQLHUCQN-UHFFFAOYSA-N	379.373	0.727	5	1	GCBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587273942	WYXXTXWPWBXIOK-RYUDHWBXSA-N	388.296	0.807	5	1	GCBF	
COC(=O)[C@@](O)(CO)[C@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1	14686466	AKJQUGNUJATZNP-FOIQADDNSA-N	385.372	0.597	5	1	GCBF	biogenic,in-vitro
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1	586937381	ZIUKYEJWMZRMKV-UHFFFAOYSA-N	375.366	0.902	5	1	GCBF	
CS(=O)(=O)N[C@H]1CCOC2(CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)C1	1857539563	AJMKCJISZVXDOW-NSHDSACASA-N	387.414	0.891	5	1	GCBF	
CS(=O)(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	103239020	LMGALJYYOWMMIZ-KBPBESRZSA-N	398.441	0.286	5	1	GCBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2c(Cl)ncnc2[nH]1	587272746	PWQMKYDBTZNLQD-UWVGGRQHSA-N	378.732	0.948	5	1	GCBF	
CO[C@H]1[C@H](Oc2cccc3nc4c(C(N)=O)cccc4nc23)O[C@@H](C)[C@H](O)[C@H]1O	1772622395	XAUHKUGXYZFKRM-WZHKTHIMSA-N	399.403	0.742	5	1	GCBF	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc([N+](=O)[O-])c2[nH]1	587219996	MEPYBXHSNXIXKM-CBAPKCEASA-N	379.329	0.295	5	1	GCBF	
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	17175768	GOHXCDJVHOSNJN-DJLDLDEBSA-N	393.385	0.260	5	1	GCBF	
NC(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	587271745	GPMWWLYTGVQTRZ-KBPBESRZSA-N	385.336	0.603	5	1	GCBF	
CN(C)CCn1c(=O)c2ccc(NCCN)c3c(=O)c4ccccc4n(c1=O)c23	3842157	HWBYBFMPIYZHII-UHFFFAOYSA-N	393.447	0.498	5	1	GCBF	
OC[C@H]1O[C@@H](Oc2ccc3ccc4ccc(O)cc4c3c2O)[C@H](O)[C@@H](O)[C@@H]1O	38795957	ISWXHGGEJYPQHJ-LWUBGYQZSA-N	388.372	0.583	5	1	GCBF	
O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)CN1)N1CCSC1	28889115	MAZMJZPWHREVQB-GJZGRUSLSA-N	392.485	0.375	5	1	GCBF	
C=COC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	377830194	PJDNLVOSYDRRRW-UHFFFAOYSA-N	383.297	0.893	5	1	GCBF	
CC(=O)N1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)[C@@H](CN2CC[C@@H](O)C2)C1	26291172	ORHHLDSDCYBOHB-ZWKOTPCHSA-N	390.440	0.263	5	1	GCBF	
CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](CN2CC[C@H](O)C2)C1	26379046	PEQOZYFAQULPER-MSOLQXFVSA-N	390.440	0.263	5	1	GCBF	
COc1cc(S(C)(=O)=O)cc2c(=O)oc3cc(CO)cc(O)c3c(=O)c12	1857579561	NXSANKDFGRWIQS-UHFFFAOYSA-N	378.358	0.916	5	1	GCBF	
COCOc1ccc(Cn2c(=O)n(C)c(=O)c3c2ncn3C)cc1[N+](=O)[O-]	12999148	YSIWODQTFLLYGO-UHFFFAOYSA-N	375.341	0.373	5	1	GCBF	
Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1	103290178	DFYMFHTYDQHATF-UHFFFAOYSA-N	384.443	0.734	5	1	GCBF	
COc1nc(OCCn2c([N+](=O)[O-])cnc2C)nc(OC(=O)[C@@H](N)C(C)C)n1	1857649008	QMRWBXFYLQDRCO-NSHDSACASA-N	395.376	0.261	5	1	GCBF	
OC[C@@H]1O[C@@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@@H](O)[C@H](O)[C@H]1O	257503874	OLRKGPYAYTYJGF-MVBLQPKNSA-N	388.372	0.583	5	1	GCBF	endogenous,in-man
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CO[C@@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	26831380	NPOINZUONRYRCB-FAYOZSNISA-O	385.506	0.737	5	1	GCBF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CO[C@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	26831387	NPOINZUONRYRCB-BUCHIQEDSA-O	385.506	0.737	5	1	GCBF	
NCCCNc1ccc2c(CNCCO)nn3c4c(O)ccc(O)c4c(=O)c1c23	3780554	IQCIQDNWBGEGRL-UHFFFAOYSA-N	397.435	0.693	5	1	GCBF	investigational
OC[C@H]1O[C@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@@H](O)[C@H](O)[C@H]1O	2356609115	OLRKGPYAYTYJGF-XZEJUNMKSA-N	388.372	0.583	5	1	GCBF	
O=C1COCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1	653793673	OFLAZKSRHYMRKM-LBPRGKRZSA-N	375.341	0.527	5	1	GCBF	
O=c1nc(O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)c2nc3ccc4ccccc4c3nc12	254144247	JHXMHXNXWGYMMR-MCIONIFRSA-N	380.360	0.839	5	1	GCBF	
Cn1nc([N+](=O)[O-])cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587273662	FLHGCKOIJDWTEW-UHFFFAOYSA-N	392.397	0.893	5	1	GCBF	
CCNC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	377819835	PVPCOHKIDGZMNK-UHFFFAOYSA-O	384.329	0.342	5	1	GCBF	
