smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(O)C1=CC(=CCN2CCc3cc(O)c(O)cc32)C[C@@H](C(=O)O)N1	2356850145	PZZYMIJREUHEGL-LBPRGKRZSA-N	346.339	0.802	10	1	ECCF	
CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccc(S(N)(=O)=O)cc1	102494645	GFLQGDFQSKXCKU-FZPGPQOYSA-N	340.390	0.248	10	1	ECCF	
CC1(C)O[C@@H]2O[C@H](COC(=O)C=[N+]=[N-])[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1	5541774	UVTZNVOXSRSBJE-JUAIVUMSSA-N	328.321	0.227	10	1	ECCF	
O=C(c1ccc(O)c(O)c1)[C@H](O)C[C@@]1(c2ccc(O)c(O)c2)O[C@@H]1O	263614967	ZQMYSZALBVRKFN-PVAVHDDUSA-N	348.307	0.687	10	1	ECCF	in-vitro
O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O)C1CCCC1	2356459682	VUNPBNNYCOFATJ-PVAVHDDUSA-N	334.416	0.917	10	1	ECCF	
O=C1NN=C(c2ccccc2)/C1=C/N[C@@H](Cc1cnc[nH]1)C(=O)O	72177662	VBIZSOSXLVKQRQ-FSBNRTBOSA-N	325.328	0.413	10	1	ECCF	
NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2)cc1	263620563	IPKFBGPSWRSLEJ-UHFFFAOYSA-N	348.380	0.944	10	1	ECCF	in-vitro
CC[C@@H](C)Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1	222202013	MPUBHJGMALNPHS-GWPLPQDCSA-N	342.331	0.680	10	1	ECCF	
O=C(O)/C=C/C1=C[C@@H]2[C@H](c3ccc(O)c(O)c3)[C@H]3C(=O)O[C@@H]([C@@H]2O)[C@@H]13	238788965	ZIRJVLNTBLCQPC-WTMGMHDPSA-N	344.319	0.911	10	1	ECCF	
Cc1nc2c(c3c1C(=O)c1ccccc1C3=O)c(=O)n(C)c(=O)n2C	40865641	HHHVKJYWJLFHCA-UHFFFAOYSA-N	335.319	0.716	10	1	ECCF	
Nc1ccc(CNC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	1857569823	WFJPCFXBNDWOKM-GVAFMPQTSA-N	327.384	0.916	10	1	ECCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O	26957217	ZFOXDVZPHQPFDB-BKTAMIDGSA-N	343.236	0.503	10	1	ECCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CCP(=O)(O)O)O2)c(=O)[nH]c1=O	26956350	BCFAOZSYFUNSAJ-YIZRAAEISA-N	345.252	0.379	10	1	ECCF	
[N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(NC4CC4)c32)O[C@@H]1CO	96933216	VULCCLIOZZOKMM-DJLDLDEBSA-N	331.340	0.942	10	1	ECCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)[C@H]2O	587834863	UGLAYXWLPONOGY-OYCAYGIISA-N	328.137	0.830	10	1	ECCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C(=O)[C@H]2O	587835959	YUYQOESOMUOFDV-VABJBHFFSA-N	328.137	0.830	10	1	ECCF	
CCO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@]1(C)Cl	6404053	OINZMZHAOLGEAL-GFIAMVSTSA-N	347.759	0.685	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1CC(C(=O)O)=C[C@H](O)[C@@H]1O	13382463	QMPHZIPNNJOWQI-NFSDKPIQSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4)cc3C[C@@H]12	28239963	KSCFIBNDYFYLSW-HOTGVXAUSA-N	331.372	0.909	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1CC(C(=O)O)=C[C@H](O)[C@@H]1O	13382464	QMPHZIPNNJOWQI-LGHPVAMFSA-N	336.296	0.159	10	1	ECCF	in-man
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@@]2(O)C[C@@H](O)[C@@H]1C(=O)O2	238785656	PKKZYCQQKWJZTN-DJTMHQFBSA-N	336.296	0.039	10	1	ECCF	
Cc1oc2c(c1C(=O)OC[C@@H](O)CO)C(=O)c1ncccc1C2=O	1857629742	VYDOWTGEDPJUAU-QMMMGPOBSA-N	331.280	0.268	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(Cc2ccoc2)c1=O	29329189	LCUCBLTYBZNIAH-UPJWGTAASA-N	347.331	0.918	10	1	ECCF	
O=C(O)C=CC1=C[C@H]2[C@H](O)[C@H]3OC(=O)[C@@H]([C@@H]13)[C@H]2c1ccc(O)c(O)c1	2356414568	ZIRJVLNTBLCQPC-OWMMZDMNSA-N	344.319	0.911	10	1	ECCF	
Cc1oc2c(c1C(=O)OCCOCCO)C(=O)c1ncccc1C2=O	1857631686	AKPPHNNRSIFOHY-UHFFFAOYSA-N	345.307	0.924	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCN=[N+]=[N-])c1=O	29341246	BIVQIHPFGPURSI-BBBLOLIVSA-N	336.312	0.587	10	1	ECCF	
Nc1ccc(CCNC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	1857546536	LOFWPZLMJJQYEB-MGBSGCIJSA-N	341.411	0.959	10	1	ECCF	
O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2ccc(O)c(O)c2C1=O	28967013	CDLUVWVJRIVOIQ-UHFFFAOYSA-N	342.263	0.676	10	1	ECCF	
O=C(O)Cn1c(=O)c(-c2cc(O)c(O)c(O)c2)nc2cccnc21	1772650129	WILDXGSZTQPZLI-UHFFFAOYSA-N	329.268	0.660	10	1	ECCF	
CC(=O)N[C@@H]1[C@H](N=NN)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O	2356853180	BNULNRJQTZJUIR-FVUFVHQMSA-N	336.348	0.017	10	1	ECCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H](O)[C@@H](O)CO)[nH]c21	586892814	WBCFTNPSAFUOJO-SJCJKPOMSA-N	338.319	0.725	10	1	ECCF	
COC(=O)[C@@H](O)Cc1cc(O)c(O)cc1C(=O)c1ccc(O)c(O)c1	2356483003	VMDGUXGKMUQMRK-HNNXBMFYSA-N	348.307	0.816	10	1	ECCF	
O=C1CC[C@H](Cc2cc(O)c(O)c(OCOS(=O)(=O)O)c2)O1	95626140	KDFRMSXAKYPTNJ-MRVPVSSYSA-N	334.302	0.502	10	1	ECCF	in-man
CC[C@]1(Cl)C(=O)N=C(O)N([C@@H]2C[C@H](O)[C@H](CO)O2)[C@@H]1N=[N+]=[N-]	5823976	NAQLHCNWTNZPLH-WSXAGKLTSA-N	333.732	0.235	10	1	ECCF	
O=C(c1ccc(O)c(O)c1)[C@H](O)C[C@]1(c2ccc(O)c(O)c2)O[C@@H]1O	263614966	ZQMYSZALBVRKFN-HYVNUMGLSA-N	348.307	0.687	10	1	ECCF	in-vitro
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C(=O)[C@@H]2O	587834862	UGLAYXWLPONOGY-OFYKQHLOSA-N	328.137	0.830	10	1	ECCF	
O=C(NCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	26153194	LCHGKQJOWSFRJA-UHFFFAOYSA-N	332.312	0.669	10	1	ECCF	