OC[C@H]1O[C@H](Oc2ccc3ccc4ccc(O)cc4c3c2O)[C@H](O)[C@H](O)[C@H]1O	95919202	ISWXHGGEJYPQHJ-JBCQCRMPSA-N	388.372	0.583	5	1	GCBF	biogenic,in-vitro
O=[N+]([O-])c1cccc([C@@H](O)c2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)c1	27999130	OQEZTSATRMGELT-ICUGJSFKSA-N	377.349	0.494	5	1	GCBF	
COC(=O)[C@H]1CCC[C@H](NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1	27855385	KCLVETIWECKYGT-ONGXEEELSA-N	376.369	0.946	5	1	GCBF	
C[N+]12CCC(CC1)[C@H](OC(=O)[C@@](O)(CN1CCOCC1)c1ccccc1)C2	43007562	PEJQOLIYRGKUPV-KLIVXEDGSA-N	375.489	0.988	5	1	GCBF	
COC(=O)c1cc(O)cc2oc3cc([C@@H](CO)[C@H](O)CO)cc(O)c3c(=O)c12	2356409296	FENQQCUKRAODDA-DGCLKSJQSA-N	390.344	0.573	5	1	GCBF	
CC(=O)N1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)[C@H](CN2CC[C@H](O)C2)C1	26294611	ORHHLDSDCYBOHB-MSOLQXFVSA-N	390.440	0.263	5	1	GCBF	
CS(=O)(=O)N[C@@H]1CCOC2(CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)C1	1857539562	AJMKCJISZVXDOW-LLVKDONJSA-N	387.414	0.891	5	1	GCBF	
O=C(NCCCN1CCOCC1)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	26991839	YMZGQAJEZFWUEF-UHFFFAOYSA-N	379.373	0.775	5	1	GCBF	
COC(=O)c1cc(O)cc2oc3cc([C@@H](CO)[C@@H](O)CO)cc(O)c3c(=O)c12	2356409297	FENQQCUKRAODDA-YPMHNXCESA-N	390.344	0.573	5	1	GCBF	
Cc1cc2[nH]c(C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	587220538	NJKNICRSGGEKRF-RKDXNWHRSA-N	393.356	0.084	5	1	GCBF	
CC(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@H](N)C(=O)c1ccccc1	38142993	ULQBUNUMQRVKRD-ZWKOTPCHSA-N	398.419	0.968	5	1	GCBF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc3cc4ccccc4cc3nc12	1857645	VLALGVDYALURRM-RRFJBIMHSA-N	380.360	0.427	5	1	GCBF	
COC(=O)[C@](O)(CO)[C@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1	14686468	AKJQUGNUJATZNP-QRWLVFNGSA-N	385.372	0.597	5	1	GCBF	biogenic
C[C@@]1(c2ccc(N)c([N+](=O)[O-])c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963206523	PJDIPUCDHWMTHQ-ZUEVXXBESA-N	396.407	0.922	5	1	GCBF	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cccc([N+](=O)[O-])c2[nH]1	587219992	MEPYBXHSNXIXKM-APPZFPTMSA-N	379.329	0.295	5	1	GCBF	
O=C(O)C[C@@H](NC(=O)C(F)(F)F)C(=O)Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-]	29405510	VPAAVSOEUZBKJK-ZCFIWIBFSA-N	394.218	0.963	5	1	GCBF	
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc([N+](=O)[O-])c2)[nH]c1=O	34987744	WKWCIQRMKIXECJ-SFGFDRCGSA-N	381.392	0.650	5	1	GCBF	
NC(=O)c1cc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)c(=O)n(C3CC3)c2nc1N	299833366	RTZFUQZDYHXJMF-UHFFFAOYSA-N	396.363	0.531	5	1	GCBF	
COc1ccc2c(c1)c(=O)c(C(=O)O)cn2C[C@@H](O)Cn1cnc([N+](=O)[O-])c1	299820878	JAMZKBYIKHBXRM-JTQLQIEISA-N	388.336	0.874	5	1	GCBF	
CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](CN2CC[C@@H](O)C2)C1	26295386	PEQOZYFAQULPER-QZTJIDSGSA-N	390.440	0.263	5	1	GCBF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)c2nc3cc4ccccc4cc3nc12	169616823	VLALGVDYALURRM-KFWWJZLASA-N	380.360	0.427	5	1	GCBF	
Cc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c1oc(=O)c1ccccc12	2356742594	KCOQZMRVUZCTBG-SUFIHLRJSA-N	388.372	0.433	5	1	GCBF	
COC(=O)[C@H]1CCC[C@@H](NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1	27855370	KCLVETIWECKYGT-GXSJLCMTSA-N	376.369	0.946	5	1	GCBF	
NC(=O)c1cccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12	587273986	XNYTZEDKVNNGOG-KBPBESRZSA-N	385.336	0.603	5	1	GCBF	
Cn1c(N2CCN(CCCc3ccc([N+](=O)[O-])cc3)CC2)cc(=O)n(C)c1=O	26997906	LEDIJVLWNJQVHT-UHFFFAOYSA-N	387.440	0.747	5	1	GCBF	
COC(=O)[C@@H]1CCC[C@@H](NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1	27855361	KCLVETIWECKYGT-MWLCHTKSSA-N	376.369	0.946	5	1	GCBF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)c1	586936797	VDVAXDMPFNOCDM-UHFFFAOYSA-N	375.366	0.902	5	1	GCBF	
CC(=O)Oc1ccccc1C(=O)OCC(=O)N(CCO[N+](=O)[O-])CC[N+](=O)[O-]	28948280	ZLUSYPQWPNXQOK-UHFFFAOYSA-N	399.312	0.082	5	1	GCBF	
N=C(N)c1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	587273455	USAKBOZWJRDFBW-KBPBESRZSA-N	384.352	0.788	5	1	GCBF	