N[C@@H](Cc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1)C(=O)O	14824966	SGUXCLISHNMIEC-NSHDSACASA-N	333.296	0.977	10	1	ECCF	biogenic
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)c1ccccc1O	26719985	HMPUMTAWLAVSJV-DZGCQCFKSA-N	330.340	0.910	10	1	ECCF	
CO[C@@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	6491157	GEKYZSAIEIUJRJ-LJGIHTORSA-N	333.732	0.294	10	1	ECCF	
CN(C)/C=C1\SC(=S)N(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)C1=O	141902058	NNSTYYQFKPMQNE-RYSZLTKUSA-N	349.437	0.972	10	1	ECCF	
CO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Cl	27426038	GEKYZSAIEIUJRJ-GUNWFTTRSA-N	333.732	0.499	10	1	ECCF	
CO[C@@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Cl	27436368	GEKYZSAIEIUJRJ-VWQVJDTCSA-N	333.732	0.499	10	1	ECCF	
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCc1ccc(O)c(O)c1	66252090	LIBADODKAJGJJA-LBPRGKRZSA-N	332.356	0.738	10	1	ECCF	
CO[C@@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	40496547	GEKYZSAIEIUJRJ-GAVXTSKDSA-N	333.732	0.294	10	1	ECCF	
O=C1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@H]1O	587605907	BOGCDIVWOCJDHR-RGYTYGDFSA-N	326.260	0.605	10	1	ECCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CC[P@@H](=O)O)O2)c(=O)[nH]c1=O	49112150	ZVYDDNYVGRCENG-DJLDLDEBSA-N	329.253	0.669	10	1	ECCF	
O=C1NC(=S)NC(=O)C1=CNc1ccc([N+](=O)[O-])c(C(=O)O)c1	473087557	FVVJSUSUBNIZIC-UHFFFAOYSA-N	336.285	0.120	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CCP(=O)(O)O)O2)c(=O)[nH]c1=O	34277626	BCFAOZSYFUNSAJ-VGMNWLOBSA-N	345.252	0.379	10	1	ECCF	
CCN(Cc1c[n+]([O-])c2nc(N)nc(N)c2n1)c1ccc(OC)cc1	169334031	KEWDQZOCZWSADG-UHFFFAOYSA-N	341.375	0.858	10	1	ECCF	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1N=[N+]=[N-]	1857648853	KSACWSAOWIMDGY-KJWHEZOQSA-N	336.348	0.465	10	1	ECCF	
CC(=O)N1CCN(c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)CC1	49068320	BFXMSYKSOLJTDO-UHFFFAOYSA-N	349.303	0.725	10	1	ECCF	
COc1cc(OC)c2c(c1O)C(=O)[C@H]1C[C@@](O)(OC)OC[C@H]1C2=O	238773825	CMNSGXGAENGZDE-BVEWNFNHSA-N	338.312	0.734	10	1	ECCF	
CC[C@@]1(Cl)C(=O)N=C(O)N([C@@H]2C[C@@H](O)[C@@H](CO)O2)[C@H]1N=[N+]=[N-]	17214659	NAQLHCNWTNZPLH-NFQFAKNOSA-N	333.732	0.235	10	1	ECCF	
O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@H]1O)C1CCCC1	2356459681	VUNPBNNYCOFATJ-HYVNUMGLSA-N	334.416	0.917	10	1	ECCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)C[C@@H](O)[C@H]1O	238778397	WKLWFHNILDKQCY-FDRPLAANSA-N	338.312	0.239	10	1	ECCF	
CCO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)Cl	40802419	OINZMZHAOLGEAL-RWTAZIOVSA-N	347.759	0.685	10	1	ECCF	
CCOC(=O)[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@H](O)C(=O)O	2356549521	FGFCJMPHDKRZBS-QWHCGFSZSA-N	340.284	0.031	10	1	ECCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@]2(O)C[C@@H](O)[C@@H]1C(=O)O2	238785659	PKKZYCQQKWJZTN-NXLLHMKUSA-N	336.296	0.039	10	1	ECCF	
C[C@]1(Cl)C(=O)NC(=O)N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[C@@H]1N=[N+]=[N-]	299815670	WXLBTVDTGAHQTI-NDMSHEEUSA-N	344.719	0.958	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1C[C@@]2(O)C[C@H](O)[C@H]1C(=O)O2	2356683304	PKKZYCQQKWJZTN-CAVOSLQRSA-N	336.296	0.039	10	1	ECCF	
O=C(O)C1=C/C(=C\C=[N+]2\CCc3cc(O)c(O)cc32)C[C@H](C(=O)O)N1	62592130	GHQCCRRSVBDNAW-GFCCVEGCSA-O	345.331	0.710	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)C=C(C(=O)O)C[C@@H]1O	2356423339	VTURJKQJEXSKNY-KCQAQPDRSA-N	336.296	0.159	10	1	ECCF	
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)[C@@H]2CC(C)=C(C)C[C@@H]2[C@@H]1O	105505001	JBRLCDUTRGXQKV-WDMOLILDSA-N	335.360	0.313	10	1	ECCF	
C[C@H]1C(/C=C/c2cccc[n+]2C)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	26275056	SOAOIQDPIOFJOD-RBDSIQFVSA-O	329.376	0.721	10	1	ECCF	
CCOC(=O)[C@H](O)[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356615362	BZXWUTIVTQBIHN-OLZOCXBDSA-N	340.284	0.031	10	1	ECCF	
O=C(c1ccc(O)c(O)c1)[C@H](O)C[C@@]1(c2ccc(O)c(O)c2)O[C@H]1O	96085387	ZQMYSZALBVRKFN-OIISXLGYSA-N	348.307	0.687	10	1	ECCF	in-vitro
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1[C@@H](O)CC(C(=O)O)=C[C@H]1O	230077665	VTURJKQJEXSKNY-RYNFYGOPSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
COc1cc(OC)c2c(c1O)C(=O)[C@@H]1C[C@](O)(OC)OC[C@H]1C2=O	2356675009	CMNSGXGAENGZDE-STPJVMRTSA-N	338.312	0.734	10	1	ECCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C=C[C@@](O)(C(=O)O)C[C@H]1O	45394491	ABRBMNXRCJJZSF-ZAEWNQSVSA-N	336.296	0.159	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C=C(C(=O)O)C[C@H]1O	2356423340	VTURJKQJEXSKNY-UMVBOHGHSA-N	336.296	0.159	10	1	ECCF	
CCO[C@@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	6411117	OINZMZHAOLGEAL-QQGIPPOESA-N	347.759	0.685	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)C[C@H](O)[C@@H]1O	2356522087	WKLWFHNILDKQCY-BWUZBNCSSA-N	338.312	0.239	10	1	ECCF	
O=C(O)CCO[P@](=O)(O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O	1857534822	YMOZNVCMGDJVMP-QMMMGPOBSA-N	349.232	0.275	10	1	ECCF	
O=C(O)CNC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O	103243254	OIPNRCYPAOGXOQ-UHFFFAOYSA-N	325.276	0.982	10	1	ECCF	
O=C(c1ccc(O)c(O)c1)[C@@H](O)C[C@@]1(c2ccc(O)c(O)c2)O[C@@H]1O	238775933	ZQMYSZALBVRKFN-XIRDDKMYSA-N	348.307	0.687	10	1	ECCF	
COc1cc(OC)c2c(c1O)C(=O)[C@@H]1C[C@](O)(OC)OC[C@@H]1C2=O	2356675007	CMNSGXGAENGZDE-BJLCURGVSA-N	338.312	0.734	10	1	ECCF	
CO[C@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)Cl	27435340	GEKYZSAIEIUJRJ-FPZFGCLGSA-N	333.732	0.499	10	1	ECCF	
CC(=O)OC[C@@H]1O[C@H](n2ccc(-n3cncn3)nc2=O)C[C@H]1N=[N+]=[N-]	105429368	SGSTZVCBHMEELE-SCVCMEIPSA-N	346.307	0.354	10	1	ECCF	
CN(C)/C=C1\SC(=S)N(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)C1=O	195393624	NNSTYYQFKPMQNE-KWHMVYTOSA-N	349.437	0.972	10	1	ECCF	
[N-]=[N+]=N[C@]1(CO)O[C@@H](c2ccc3c(N)nc(F)nn23)[C@H](F)[C@@H]1O	473135211	MKYUZMCWFISYGU-CIOUSYIGSA-N	327.251	0.220	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)C=C(C(=O)O)C[C@@H]1O	13382470	VTURJKQJEXSKNY-KEAYRXEWSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
COC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(C)=O	42889234	UISLQRSCXUTECX-LBPRGKRZSA-N	338.360	0.676	10	1	ECCF	
CO[C@@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Cl	17198160	GEKYZSAIEIUJRJ-OENYITGBSA-N	333.732	0.499	10	1	ECCF	
CO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)Cl	27435344	GEKYZSAIEIUJRJ-NCGICRJXSA-N	333.732	0.499	10	1	ECCF	
C[C@@H](C(=O)O)N1Cc2c(cc3c(c2O)C[C@@H]([C@@H](C)C(=O)O)O3)C1=O	13896072	NMWBQDUMSFMKDB-BUYFANAVSA-N	335.312	0.845	10	1	ECCF	
O=C1NC(=S)N=C(O)/C1=C/NNC(=S)Nc1ccc(F)cc1	96930160	QAZQHVMRLODQDE-UHFFFAOYSA-N	339.377	0.872	10	1	ECCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc([C@H](O)[C@@H](O)CO)[nH]c21	586892816	WBCFTNPSAFUOJO-YVEFUNNKSA-N	338.319	0.725	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)OC1(C(=O)O)C[C@H](O)C[C@@H](O)C1	2356347537	IQRPXVABWMLCMZ-GHMZBOCLSA-N	338.312	0.383	10	1	ECCF	
CSc1nc2n(n1)[C@H](c1c(O)cc(O)cc1O)C([N+](=O)[O-])=NN2	1911580306	DIIVDFWNRLCVCC-MRVPVSSYSA-N	338.305	0.722	10	1	ECCF	
CC[C@]1(Cl)C(=O)N=C(O)N([C@@H]2C[C@@H](O)[C@@H](CO)O2)[C@H]1N=[N+]=[N-]	17214656	NAQLHCNWTNZPLH-NEBGFLKFSA-N	333.732	0.235	10	1	ECCF	
CO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	6491183	GEKYZSAIEIUJRJ-CCHHUYOKSA-N	333.732	0.294	10	1	ECCF	
COc1ccc(N2CCN(CNC(=O)c3cnccn3)CC2)cc1	34809481	DSPWGTBSYUPWGW-UHFFFAOYSA-N	327.388	0.995	10	1	ECCF	
[N-]=[N+]=N[C@]1(CO)O[C@@H](n2cc(F)c3c(N)ncnc32)[C@@H](F)[C@@H]1O	73344644	ZNOVMGJEWQMBFA-JRPBRRGXSA-N	327.251	0.379	10	1	ECCF	
Cn1ccnc1CN1C(=O)CO[C@@H]2CN(Cc3ccccc3O)C[C@@H]21	2356286284	HIBCMJPJXKSCMY-GOEBONIOSA-N	342.399	0.738	10	1	ECCF	
CO[C@]12CC(=O)C(=O)C(=O)[C@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2	2356699056	AHAOMFPTZFRTPQ-IRXDYDNUSA-N	348.307	0.713	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C=C(C(=O)O)C[C@@H](O)[C@H]1O	2356514781	MRDAXWGGWWDUKL-UMVBOHGHSA-N	336.296	0.159	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CCP(=O)(O)O)O2)c(=O)[nH]c1=O	26956336	BCFAOZSYFUNSAJ-HLTSFMKQSA-N	345.252	0.379	10	1	ECCF	
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2[C@H]1O	5836962	JBRLCDUTRGXQKV-UHIISALHSA-N	335.360	0.313	10	1	ECCF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2O)[C@@H]1O	2356295071	FNRMBHNENHHENH-XAJHFOFHSA-N	331.372	0.713	10	1	ECCF	
O=C(c1ccc(O)c(O)c1)[C@@H](O)C[C@]1(c2ccc(O)c(O)c2)O[C@H]1O	96085390	ZQMYSZALBVRKFN-USXIJHARSA-N	348.307	0.687	10	1	ECCF	in-vitro
CC(C)Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1	222201924	NQUPJUSZNWRZMT-UXCLJVHYSA-N	328.304	0.290	10	1	ECCF	
CC(=O)N[C@@H]1[C@@H](CO)O[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])[C@H]1O	27310052	GXZCSBQPPGAHQC-ARILJUKYSA-N	336.348	0.465	10	1	ECCF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3O)[C@H]2O)c1	2356563142	RJJGFAJANFVFFF-HMDCTGQHSA-N	331.372	0.713	10	1	ECCF	
[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)O[C@@H]1CO	32036777	SDEMSBKKKSIBGB-DJLDLDEBSA-N	331.340	0.942	10	1	ECCF	
O=C(c1ccc(O)c(O)c1)[C@@H](O)C[C@@]1(c2ccc(O)c(O)c2)O[C@H]1O	96085388	ZQMYSZALBVRKFN-UAGQMJEPSA-N	348.307	0.687	10	1	ECCF	in-vitro
O=C(O)C=CC1=C[C@H]2[C@H](O)[C@H]3OC(=O)[C@@H]([C@@H]13)[C@@H]2c1ccc(O)c(O)c1	2356414567	ZIRJVLNTBLCQPC-ODPCLMIRSA-N	344.319	0.911	10	1	ECCF	
CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1N=NN	2356853177	BNULNRJQTZJUIR-DBWOOVFOSA-N	336.348	0.017	10	1	ECCF	
CN(C)c1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](N3CCCC3)[C@H]2O)cc1	2356804283	ABGDBQAUTGTETQ-GFEQUFNTSA-N	347.459	0.791	10	1	ECCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O	14919098	QMPHZIPNNJOWQI-UXHORKNWSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