COC(=O)c1cc(O)cc2oc3cc([C@H](CO)[C@H](O)CO)cc(O)c3c(=O)c12	238773873	FENQQCUKRAODDA-WCQYABFASA-N	390.344	0.573	5	1	GCBF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)c1	586937264	XJDQJDWLUPTOFP-UHFFFAOYSA-N	376.354	0.297	5	1	GCBF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)c2nc3ccc4ccccc4c3nc12	5822363	JHXMHXNXWGYMMR-IHRRRGAJSA-N	380.360	0.427	5	1	GCBF	
O=[N+]([O-])c1cc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	49018091	PLOIOTRLXBUYPN-DSPGLSBSSA-N	379.373	0.306	5	1	GCBF	
OC[C@@H]1O[C@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@@H](O)[C@H](O)[C@H]1O	257503875	OLRKGPYAYTYJGF-UVBQOVKKSA-N	388.372	0.583	5	1	GCBF	endogenous,in-man
CSc1ccc(S(=O)(=O)NCc2nc3c[nH]c(=N)[nH]c-3n2)cc1[N+](=O)[O-]	586940799	GKLROQYDKLFJBF-UHFFFAOYSA-N	395.426	0.826	5	1	GCBF	
COCC(=O)NC[C@@H]1CC[C@@H]2[C@@H](CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])O1	95869346	PKYIVLBWVZRGCT-OUCADQQQSA-N	399.425	0.278	5	1	GCBF	
COc1cccc2c1c(=O)c1c(NCCN)ccc3c(CNCCN)nn2c31	100754827	OIRPAZAWCVHDBK-UHFFFAOYSA-N	380.452	0.866	5	1	GCBF	
NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1=O	95560308	LRXCGFYOSHVODE-UHFFFAOYSA-N	386.773	0.696	5	1	GCBF	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc([N+](=O)[O-])c2[nH]1	587219998	MEPYBXHSNXIXKM-IONNQARKSA-N	379.329	0.295	5	1	GCBF	
O=C(c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cccc([N+](=O)[O-])c1	28005323	ONHOLJPOJQJRQG-SPUZQDLCSA-N	375.333	0.644	5	1	GCBF	
Cc1cc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2cc1[N+](=O)[O-]	587217102	ACZBGOSUHRMHPE-DTWKUNHWSA-N	393.356	0.604	5	1	GCBF	
C[C@@H]1O[C@H](Oc2cccc3nc4c(C(=O)O)cccc4nc23)[C@H](O)[C@@H](O)[C@H]1O	2356711298	RNQLDRYNCNBADM-JQQCHQIESA-N	386.360	0.688	5	1	GCBF	
CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@@H](CN2CC[C@H](O)C2)C1	26379049	PEQOZYFAQULPER-ROUUACIJSA-N	390.440	0.263	5	1	GCBF	
CCN(CC)C(=O)c1ccc2c(c1)=C(NNc1ccccc1[N+](=O)[O-])C(=O)N=2	200774939	KWSYJUNBKVFQKX-UHFFFAOYSA-N	381.392	0.962	5	1	GCBF	
COC(=O)C1CCN([C@H]2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1	95600399	HYJAFNZJEVOLPF-INIZCTEOSA-N	397.453	0.994	5	3	GCBF	
OC[C@H]1O[C@@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@@H](O)[C@@H](O)[C@@H]1O	14651020	OLRKGPYAYTYJGF-LFZDHENXSA-N	388.372	0.583	5	1	GCBF	endogenous,in-man
Cc1cc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2cc1[N+](=O)[O-]	587217096	ACZBGOSUHRMHPE-BDAKNGLRSA-N	393.356	0.604	5	1	GCBF	
COCCOCCOCCOCCOCCOC(=O)NCC[N+](C)(C)C	71295266	ULFQZGDYXZCTQQ-UHFFFAOYSA-O	381.490	0.132	5	1	GCBF	
C[N+]12CCC(CC1)[C@@H](OC(=O)[C@@](O)(CN1CCOCC1)c1ccccc1)C2	13887357	PEJQOLIYRGKUPV-WXRJQMCZSA-N	375.489	0.988	5	1	GCBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2c(O)nc(S)nc2[nH]1	587274003	XTQYBZFQQSQSRK-IUCAKERBSA-N	392.353	0.288	5	1	GCBF	
O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1	28889044	ZHJLERMYNKCYGH-IRXDYDNUSA-N	391.497	0.980	5	1	GCBF	
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1	95573041	ZHUGIRWYGVFSFO-UHFFFAOYSA-N	377.332	0.835	5	1	GCBF	
C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(CN1CCOCC1)c1ccccc1)C2	13887358	PEJQOLIYRGKUPV-NKCVSLKMSA-N	375.489	0.988	5	1	GCBF	
Cn1c(=O)nc2n(-c3ccc(S(C)(=O)=O)cc3)c3ccccc3nc-2c1=O	29482878	CRTFMTIVYBFBBK-UHFFFAOYSA-N	382.401	0.988	5	1	GCBF	
OC[C@@H]1O[C@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@@H](O)[C@@H](O)[C@@H]1O	14651023	OLRKGPYAYTYJGF-ZDNSCYFHSA-N	388.372	0.583	5	1	GCBF	endogenous,in-man
C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(CC(F)F)nnc3cc2c1=O	73164828	GNSDTTKQERXKAV-MRVPVSSYSA-N	389.326	0.014	5	1	GCBF	
O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)N1c1cccc([N+](=O)[O-])c1	64573858	LGMNIOBKWJVUPB-UHFFFAOYSA-N	380.788	0.528	5	1	GCBF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc3ccc4ccccc4c3nc12	31870801	JHXMHXNXWGYMMR-BFHYXJOUSA-N	380.360	0.427	5	1	GCBF	
Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1cccc(S(N)(=O)=O)c1	103290186	FCKVWBWGKRHXOF-UHFFFAOYSA-N	384.443	0.734	5	1	GCBF	
CCOC(=O)[C@H](C)S(=O)(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1	28570488	JTEHZIYLBHHNRX-LURJTMIESA-N	375.388	0.572	5	1	GCBF	
C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(N)nc2[nH]1	587265564	FZPFJPPGPCLRHQ-MLUIRONXSA-N	390.316	0.991	5	1	GCBF	
Cc1ncc([N+](=O)[O-])n1CCNS(=O)(=O)CCCn1ccnc1[N+](=O)[O-]	1634899	JQQFWPOOSRRLTP-UHFFFAOYSA-N	387.378	0.214	5	1	GCBF	
O=c1[nH]/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)[nH]/c1=C\c1ccc([N+](=O)[O-])cc1	28019148	LOSNRJCFOKIHOY-VULZFCBJSA-N	380.316	0.537	5	1	GCBF	
Cn1nc(C(=O)N2CCOCC2)c2c1-c1cc([N+](=O)[O-])ccc1S(=O)(=O)C2	112941912	CDJWPURJUNDYBG-UHFFFAOYSA-N	392.393	0.755	5	1	GCBF	
CC(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H](N)C(=O)c1ccccc1	38142995	ULQBUNUMQRVKRD-QZTJIDSGSA-N	398.419	0.968	5	1	GCBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cncc([N+](=O)[O-])c2[nH]1	587271643	DPQKFDZMYJTCTC-STQMWFEESA-N	388.296	0.807	5	1	GCBF	
OC[C@@H]1O[C@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@@H](O)[C@H](O)[C@@H]1O	85772930	OLRKGPYAYTYJGF-VRCPBSEVSA-N	388.372	0.583	5	1	GCBF	in-man
O=[N+]([O-])c1c(Cl)c(Cl)cc2c1nc(O)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49016722	VJIJPZLRHFYQRV-PRTGYXNQSA-N	380.140	0.568	5	1	GCBF	
C[S@@](=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	103239016	DOFBEYLDNPZIQM-SYMLIENRSA-N	382.442	0.620	5	1	GCBF	
Cn1nc([N+](=O)[O-])cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587274726	KOASYYIMBLTXIV-UHFFFAOYSA-N	399.411	0.622	5	1	GCBF	
Cc1cc2[nH]c(CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	587220588	NPFRGMWCEJWZOW-RKDXNWHRSA-N	393.356	0.084	5	1	GCBF	
CC(=O)N1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)[C@@H](CN2CC[C@H](O)C2)C1	26288853	ORHHLDSDCYBOHB-ROUUACIJSA-N	390.440	0.263	5	1	GCBF	
NC(=O)c1cc(N2CCC(c3nc4c(O)nc(N)nc4[nH]3)CC2)ccc1[N+](=O)[O-]	587263573	UXNRTUFCDBMIPP-UHFFFAOYSA-N	398.383	1.032	5	1	GCBF	
COc1ccc(-n2nc([N+](=O)[O-])c(=NCCCN3CCCC3=O)n2O)cc1	263592009	NXBBBPXOOWXWCA-UHFFFAOYSA-N	376.373	0.741	5	3	GCBF	
N=c1[nH]c2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc-2c(Cl)[nH]1	587271384	CHEYTEVGJMSUAY-IUCAKERBSA-N	393.747	0.312	5	1	GCBF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)c2nc3cc4ccccc4cc3nc12	31870800	VLALGVDYALURRM-ZNMIVQPWSA-N	380.360	0.427	5	1	GCBF	
O=C(O)C[C@@H](NC(=O)C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1	29406597	WDAPACYQLDZXRT-ZCFIWIBFSA-N	394.218	0.963	5	1	GCBF	
CC1(C)C[C@@]12NC(=O)N(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2=O	299860064	GLHMPIINCKJAAV-HNNXBMFYSA-N	382.398	0.594	5	1	GCBF	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587224409	ZMRQJALKYQQNSR-WPRPVWTQSA-N	379.329	0.295	5	1	GCBF	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587224469	ZXEJJGPUHOJTPL-JGVFFNPUSA-N	397.319	0.434	5	1	GCBF	
CC1(C)C[C@]12NC(=O)N(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C2=O	299857877	DFSLBQYXORXRJR-OAHLLOKOSA-N	382.398	0.594	5	1	GCBF	
COC(=O)[C@@](O)(CO)[C@@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1	14686462	AKJQUGNUJATZNP-MGPUTAFESA-N	385.372	0.597	5	1	GCBF	biogenic
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587224468	ZXEJJGPUHOJTPL-HTQZYQBOSA-N	397.319	0.434	5	1	GCBF	
COc1nc(OCCn2c([N+](=O)[O-])cnc2C)nc(OC(=O)[C@H](N)C(C)C)n1	1857649007	QMRWBXFYLQDRCO-LLVKDONJSA-N	395.376	0.261	5	1	GCBF	
Cc1cc2[nH]c(CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	587220584	NPFRGMWCEJWZOW-BDAKNGLRSA-N	393.356	0.084	5	1	GCBF	
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O	34987847	HXUYWWVGBSXMKL-SFGFDRCGSA-N	381.392	0.650	5	1	GCBF	
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc3c(c2)CCO3)cc1	199745128	MWZGLNITCSVDNA-KRWDZBQOSA-N	383.404	0.981	5	1	GCBF	
OC[C@@H]1O[C@@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@@H](O)[C@H](O)[C@@H]1O	85772931	OLRKGPYAYTYJGF-FAJAVTLNSA-N	388.372	0.583	5	1	GCBF	in-man