CC1(C)O[C@@H]2O[C@@H](COC(=O)C=[N+]=[N-])[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1	195515508	UVTZNVOXSRSBJE-NLTWPBFGSA-N	328.321	0.227	10	1	ECCF	
CSc1nc2n(n1)[C@@H](c1ccc(O)c(O)c1O)C([N+](=O)[O-])=NN2	1911581045	ATJJMFIOQDTDOL-LURJTMIESA-N	338.305	0.722	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O	14919086	QMPHZIPNNJOWQI-RYNFYGOPSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
N=C(N)NNS(=O)(=O)c1ccc(/N=N/C2=C(N)N=NC2=N)cc1	14965706	ZKGHNIKWYZXVNB-VNVSJKAVSA-N	336.341	0.018	10	1	ECCF	
CCOC(=O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](O)C(=O)O	2356549520	FGFCJMPHDKRZBS-OLZOCXBDSA-N	340.284	0.031	10	1	ECCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)[C@@H]2O	587834857	UGLAYXWLPONOGY-CNYHCVTLSA-N	328.137	0.830	10	1	ECCF	
CC[C@]1(Cl)C(=O)NC(=O)N([C@@H]2C[C@H](O)[C@@H](CO)O2)[C@@H]1N=[N+]=[N-]	254134323	NAQLHCNWTNZPLH-SSPLTPSTSA-N	333.732	0.030	10	1	ECCF	
O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2cc(O)c(O)cc2C1=O	28967018	UHNBPWWIHMRHBY-UHFFFAOYSA-N	342.263	0.676	10	1	ECCF	
CCOC(=O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@H](O)C(=O)O	2356549522	FGFCJMPHDKRZBS-STQMWFEESA-N	340.284	0.031	10	1	ECCF	
COc1cc2c3c(c1)O[C@@](C=[N+]=[N-])(CC[C@H](N)C(=O)O)[C@@H](C2)C3=O	587434453	VNHDJILIYCPDOI-XMZIXOGTSA-N	331.328	0.674	10	1	ECCF	
O=C(O)C=CC1=C[C@@H]2[C@H](c3ccc(O)c(O)c3)[C@H]3C(=O)O[C@@H]([C@H]13)[C@@H]2O	2356414569	ZIRJVLNTBLCQPC-PVNVIMQOSA-N	344.319	0.911	10	1	ECCF	
CO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@]1(C)Cl	6499872	GEKYZSAIEIUJRJ-IREMQWHZSA-N	333.732	0.294	10	1	ECCF	
COC(=O)[C@H](O)Cc1cc(O)c(O)cc1C(=O)c1ccc(O)c(O)c1	238785263	VMDGUXGKMUQMRK-OAHLLOKOSA-N	348.307	0.816	10	1	ECCF	
Cc1cc(C)c(C2C(=O)N3CCS(=O)(=O)CCN3C2=O)c(C)c1	103272832	FMLMKFHPHGITMS-UHFFFAOYSA-N	336.413	0.710	10	1	ECCF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)C(=O)[C@@H]2O	587605909	BOGCDIVWOCJDHR-XNJJOIOASA-N	326.260	0.605	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1[C@@H](O)CC(C(=O)O)=C[C@H]1O	2356423341	VTURJKQJEXSKNY-VNHYZAJKSA-N	336.296	0.159	10	1	ECCF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3c(O)nc(N)nc3[nH]2)c1	586948368	OGIBBRDOGINWHQ-UHFFFAOYSA-N	336.333	0.385	10	1	ECCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCO)c1=O	31904739	JPGYCFTWHZBFGP-QJPTWQEYSA-N	339.352	0.050	10	1	ECCF	
Nc1ccc(CNC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	1857569824	WFJPCFXBNDWOKM-YXAMBPQSSA-N	327.384	0.916	10	1	ECCF	
O=[N+]([O-])C1=NN=C2N=C(C(F)(F)F)NN2[C@@H]1c1ccc(O)cc1O	1911574801	FUZDPTZRKZUNCR-SSDOTTSWSA-N	344.209	0.880	10	1	ECCF	
CS(=O)(=O)Nc1ccc(O)c(-c2nc3c(O)nc(O)nc3[nH]2)c1	586949051	YGGILJPCLVJNHL-UHFFFAOYSA-N	337.317	0.508	10	1	ECCF	
CC[C@]1(Cl)C(=O)N=C(O)N([C@@H]2C[C@H](O)[C@H](CO)O2)[C@H]1N=[N+]=[N-]	5823974	NAQLHCNWTNZPLH-FMUFZJFTSA-N	333.732	0.235	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1CC(C(=O)O)=C[C@H](O)[C@H]1O	14919088	QMPHZIPNNJOWQI-KEAYRXEWSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C1(N)CCCCC1	43172124	ZBALJWCDCQCQRC-LBPRGKRZSA-N	336.388	0.960	10	1	ECCF	
CC(=O)N[C@@H]1CN(CCCCCCCN=[N+]=[N-])[C@H](CO)[C@H](O)[C@@H]1O	62260436	HDKUFTOXGUSYEP-TUVASFSCSA-N	343.428	0.150	10	1	ECCF	
CC(C)N/[N+]([O-])=N/OCCS(=O)(=O)NOCc1ccccc1	95578690	FDGOBVLSKBVFGC-UHFFFAOYSA-N	332.382	0.845	10	1	ECCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC(C(=O)O)=C[C@@H](O)[C@@H]1O	13382476	QMPHZIPNNJOWQI-FFIQSSFUSA-N	336.296	0.159	10	1	ECCF	in-man
C[C@@H](c1ccc(C(=O)[n+]2ccc[nH]2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1	101796675	NLMHFUCMGKDHQU-RCBQFDQVSA-O	345.398	0.992	10	1	ECCF	
CCO[C@@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Cl	17221571	OINZMZHAOLGEAL-UXHJSXIWSA-N	347.759	0.889	10	1	ECCF	
[N-]=[N+]=NC[C@]1(O)CO[C@H](CNC(=O)c2ccccc2Cl)[C@H]1O	1772642015	NICDEHXMCUCCOW-WZRBSPASSA-N	326.740	0.871	10	1	ECCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(Cc2ccoc2)c1=O	29329199	LCUCBLTYBZNIAH-XQQFMLRXSA-N	347.331	0.918	10	1	ECCF	
O=[N+]([O-])c1ccc(O/N=[N+](/[O-])N2CCCNCC2)c([N+](=O)[O-])c1	102785612	JCBQUWJFNAYRGL-GHRIWEEISA-N	326.269	0.970	10	1	ECCF	
O=[N+]([O-])C1=NN=C2N=C(C(F)(F)F)NN2[C@H]1c1ccc(O)c(O)c1	1911580960	VIMIAPLIIGBXEH-ZETCQYMHSA-N	344.209	0.880	10	1	ECCF	
CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccc(S(N)(=O)=O)cc1	102494640	GFLQGDFQSKXCKU-IRUFBXEESA-N	340.390	0.248	10	1	ECCF	
CCOC(=O)[C@@H](O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356615363	BZXWUTIVTQBIHN-QWHCGFSZSA-N	340.284	0.031	10	1	ECCF	
O=C(NCCNC[C@H](O)COc1ccccc1)c1ccc(O)c(O)c1	28756241	ONQQOYBAGLMEHS-AWEZNQCLSA-N	346.383	0.857	10	1	ECCF	
COc1c(O)c(O)c(C)c2c1OC(=O)[C@]2(C)NC(=O)C=CC(=O)O	2356347852	ZWIHLCKHOMJFNY-OAHLLOKOSA-N	337.284	0.306	10	1	ECCF	
CO[C@@]12CC(=O)C(=O)C(=O)[C@@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2	2356699055	AHAOMFPTZFRTPQ-IAGOWNOFSA-N	348.307	0.713	10	1	ECCF	
O=C1N[C@@H](Cc2ccc(O)c(O)c2)C(=O)N[C@H]1Cc1ccc(O)cc1	95920740	OCFXXSJPAMPFJD-KBPBESRZSA-N	342.351	0.572	10	1	ECCF	in-vitro
COc1cc2c3c(c1)O[C@](C=[N+]=[N-])(CC[C@H](N)C(=O)O)[C@@H](C2)C3=O	587434452	VNHDJILIYCPDOI-MMPTUQATSA-N	331.328	0.674	10	1	ECCF	
CO[C@@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	5723223	GEKYZSAIEIUJRJ-TVCFDAGJSA-N	333.732	0.294	10	1	ECCF	
O=C(NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@@H]1O)C1CCCC1	2356459683	VUNPBNNYCOFATJ-XIRDDKMYSA-N	334.416	0.917	10	1	ECCF	
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2[C@@H]1O	105504998	JBRLCDUTRGXQKV-GYSYKLTISA-N	335.360	0.313	10	1	ECCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)[C@@H]2O	587835954	YUYQOESOMUOFDV-CNYHCVTLSA-N	328.137	0.830	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O	13523633	QMPHZIPNNJOWQI-QSFPHMASSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
Cn1ccnc1CN1C(=O)CO[C@@H]2CN(Cc3ccccc3O)C[C@H]21	2356286283	HIBCMJPJXKSCMY-GDBMZVCRSA-N	342.399	0.738	10	1	ECCF	
O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2cccc(O)c2C1=O	28967009	HJZYFKBXPSLSMF-UHFFFAOYSA-N	326.264	0.970	10	1	ECCF	
Nc1ccc(CNC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	1857569822	WFJPCFXBNDWOKM-APYUEPQZSA-N	327.384	0.916	10	1	ECCF	
O=C(O)C=CC1=C[C@H]2[C@@H](O)[C@H]3OC(=O)[C@@H]([C@@H]13)[C@@H]2c1ccc(O)c(O)c1	2356414566	ZIRJVLNTBLCQPC-CTEAXKKOSA-N	344.319	0.911	10	1	ECCF	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(N(C)C)cc1	169353683	RDJBPWCOLAWIAZ-ZIAGYGMSSA-N	346.387	0.595	10	1	ECCF	
CSc1nc2n(n1)[C@@H](c1c(O)cc(O)cc1O)C([N+](=O)[O-])=NN2	1911580309	DIIVDFWNRLCVCC-QMMMGPOBSA-N	338.305	0.722	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@]1(C(=O)O)C[C@@H](O)C[C@@H](O)C1	2356347535	IQRPXVABWMLCMZ-CDMJZVDBSA-N	338.312	0.383	10	1	ECCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC(C(=O)O)=C[C@H](O)[C@H]1O	14919099	QMPHZIPNNJOWQI-QKNFAMLRSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
[N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(N4CCC4)c32)O[C@@H]1CO	96933224	DYAUCGLJJHRMHO-DJLDLDEBSA-N	331.340	0.577	10	1	ECCF	
N[C@@H](CSc1ccc(SC[C@H](N)C(=O)O)c(O)c1O)C(=O)O	27741279	YPYGDSVKTHEUMF-WDSKDSINSA-N	348.402	0.106	10	1	ECCF	
CN1CCc2cn(C)c3c2=C1C1=C(c2ccc(O)cc2)C=N[C@H]1C=3O	2356810109	AWNKCFWBZUXERM-QGZVFWFLSA-N	333.391	0.913	10	1	ECCF	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(N(C)C)cc1	169353684	RDJBPWCOLAWIAZ-KBPBESRZSA-N	346.387	0.595	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)C=C(C(=O)O)C[C@H]1O	13382468	VTURJKQJEXSKNY-UDUSSJJVSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
COC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1O	26732210	BNVNOCXKNMFFEC-GOEBONIOSA-N	344.367	0.998	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)C=C(C(=O)O)C[C@H]1O	2356423338	VTURJKQJEXSKNY-GZBFAFLISA-N	336.296	0.159	10	1	ECCF	
O=C(c1c(O)cc(O)cc1O)[C@H](O)[C@H](O)c1cc(O)c(O)c(O)c1	14616610	ZOKIDPTZJHTZQM-IUODEOHRSA-N	338.268	0.197	10	1	ECCF	biogenic
O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCCNCC2)c([N+](=O)[O-])c1	43122815	JCBQUWJFNAYRGL-LGMDPLHJSA-N	326.269	0.970	10	1	ECCF	
CC(=O)OC[C@H]1O[C@H](n2ccc(-n3cncn3)nc2=O)C[C@@H]1N=[N+]=[N-]	16942624	SGSTZVCBHMEELE-UMNHJUIQSA-N	346.307	0.354	10	1	ECCF	
CC1(C)O[C@H]2[C@@H]3NCc4c(cc5c(c4O)OCO5)C3=C[C@H](O)[C@H]2O1	40897311	OLCOUKLDIJVTFB-SFXCNKRSSA-N	333.340	0.871	10	1	ECCF	
Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)NC1=O	104033799	SFWRNQLOTDZVRJ-UHFFFAOYSA-N	328.353	0.388	10	3	ECCF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3O)[C@H]2O)c1	2356563144	RJJGFAJANFVFFF-UUAJXVIYSA-N	331.372	0.713	10	1	ECCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@H](C(=O)O)C[C@H](O)[C@H]1O	238778364	WKLWFHNILDKQCY-FEOPRSGHSA-N	338.312	0.239	10	1	ECCF	
CSc1nc2n(n1)[C@H](c1ccc(O)c(O)c1O)C([N+](=O)[O-])=NN2	1911581047	ATJJMFIOQDTDOL-ZCFIWIBFSA-N	338.305	0.722	10	1	ECCF	
CC(=O)N[C@@H]1CN(CCCCCCCN=[N+]=[N-])[C@@H](CO)[C@@H](O)[C@@H]1O	169687013	HDKUFTOXGUSYEP-LXTVHRRPSA-N	343.428	0.150	10	1	ECCF	
C[C@]1(Cl)C(=O)NC(=O)N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[C@H]1N=[N+]=[N-]	299815669	WXLBTVDTGAHQTI-CMXUBSHPSA-N	344.719	0.958	10	1	ECCF	
O=C1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H]1O	587605910	BOGCDIVWOCJDHR-XQAQDONZSA-N	326.260	0.605	10	1	ECCF	
CO[C@]12CC(=O)C(=O)C(=O)[C@@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2	2356699057	AHAOMFPTZFRTPQ-SJORKVTESA-N	348.307	0.713	10	1	ECCF	
O=C(O)C1=CC(=CCN2CCc3cc(O)c(O)cc32)C[C@H](C(=O)O)N1	2356850044	PZZYMIJREUHEGL-GFCCVEGCSA-N	346.339	0.802	10	1	ECCF	
CCOC(=O)[C@H](O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	238732663	BZXWUTIVTQBIHN-LOWFTVKWSA-N	340.284	0.031	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@@H]1O	13382465	QMPHZIPNNJOWQI-NBMPGQSTSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H](OCC(=O)O)CO[C@H]32)cc1	2356851774	QJRKWOUEOPIYLF-YQFWSFKMSA-N	336.388	0.478	10	1	ECCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)CC(C(=O)O)=C[C@H]1O	165599303	VTURJKQJEXSKNY-FFIQSSFUSA-N	336.296	0.159	10	1	ECCF	