Cc1cc2[nH]c(C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	587220536	NJKNICRSGGEKRF-IUCAKERBSA-N	393.356	0.084	5	1	GCBF	
C[C@@H]1O[C@H](Oc2cccc3nc4c(C(=O)O)cccc4nc23)[C@H](O)[C@@H](O)[C@@H]1O	2356711299	RNQLDRYNCNBADM-XKEANGNCSA-N	386.360	0.688	5	1	GCBF	
C[S@](=O)CC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	103239015	DOFBEYLDNPZIQM-AOTXYTFASA-N	382.442	0.620	5	1	GCBF	
Cc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc2c1oc(=O)c1ccccc12	2356742593	KCOQZMRVUZCTBG-QOSLBHJFSA-N	388.372	0.433	5	1	GCBF	
C[C@@H](O)[C@H](N)C(=O)NC/C=C/Cn1cnc2cc(Cl)c([N+](=O)[O-])cc2c1=O	1857581269	VHIUFERHRLEZRQ-XKKUMHBKSA-N	395.803	0.339	5	1	GCBF	
C[C@@H]1O[C@H](Oc2cccc3nc4c(C(=O)O)cccc4nc23)[C@H](O)[C@H](O)[C@@H]1O	2356711300	RNQLDRYNCNBADM-YJBMIJKKSA-N	386.360	0.688	5	1	GCBF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)c2nc3cc4ccccc4cc3nc12	169616824	VLALGVDYALURRM-RBSFLKMASA-N	380.360	0.427	5	1	GCBF	
O=C(c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc([N+](=O)[O-])cc1	28001178	NDSLOJPCFZVFLS-SPUZQDLCSA-N	375.333	0.644	5	1	GCBF	
N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2cccc([N+](=O)[O-])c2[nH]1	587219999	MEPYBXHSNXIXKM-VXNVDRBHSA-N	379.329	0.295	5	1	GCBF	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)c2nc3ccc4ccccc4c3nc12	31870802	JHXMHXNXWGYMMR-MJBXVCDLSA-N	380.360	0.427	5	1	GCBF	
O=[N+]([O-])c1c(Cl)c(Cl)cc2c1nc(O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	6524578	VJIJPZLRHFYQRV-VVFBATEQSA-N	380.140	0.568	5	1	GCBF	
Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1F	49032390	FFUATTBAGBGJMR-ONGXEEELSA-N	397.388	0.945	5	1	GCBF	
CC(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)[C@@H](CN2CC[C@@H](O)C2)C1	26288839	PEQOZYFAQULPER-ZWKOTPCHSA-N	390.440	0.263	5	1	GCBF	
COCCOCCOCCOCCOCCOC(=O)N1CC[N+](C)(C)CC1	71281510	ZKCYKPJQTPNHHY-UHFFFAOYSA-N	393.501	0.228	5	1	GCBF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)c2nc3ccc4ccccc4c3nc12	5822364	JHXMHXNXWGYMMR-RDBSUJKOSA-N	380.360	0.427	5	1	GCBF	
OC[C@@H]1O[C@@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@@H](O)[C@@H](O)[C@@H]1O	14651017	OLRKGPYAYTYJGF-AXDKOMKPSA-N	388.372	0.583	5	1	GCBF	endogenous,in-man
O=[N+]([O-])c1ccc([C@@H](O)c2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	3778076	MCUKHKIDZNIJGQ-SFFUCWETSA-N	377.349	0.494	5	1	GCBF	
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc3c(c2)CCO3)cc1	199745148	MWZGLNITCSVDNA-QGZVFWFLSA-N	383.404	0.981	5	1	GCBF	
Cc1cc2[nH]c(CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	587220585	NPFRGMWCEJWZOW-DTWKUNHWSA-N	393.356	0.084	5	1	GCBF	
Nc1nn2c(O)cc(CNNc3ccc(S(=O)(=O)O)cc3)nc2c1[N+](=O)[O-]	28352223	XOOXWDYZHZCIMB-UHFFFAOYSA-N	395.357	0.289	5	1	GCBF	
C[C@H]1O[C@@H](Oc2cccc3nc4c(C(=O)O)cccc4nc23)[C@H](O)[C@H](O)[C@H]1O	238768978	RNQLDRYNCNBADM-OXCYIXTMSA-N	386.360	0.688	5	1	GCBF	
COc1cc(OC)nc(-n2c(N)c(C(=O)O)c3ccc([N+](=O)[O-])cc3c2=O)n1	1653918	UOVSYAXFRSURSV-UHFFFAOYSA-N	387.308	0.987	5	1	GCBF	
O=C(O[C@H]1C[C@H](n2cc(F)c(O)nc2=O)O[C@@H]1CO)c1ccc([N+](=O)[O-])cc1	653708493	QCIKSNAZLKDOMN-YNEHKIRRSA-N	395.299	0.502	5	1	GCBF	
Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCc1ccc(S(N)(=O)=O)cc1	103290180	SCUSZWQZZOCWMK-UHFFFAOYSA-N	398.470	0.411	5	1	GCBF	
OC[C@H]1O[C@@H](Oc2ccc3ccc4ccc(O)cc4c3c2O)[C@@H](O)[C@H](O)[C@H]1O	2356615511	ISWXHGGEJYPQHJ-KATXQCMRSA-N	388.372	0.583	5	1	GCBF	
C[C@@H]1O[C@H](Oc2cccc3nc4c(C(=O)O)cccc4nc23)[C@H](O)[C@H](O)[C@H]1O	2356711297	RNQLDRYNCNBADM-CTFNEAIBSA-N	386.360	0.688	5	1	GCBF	
Cc1cc2[nH]c([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)nc2cc1[N+](=O)[O-]	587217109	ACZBGOSUHRMHPE-RKDXNWHRSA-N	393.356	0.604	5	1	GCBF	
COc1cc(O)c2c(=O)c3c(O)ccc([C@H](CO)[C@@H](O)CO)c3oc2c1O	1857538950	PMTJOZFXFRICKQ-KWQFWETISA-N	378.333	0.501	5	1	GCBF	
COc1ccc2c(c1)c(=O)c(C(=O)O)cn2C[C@H](O)Cn1cnc([N+](=O)[O-])c1	299820886	JAMZKBYIKHBXRM-SNVBAGLBSA-N	388.336	0.874	5	1	GCBF	