CC(=O)N[C@H]1CN(CCCCCCCN=[N+]=[N-])[C@H](CO)[C@H](O)[C@@H]1O	62260437	HDKUFTOXGUSYEP-YJNKXOJESA-N	343.428	0.150	10	1	ECCF	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(N(C)C)cc1	169353682	RDJBPWCOLAWIAZ-UONOGXRCSA-N	346.387	0.595	10	1	ECCF	
C[C@@H](C(=O)O)[C@H]1Cc2c(cc3c(c2O)CN([C@H](C)C(=O)O)C3=O)O1	103291165	NMWBQDUMSFMKDB-OPVBNTEQSA-N	335.312	0.845	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)C[C@H](C(=O)O)C[C@H]1O	2356651556	RPMJUNLURDWOGV-WSJLJYKGSA-N	338.312	0.239	10	1	ECCF	
CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@H](OCC(=O)O)CO[C@@H]32)cc1	2356851772	QJRKWOUEOPIYLF-MUIFIZLQSA-N	336.388	0.478	10	1	ECCF	
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2[C@@H]1O	5836984	JBRLCDUTRGXQKV-MJVIPROJSA-N	335.360	0.313	10	1	ECCF	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](N=[N+]=[N-])[C@@H]1O	27307629	SQUQZDKLBHFVGC-ARILJUKYSA-N	336.348	0.465	10	1	ECCF	
COc1c(O)c(O)c(C)c2c1OC(=O)[C@@]2(C)NC(=O)C=CC(=O)O	2356347851	ZWIHLCKHOMJFNY-HNNXBMFYSA-N	337.284	0.306	10	1	ECCF	
O=C(NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@H]1O)C1CCCC1	2356459680	VUNPBNNYCOFATJ-BHYGNILZSA-N	334.416	0.917	10	1	ECCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)[C@H]2O	587835957	YUYQOESOMUOFDV-OYCAYGIISA-N	328.137	0.830	10	1	ECCF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2O)[C@H]1O	2356295068	FNRMBHNENHHENH-UUAJXVIYSA-N	331.372	0.713	10	1	ECCF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccc2O)[C@@H]1O	2356295066	FNRMBHNENHHENH-NRKLIOEPSA-N	331.372	0.713	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)C[C@@H](O)[C@H]1O	2356522090	WKLWFHNILDKQCY-QGMIFYJMSA-N	338.312	0.239	10	1	ECCF	
O=C(O)c1cc(O)c(O)c(O)c1-c1c(C(=O)O)cc(O)c(O)c1O	15274414	MFTSECOLKFLUSD-UHFFFAOYSA-N	338.224	0.984	10	1	ECCF	biogenic,in-vitro
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(Cc2ccoc2)c1=O	6521447	LCUCBLTYBZNIAH-YNEHKIRRSA-N	347.331	0.918	10	1	ECCF	
CO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Cl	17198163	GEKYZSAIEIUJRJ-LGPRWUOZSA-N	333.732	0.499	10	1	ECCF	
CC(=O)N[C@H]1CN(CCCCCCCN=[N+]=[N-])[C@@H](CO)[C@@H](O)[C@@H]1O	169687015	HDKUFTOXGUSYEP-BYNSBNAKSA-N	343.428	0.150	10	1	ECCF	
CCN(C)c1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12	96933221	CNFMDYAJMQCZDN-DJLDLDEBSA-N	333.356	0.823	10	1	ECCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCN=[N+]=[N-])c1=O	38154469	BIVQIHPFGPURSI-GUBZILKMSA-N	336.312	0.587	10	1	ECCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(Cc2ccoc2)c1=O	40723954	LCUCBLTYBZNIAH-AVGNSLFASA-N	347.331	0.918	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1[C@@H](O)C=C(C(=O)O)C[C@H]1O	13382467	VTURJKQJEXSKNY-NFSDKPIQSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
N=c1nc(-c2ccccn2)[nH]n1-c1ncnc2c(O)c(O)c(O)cc12	653698660	WWROJFFJSVHBPL-UHFFFAOYSA-N	337.299	0.802	10	1	ECCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O	26957234	ZFOXDVZPHQPFDB-NSVNRLROSA-N	343.236	0.503	10	1	ECCF	
CN1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	35906080	TZCLLMIAZPGSSK-ATVHPVEESA-N	326.269	0.922	10	1	ECCF	
CO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	40492347	GEKYZSAIEIUJRJ-FDVWORTLSA-N	333.732	0.294	10	1	ECCF	
C[C@H](CO)Nc1nc(N)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1	45337368	PMISETCJIGCOLG-BZNPZCIMSA-N	349.355	0.160	10	1	ECCF	
O=C(CC[C@H](O)Cc1ccc(O)c(O)c1)OCOS(=O)(=O)O	95626075	YDBDCESYCNBVOY-VIFPVBQESA-N	336.318	0.102	10	1	ECCF	in-man
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCO)c1=O	31904738	JPGYCFTWHZBFGP-TUAOUCFPSA-N	339.352	0.050	10	1	ECCF	
CC(=O)N[C@H]1[C@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1N=NN	2356853179	BNULNRJQTZJUIR-FSKVPOERSA-N	336.348	0.017	10	1	ECCF	
[N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(N4CCCC4)c32)O[C@@H]1CO	96929554	NIUJTZNHTMGNOR-IVZWLZJFSA-N	345.367	0.967	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCO)c1=O	31904736	JPGYCFTWHZBFGP-UTUOFQBUSA-N	339.352	0.050	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCCCO)c1=O	6009821	JPGYCFTWHZBFGP-WOPDTQHZSA-N	339.352	0.050	10	1	ECCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCN=[N+]=[N-])c1=O	38154472	BIVQIHPFGPURSI-KXUCPTDWSA-N	336.312	0.587	10	1	ECCF	
CCOC(=O)[C@@H](O)[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356615364	BZXWUTIVTQBIHN-STQMWFEESA-N	340.284	0.031	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H]1C[C@@]2(O)C[C@@H](O)[C@H]1C(=O)O2	2356683305	PKKZYCQQKWJZTN-FAXLKDOZSA-N	336.296	0.039	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@]2(O)C[C@@H](O)[C@H]1C(=O)O2	2356683307	PKKZYCQQKWJZTN-ZNEHSRBWSA-N	336.296	0.039	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C=C(C(=O)O)C[C@H](O)[C@@H]1O	2356514778	MRDAXWGGWWDUKL-GUTXKFCHSA-N	336.296	0.159	10	1	ECCF	
NC(=O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	1857772929	NRHFHXKIUUNUNL-UHFFFAOYSA-N	344.348	0.226	10	1	ECCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCCCO)c1=O	6009819	JPGYCFTWHZBFGP-SRVKXCTJSA-N	339.352	0.050	10	1	ECCF	
O=[N+]([O-])c1ccc(ON=[N+]([O-])N2CCCNCC2)c([N+](=O)[O-])c1	195473164	JCBQUWJFNAYRGL-UHFFFAOYSA-N	326.269	0.970	10	1	ECCF	
CO[C@@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Cl	17198167	GEKYZSAIEIUJRJ-NHJAHIAPSA-N	333.732	0.499	10	1	ECCF	
Nc1ccc(CCNC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1	1857546537	LOFWPZLMJJQYEB-PYTWLRIVSA-N	341.411	0.959	10	1	ECCF	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@@H]2COC(=O)C=[N+]=[N-]	254079921	UVTZNVOXSRSBJE-RUXWNWLUSA-N	328.321	0.227	10	1	ECCF	
CCOC(=O)C1=C(N)n2c(=O)ccc(=O)n2[C@@H]1c1ccccc1O	1772655136	IJKTZMQKLGUFEI-CQSZACIVSA-N	329.312	0.009	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)OC1[C@@H](O)CC(C(=O)O)C[C@@H]1O	2356651557	RPMJUNLURDWOGV-WWKSYDEISA-N	338.312	0.239	10	1	ECCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc([C@H](O)[C@H](O)CO)[nH]c21	586892815	WBCFTNPSAFUOJO-SJKOYZFVSA-N	338.319	0.725	10	1	ECCF	
COc1cc(O)cc(O)c1C(=O)[C@H](O)[C@H](O)c1ccc(O)c(O)c1	149244793	PWZYYCLVFFWJDN-GDBMZVCRSA-N	336.296	0.795	10	1	ECCF	
O=C1c2ccc(CN(CCO)CCO)cc2C(=O)c2nccnc21	28238951	DJZMLJLCVSSKRR-UHFFFAOYSA-N	327.340	0.039	10	1	ECCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C=C[C@H]1O	45372812	GADXMSDCLJZHDQ-PNHXXCCASA-N	336.296	0.159	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C=C(C(=O)O)C[C@@H](O)[C@@H]1O	2356514780	MRDAXWGGWWDUKL-NFAWXSAZSA-N	336.296	0.159	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1CC(C(=O)O)=C[C@@H](O)[C@@H]1O	13382466	QMPHZIPNNJOWQI-GOUZZQGOSA-N	336.296	0.159	10	1	ECCF	in-man
O=C(C=Cc1ccc(O)c(O)c1)OC1(C(=O)O)C[C@@H](O)C[C@H](O)C1	2356347539	IQRPXVABWMLCMZ-QWRGUYRKSA-N	338.312	0.383	10	1	ECCF	
CC[C@]1(Cl)C(=O)N=C(O)N([C@@H]2C[C@@H](O)[C@@H](CO)O2)[C@@H]1N=[N+]=[N-]	17214651	NAQLHCNWTNZPLH-JRBRYBSUSA-N	333.732	0.235	10	1	ECCF	
O=[N+]([O-])C1=NN=C2N=C(C(F)(F)F)NN2[C@H]1c1ccc(O)cc1O	1911574802	FUZDPTZRKZUNCR-ZETCQYMHSA-N	344.209	0.880	10	1	ECCF	
CN1C(=O)C(=CNc2cc(C(=O)O)ccc2C(=O)O)C(=O)N(C)C1=O	49111887	CKWMBONXYBQEDZ-UHFFFAOYSA-N	347.283	0.429	10	1	ECCF	
C[C@@H](CO)Nc1nc(N)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1	45337366	PMISETCJIGCOLG-RBXMUDONSA-N	349.355	0.160	10	1	ECCF	
CC(=O)N1C[C@H]2COCCN2C2(CN(Cc3ccccc3O)C2)C1	2356288267	ZLOHQKSXQZQJEN-INIZCTEOSA-N	331.416	0.510	10	1	ECCF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3O)[C@@H]2O)c1	2356563145	RJJGFAJANFVFFF-XAJHFOFHSA-N	331.372	0.713	10	1	ECCF	
CN(c1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12)C1CC1	96933223	UVTNOVLQMDHTRQ-IVZWLZJFSA-N	345.367	0.966	10	1	ECCF	
COc1cc(O)c2c(c1)C(=O)c1cc(CNCCO)cc(O)c1C2=O	29341431	FFSMFALNVRBERZ-UHFFFAOYSA-N	343.335	0.964	10	1	ECCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CP(=O)(O)O)O2)c(N)nc1=O	27523384	FHRDAIUTLVEUTA-BWZBUEFSSA-N	330.241	0.278	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C=C(C(=O)O)C[C@H]1O	238785881	VTURJKQJEXSKNY-QSFPHMASSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C=C(C(=O)O)C[C@@H](O)[C@@H]1O	238787898	MRDAXWGGWWDUKL-NBMPGQSTSA-N	336.296	0.159	10	1	ECCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCN=[N+]=[N-])c1=O	29341249	BIVQIHPFGPURSI-OPRDCNLKSA-N	336.312	0.587	10	1	ECCF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3O)[C@@H]2O)c1	2356563143	RJJGFAJANFVFFF-NRKLIOEPSA-N	331.372	0.713	10	1	ECCF	
COc1cc(OC)c2c(c1O)C(=O)[C@@H]1C[C@@](O)(OC)OC[C@@H]1C2=O	2356675010	CMNSGXGAENGZDE-WLOPVIGXSA-N	338.312	0.734	10	1	ECCF	
COC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1O	26732206	BNVNOCXKNMFFEC-HOCLYGCPSA-N	344.367	0.998	10	1	ECCF	
CC(=O)N[C@@H]1[C@H](N=NN)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O	2356853178	BNULNRJQTZJUIR-DXUDUQDWSA-N	336.348	0.017	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1C[C@H](C(=O)O)C[C@H](O)[C@H]1O	238741183	WKLWFHNILDKQCY-CWTXWWNVSA-N	338.312	0.239	10	1	ECCF	
CNCCn1cc(CCN(C)C)c2c1C(=O)c1cnccc1C2=O	71341652	OJVFKYPJGLKZFZ-UHFFFAOYSA-N	326.400	0.982	10	1	ECCF	
COc1cc(OC)c2c(c1O)C(=O)[C@@H]1C[C@@](O)(OC)OC[C@H]1C2=O	2356675008	CMNSGXGAENGZDE-MDZKRCCYSA-N	338.312	0.734	10	1	ECCF	
[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NC3CC3)nc2=O)[C@@H](F)[C@@H]1O	222197396	JTDLRBWKBFDBQW-UXCLJVHYSA-N	326.288	0.044	10	1	ECCF	
Nc1ccc(CN2C(=O)c3cccn3[C@@]3(CC(O)=NC3=O)C2=O)cc1	13781463	NHQRRKJEDMETSE-QGZVFWFLSA-N	338.323	0.835	10	1	ECCF	
O=C(O)c1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O	238758006	QSMYTWSLEGVVIS-UHFFFAOYSA-N	344.231	0.975	10	1	ECCF	