Cc1cc2[nH]c([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)nc2cc1[N+](=O)[O-]	587217107	ACZBGOSUHRMHPE-IUCAKERBSA-N	393.356	0.604	5	1	GCBF	
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2[N+](=O)[O-])[nH]c1=O	34987743	WJQMXGFLYULAMJ-QKPPEBSVSA-N	381.392	0.650	5	1	GCBF	
O=[N+]([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1	84566692	XCZPCYWMISMZNB-ZBRFXRBCSA-N	377.349	0.441	5	1	GCBF	
NC(=O)CN1c2ccc([N+](=O)[O-])cc2C(=O)N(Cc2ccccc2)[C@@H]1C(N)=O	653711615	YFSMFCHYRDXRQV-QGZVFWFLSA-N	383.364	0.354	5	1	GCBF	
NC(=O)c1cc([N+](=O)[O-])c(N2CCC(N)CC2)cc1NCc1cnc(N)nc1	95920638	YOJFGNJSVVXBNX-UHFFFAOYSA-N	386.416	0.606	5	1	GCBF	in-vitro
O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C(=O)N1	95577249	PMSYYJDPQTWTTO-UHFFFAOYSA-N	383.316	0.932	5	1	GCBF	
CC(=O)N1CCN(C(=O)Cc2cccc([N+](=O)[O-])c2)[C@H](CN2CC[C@@H](O)C2)C1	26291632	ORHHLDSDCYBOHB-QZTJIDSGSA-N	390.440	0.263	5	1	GCBF	
Cc1cc2[nH]c(C[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	587220529	NJKNICRSGGEKRF-BDAKNGLRSA-N	393.356	0.084	5	1	GCBF	
CCOC(=O)C1CCN(Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])CC1	27758479	MPVDGANTIKPFNK-UHFFFAOYSA-N	376.369	0.900	5	1	GCBF	
CC1(C)C[C@]12NC(=O)N(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2=O	299860065	GLHMPIINCKJAAV-OAHLLOKOSA-N	382.398	0.594	5	1	GCBF	
C[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O	29058914	BQMBSDGYYCXMPT-KRQFVHPKSA-N	386.368	0.986	5	1	GCBF	
[O-][n+]1c2cc3c(cc2[n+]([O-])c2c(O)cccc21)CN(CCN1CCOCC1)C3	22863248	GSPDXWWORQBWEZ-UHFFFAOYSA-N	382.420	0.613	5	1	GCBF	
O=C(NCC(=O)N1CCNCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1	82084896	NADGLACUVNHNJV-UHFFFAOYSA-N	375.410	0.880	5	1	GCBF	
NS(=O)(=O)c1ccc(C(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1	27636527	NUEZCLOSJLOBGU-CQSZACIVSA-N	393.377	0.668	5	1	GCBF	
O=[N+]([O-])c1ccc(ON[N+](=O)N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1	377795127	VNXDAAQYIRGZFX-UHFFFAOYSA-N	391.324	0.608	5	1	GCBF	
O=C1OCc2c1c(O)cc1c(=O)c3cc4c(=O)c(O)cc(=O)c4c(O)c3c(=O)c21	1857651917	ZITYEYMRKJUEDT-UHFFFAOYSA-N	392.275	0.250	5	1	GCBF	
COc1cc([C@@H](O)[P@](=O)(O)CCC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O	1772622771	WGNGXEONODMZOU-SDBXPKJASA-N	378.274	0.762	5	1	GCBF	
COc1cc([C@H](O)[P@](=O)(O)CCC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O	1772622770	WGNGXEONODMZOU-ISVAXAHUSA-N	378.274	0.762	5	1	GCBF	
N[C@@H](CNC(=O)[C@@H]1Cc2ccc(O)cc2CN1)[C@@H](O)c1ccc([N+](=O)[O-])cc1	72113066	CODCOEYSLPEEQS-BZSNNMDCSA-N	386.408	0.492	5	1	GCBF	
NS(=O)(=O)c1ccc(C(=O)n2nc(O)c3cc([N+](=O)[O-])ccc3c2=O)cc1	1857553685	DSZSFXBQJSWJTK-UHFFFAOYSA-N	390.333	0.346	5	1	GCBF	
OC[C@H]1O[C@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@@H](O)[C@@H](O)[C@@H]1O	14651026	OLRKGPYAYTYJGF-LGKHCZOZSA-N	388.372	0.583	5	1	GCBF	endogenous,in-man
NCCCNc1ccc2c(CNCCO)nn3c4cccc(O)c4c(=O)c1c23	101168099	NQVMVXXCOWXJMD-UHFFFAOYSA-N	381.436	0.987	5	1	GCBF	
Cc1ncc([N+](=O)[O-])n1CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	45498156	QHNJKLAKRJJVMG-UHFFFAOYSA-N	395.353	0.633	5	1	GCBF	
CN1C(=O)C(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)C(=O)N(C)C1=O	1772611604	ISPOKMMBXGKWSR-UHFFFAOYSA-N	377.338	0.810	5	1	GCBF	
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc([N+](=O)[O-])c1O	115071838	JDXZQNCERQSWQA-UHFFFAOYSA-N	375.341	0.402	5	1	GCBF	
O=C1OCc2c1c(O)cc1c(=O)c3cc4c(=O)c(=O)cc(O)c4c(O)c3c(=O)c21	2356506576	MLQIBFZMRIEXQC-UHFFFAOYSA-N	392.275	0.250	5	1	GCBF	
OC[C@H]1O[C@H](Oc2ccc3ccc4ccc(O)cc4c3c2O)[C@@H](O)[C@H](O)[C@H]1O	2356615510	ISWXHGGEJYPQHJ-CKMGUBGDSA-N	388.372	0.583	5	1	GCBF	
C[C@@H]1O[C@@H](Oc2cccc3nc4c(C(=O)O)cccc4nc23)[C@H](O)[C@H](O)[C@H]1O	95592983	RNQLDRYNCNBADM-FJDUMQFWSA-N	386.360	0.688	5	1	GCBF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CO[C@@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	26831376	NPOINZUONRYRCB-YOVYLDAJSA-O	385.506	0.737	5	1	GCBF	
O=[N+]([O-])c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1	96900648	QNWQMMGLOBTPHF-ZBRFXRBCSA-N	377.349	0.441	5	1	GCBF	
CCOC(=O)[C@@H](C)S(=O)(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1	28570487	JTEHZIYLBHHNRX-ZCFIWIBFSA-N	375.388	0.572	5	1	GCBF	
CC1=C(C(=O)N(CCO)CCO)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1	103295088	HELNXNMFRDFUEY-CQSZACIVSA-N	380.426	0.201	5	1	GCBF	
NC(=O)CN1c2ccc([N+](=O)[O-])cc2C(=O)N(Cc2ccccc2)[C@H]1C(N)=O	653711613	YFSMFCHYRDXRQV-KRWDZBQOSA-N	383.364	0.354	5	1	GCBF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CNCc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O	205133514	HJVWITJMTXLGAA-RRFJBIMHSA-N	376.369	0.191	5	1	GCBF	
O=C1COCC(=O)N1CCCCN1CCN(c2ncccc2[N+](=O)[O-])CC1	27705595	RTBFPRRGWFDRQC-UHFFFAOYSA-N	377.401	0.277	5	1	GCBF	
CC1=C(C(=O)N(CCO)CCO)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1	103295086	HELNXNMFRDFUEY-AWEZNQCLSA-N	380.426	0.201	5	1	GCBF	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)c2nc3cc4ccccc4cc3nc12	5822360	VLALGVDYALURRM-ILXRZTDVSA-N	380.360	0.427	5	1	GCBF	
C[N+]12CCC(CC1)[C@H](OC(=O)[C@](O)(CN1CCOCC1)c1ccccc1)C2	13887359	PEJQOLIYRGKUPV-LZUQRKAGSA-N	375.489	0.988	5	1	GCBF	
N=C(N)NC(=O)c1nc(Cl)c(NCCc2ccc([N+](=O)[O-])cc2)nc1N	653870770	VSEUZLJLTQBPRF-UHFFFAOYSA-N	378.780	0.898	5	1	GCBF	
COc1cc(O)c2c(=O)c3c(O)ccc([C@@H](CO)[C@H](O)CO)c3oc2c1O	1857538951	PMTJOZFXFRICKQ-LDYMZIIASA-N	378.333	0.501	5	1	GCBF	
CCN(CC)CCn1c(=O)c2ccccc2n2c3c(=O)n(C)c(=O)n(C)c3nc12	1645477	BBXZOBBJFMADFW-UHFFFAOYSA-N	396.451	0.542	5	1	GCBF	
COC(=O)[C@@H]1CCC[C@H](NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1	27855376	KCLVETIWECKYGT-KOLCDFICSA-N	376.369	0.946	5	1	GCBF	
Cn1c2ccccc2n2c(c3cccn31)=C(O)N(CCN1CCOCC1)CC2=O	169684867	WQAXOMRJRPGYBJ-UHFFFAOYSA-N	395.463	0.988	5	1	GCBF	
COC(=O)c1cc(O)cc2oc3cc([C@H](CO)[C@@H](O)CO)cc(O)c3c(=O)c12	2356409295	FENQQCUKRAODDA-AAEUAGOBSA-N	390.344	0.573	5	1	GCBF	
O=[N+]([O-])c1ccc([C@H](O)c2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	6093203	MCUKHKIDZNIJGQ-ICUGJSFKSA-N	377.349	0.494	5	1	GCBF	
CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O	1857633281	AVASHGQZRZLOTG-ZDUSSCGKSA-N	387.414	0.879	5	1	GCBF	
Cn1c(N2CCN(CCOc3ccc([N+](=O)[O-])cc3)CC2)cc(=O)n(C)c1=O	26994732	WZORJASIKUPMGS-UHFFFAOYSA-N	389.412	0.193	5	1	GCBF	
C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(N)nc2[nH]1	587265566	FZPFJPPGPCLRHQ-SSDLBLMSSA-N	390.316	0.991	5	1	GCBF	
COC(=O)[C@](O)(CO)[C@@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1	14686464	AKJQUGNUJATZNP-YWZLYKJASA-N	385.372	0.597	5	1	GCBF	biogenic,in-vitro
NCCNc1ccc2c(CNCCCO)nn3c4cccc(O)c4c(=O)c1c23	100754740	LRHMWSYYKANIJJ-UHFFFAOYSA-N	381.436	0.987	5	1	GCBF	
CC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H](N)C(=O)c1ccccc1	38142994	ULQBUNUMQRVKRD-MSOLQXFVSA-N	398.419	0.968	5	1	GCBF	
CC[C@]12C(=O)O[C@@H]3CC[N+]4(C)CC=C(COC(=O)[C@](C)(OC1=O)[C@H]2C)[C@]34O	14685687	ZNDNHSZHGPQSBN-XDTIFLRMSA-N	380.417	0.282	5	1	GCBF	
OC[C@H]1O[C@@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@@H](O)[C@H](O)[C@H]1O	2356609114	OLRKGPYAYTYJGF-MTEHYEEQSA-N	388.372	0.583	5	1	GCBF	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587224404	ZMRQJALKYQQNSR-SCZZXKLOSA-N	379.329	0.295	5	1	GCBF	
O=C(O)[C@H]1O[C@H](Oc2ccc3c(c2)oc(=O)c2ccccc23)[C@@H](O)[C@H](O)[C@H]1O	2356344586	MHBWCULXQBVPQT-CLLBMXBRSA-N	388.328	0.217	5	1	GCBF	
COc1cc(O)c2c(=O)c3c(O)ccc([C@@H](CO)[C@@H](O)CO)c3oc2c1O	1857538949	PMTJOZFXFRICKQ-KCJUWKMLSA-N	378.333	0.501	5	1	GCBF	
Cc1cc2[nH]c(CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	587220587	NPFRGMWCEJWZOW-IUCAKERBSA-N	393.356	0.084	5	1	GCBF	
CC1CCN(C(=O)CNC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1	95602837	ZRZJXQBUNCPJIH-UHFFFAOYSA-N	383.426	0.987	5	1	GCBF	
NS(=O)(=O)c1ccc(C(=O)n2nc(O)c3c([N+](=O)[O-])cccc3c2=O)cc1	1857549734	QHFYYEJDRXOQFB-UHFFFAOYSA-N	390.333	0.346	5	1	GCBF	
OC[C@@H]1O[C@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@H](O)[C@H](O)[C@@H]1O	85772928	OLRKGPYAYTYJGF-FKICDVMDSA-N	388.372	0.583	5	1	GCBF	in-man
Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc([N+](=O)[O-])cc2)on1	95921113	CVKGDHXKAUTTSP-ZBFHGGJFSA-N	388.380	0.712	5	1	GCBF	in-vitro
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)c2nc3cc4ccccc4cc3nc12	5822358	VLALGVDYALURRM-KKUMJFAQSA-N	380.360	0.427	5	1	GCBF	
O=c1[nH]/c(=C\c2ccccc2[N+](=O)[O-])c(=O)[nH]/c1=C\c1ccc([N+](=O)[O-])cc1	28018910	WIKITQIYWUXHHB-TYPNBTCFSA-N	380.316	0.537	5	1	GCBF	
O=[N+]([O-])c1cccc([C@H](O)c2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)c1	27999132	OQEZTSATRMGELT-SFFUCWETSA-N	377.349	0.494	5	1	GCBF	
CCOC(=O)C(=O)Nc1cc(NC(=O)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-]	169316051	KZUSVROIYCXBMO-UHFFFAOYSA-N	398.284	0.506	5	1	GCBF	
O=c1c2ccccc2oc2cc(OC[C@H](O)CN(CCO)CCO)cc(O)c12	71294499	DHXPDISXAFSQGC-CYBMUJFWSA-N	389.404	0.678	5	1	GCBF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)c2nc3ccc4ccccc4c3nc12	1857646	JHXMHXNXWGYMMR-MELADBBJSA-N	380.360	0.427	5	1	GCBF	
O=C(c1ccc(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc([N+](=O)[O-])cc1	28012261	NDSLOJPCFZVFLS-BZZMCLGOSA-N	375.333	0.644	5	1	GCBF	
CCN(CC)C(=O)N1CCN(Cc2cc(O)n3nc(N)c([N+](=O)[O-])c3n2)CC1	101015427	XFWKVRPMLMRGGE-UHFFFAOYSA-N	392.420	0.505	5	1	GCBF	
CC1(C)C[C@@]12NC(=O)N(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C2=O	299857874	DFSLBQYXORXRJR-HNNXBMFYSA-N	382.398	0.594	5	1	GCBF	
C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(O)nc(N)nc2[nH]1	587265563	FZPFJPPGPCLRHQ-CDUCUWFYSA-N	390.316	0.991	5	1	GCBF	
COc1cc(O)c2c(=O)c3c(O)ccc([C@H](CO)[C@H](O)CO)c3oc2c1O	1857538948	PMTJOZFXFRICKQ-GZMMTYOYSA-N	378.333	0.501	5	1	GCBF	
N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587224470	ZXEJJGPUHOJTPL-SFYZADRCSA-N	397.319	0.434	5	1	GCBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2nc(Cl)c[nH]c-2n1	587274330	ZXLPXGPEQAYNBQ-UWVGGRQHSA-N	378.732	0.899	5	1	GCBF	
NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c1	586935713	JXEWJFVHXRJZDG-UHFFFAOYSA-N	376.354	0.297	5	1	GCBF	
Nc1c(O)nc(O)nc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]	9120655	ZHTYUIUWSMGYAI-UHFFFAOYSA-N	383.704	0.827	5	3	GCBF	
CCOC(=O)N1CCN([N+](=O)NOc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])CC1	888075703	BOAMJJYYFIMCAS-UHFFFAOYSA-N	385.313	0.769	5	1	GCBF	
N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587224407	ZMRQJALKYQQNSR-WCBMZHEXSA-N	379.329	0.295	5	1	GCBF	
O=[N+]([O-])c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)cc1	29057538	GJCQGVIVXOLOSW-OGHNNQOOSA-N	386.368	0.987	5	1	GCBF	
O=C(O)C[C@H](NC(=O)C(F)(F)F)C(=O)Nc1cccc([N+](=O)[O-])c1[N+](=O)[O-]	29405513	VPAAVSOEUZBKJK-LURJTMIESA-N	394.218	0.963	5	1	GCBF	
NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1	27636522	NUEZCLOSJLOBGU-AWEZNQCLSA-N	393.377	0.668	5	1	GCBF	
O=c1c2ccccc2oc2cc(OC[C@@H](O)CN(CCO)CCO)cc(O)c12	71294500	DHXPDISXAFSQGC-ZDUSSCGKSA-N	389.404	0.678	5	1	GCBF	
O=C(O)Cc1csc(NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)n1	27769202	KHUWRUMPEUPKFM-UHFFFAOYSA-N	377.338	0.820	5	1	GCBF	
Cc1cc2[nH]c(C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O)nc2cc1[N+](=O)[O-]	587220535	NJKNICRSGGEKRF-DTWKUNHWSA-N	393.356	0.084	5	1	GCBF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)c2nc3cc4ccccc4cc3nc12	5822359	VLALGVDYALURRM-SOUVJXGZSA-N	380.360	0.427	5	1	GCBF	
N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587224471	ZXEJJGPUHOJTPL-YUMQZZPRSA-N	397.319	0.434	5	1	GCBF	
CN1CCN(c2ccc([N+](=O)[O-])c(C(=O)NCCCN3CCOCC3)c2)CC1	1911580812	HZNWLHHNCKZPNL-UHFFFAOYSA-N	391.472	0.799	5	1	GCBF	
OC[C@@H]1O[C@@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@H](O)[C@H](O)[C@@H]1O	85772929	OLRKGPYAYTYJGF-CJSSEVFESA-N	388.372	0.583	5	1	GCBF	in-man
OC[C@H]1O[C@@H](Oc2cc(O)c3c(ccc4ccc(O)cc43)c2)[C@H](O)[C@@H](O)[C@@H]1O	238778823	OLRKGPYAYTYJGF-XIKSMUEASA-N	388.372	0.583	5	1	GCBF