CCOC(=O)[C@H](O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356615361	BZXWUTIVTQBIHN-CHWSQXEVSA-N	340.284	0.031	10	1	ECCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CCP(=O)(O)O)O2)c(=O)[nH]c1=O	26956357	BCFAOZSYFUNSAJ-DJLDLDEBSA-N	345.252	0.379	10	1	ECCF	
CN(C)c1ccc(CN[C@@H]2CO[C@H]3[C@H]2OC[C@H]3OCC(=O)O)cc1	2356851773	QJRKWOUEOPIYLF-TXCZRRACSA-N	336.388	0.478	10	1	ECCF	
Nc1ccc(CCNC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1	1857546538	LOFWPZLMJJQYEB-WRFANHODSA-N	341.411	0.959	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCN=[N+]=[N-])c1=O	38154471	BIVQIHPFGPURSI-UTLUCORTSA-N	336.312	0.587	10	1	ECCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C(=O)[C@@H]2O	587835955	YUYQOESOMUOFDV-OFYKQHLOSA-N	328.137	0.830	10	1	ECCF	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(N(C)C)cc1	169353685	RDJBPWCOLAWIAZ-KGLIPLIRSA-N	346.387	0.595	10	1	ECCF	
O=C1CC[C@@H](Cc2cc(O)c(O)c(OCOS(=O)(=O)O)c2)O1	95626139	KDFRMSXAKYPTNJ-QMMMGPOBSA-N	334.302	0.502	10	1	ECCF	in-man
Cc1cn([C@H]2C[C@H](Cc3ccc(O)c(O)c3)[C@@H](CO)O2)c(=O)nc1O	1772570838	LLMWUTFAQPISME-NILFDRSVSA-N	348.355	0.807	10	1	ECCF	
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2[C@@H]1O	5836972	JBRLCDUTRGXQKV-SUNKGSAMSA-N	335.360	0.313	10	1	ECCF	
Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)c1c(O)cccc1C3=O	40392238	KGCFXHNQGJRPDI-UHFFFAOYSA-N	337.291	0.113	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)OC1[C@H](O)CC(C(=O)O)C[C@H]1O	2356651558	RPMJUNLURDWOGV-WYHSEJQZSA-N	338.312	0.239	10	1	ECCF	
CN(C)c1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@@H](N3CCCC3)[C@@H]2O)cc1	2356804282	ABGDBQAUTGTETQ-FQBWVUSXSA-N	347.459	0.791	10	1	ECCF	
CN1CCc2cn(C)c3c2=C1C1=C(c2ccc(O)cc2)C=N[C@@H]1C=3O	2356810108	AWNKCFWBZUXERM-KRWDZBQOSA-N	333.391	0.913	10	1	ECCF	
NS(=O)(=O)c1ccc(N=Nc2nc3nc(O)nc(O)c3[nH]2)cc1	261183549	WRIWGGIOJCHIRO-UHFFFAOYSA-N	335.305	0.827	10	1	ECCF	
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C	1772655473	DBAUBHLOZTURGG-STQMWFEESA-N	326.397	0.446	10	1	ECCF	
CO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	5723226	GEKYZSAIEIUJRJ-DNWCPZERSA-N	333.732	0.294	10	1	ECCF	
CCOC(=O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](O)C(=O)O	238758699	FGFCJMPHDKRZBS-LOWFTVKWSA-N	340.284	0.031	10	1	ECCF	
B[P@](=O)(O)CC[C@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@@H]1N=[N+]=[N-]	299849045	WPBDNBUYLNAHLF-DJLDLDEBSA-N	341.073	0.432	10	1	ECCF	
CO[C@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Cl	17198171	GEKYZSAIEIUJRJ-AMFMTJJISA-N	333.732	0.499	10	1	ECCF	
CCOC(=O)[C@H]1OC(=O)c2cc(O)c(O)c(O)c2[C@@H]1CC(=O)OC	1857752246	QFSOCWHXGDTDFL-IYQDAUBNSA-N	340.284	0.552	10	1	ECCF	
O=C(c1ccc(O)c(O)c1)[C@H](O)C[C@]1(c2ccc(O)c(O)c2)O[C@H]1O	96085389	ZQMYSZALBVRKFN-DJIMGWMZSA-N	348.307	0.687	10	1	ECCF	in-vitro
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1[C@@H](O)C=C(C(=O)O)C[C@@H]1O	13382469	VTURJKQJEXSKNY-LGHPVAMFSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CCP(=O)(O)O)O2)c(=O)[nH]c1=O	26956342	BCFAOZSYFUNSAJ-IWSPIJDZSA-N	345.252	0.379	10	1	ECCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CP(=O)(O)O)O2)c(N)nc1=O	27523386	FHRDAIUTLVEUTA-XLPZGREQSA-N	330.241	0.278	10	1	ECCF	
CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/c1ccc(O)c(O)c1	26997841	WVEMNYMWLRIKNU-VMAOHDMTSA-N	345.442	0.657	10	1	ECCF	
O=C1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@@H]1O	587605908	BOGCDIVWOCJDHR-UXEPBGEESA-N	326.260	0.605	10	1	ECCF	
Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)N(C)C(=O)N(C)C1=O	137139016	PCXZTQYXFOKVQP-UHFFFAOYSA-N	340.339	0.908	10	1	ECCF	
CCOC(=O)C1=C(N)N2C(=O)CCC(=O)N2[C@H]1c1ccccc1O	1772650703	KALILMBKRIYSJC-AWEZNQCLSA-N	331.328	0.546	10	1	ECCF	
O=C1c2c(O)c(O)c(O)c(O)c2C(=O)c2c(O)c(O)c(O)c(O)c21	29564714	KOWBNNJAGJIIJW-UHFFFAOYSA-N	336.208	0.107	10	1	ECCF	biogenic
COc1cc(O)c2c(c1)C(=O)c1cc(OC)c(O)c(C(O)O)c1C2=O	85486910	YTSCPJHYZZGYMM-UHFFFAOYSA-N	346.291	0.874	10	1	ECCF	biogenic,in-vitro
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C=C(C(=O)O)C[C@H](O)[C@H]1O	2356514779	MRDAXWGGWWDUKL-GZBFAFLISA-N	336.296	0.159	10	1	ECCF	
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2[C@H]1O	299815843	JBRLCDUTRGXQKV-JTNHKYCSSA-N	335.360	0.313	10	1	ECCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCN=[N+]=[N-])c1=O	29341252	BIVQIHPFGPURSI-AEJSXWLSSA-N	336.312	0.587	10	1	ECCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](O)C[C@H](C(=O)O)C[C@@H]1O	238741953	RPMJUNLURDWOGV-HTRDSILOSA-N	338.312	0.239	10	1	ECCF	
CO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)Cl	27435335	GEKYZSAIEIUJRJ-RZBPYSQRSA-N	333.732	0.499	10	1	ECCF	
CN1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	40762719	TZCLLMIAZPGSSK-SFQUDFHCSA-N	326.269	0.922	10	1	ECCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCN=[N+]=[N-])c1=O	13605783	BIVQIHPFGPURSI-IVZWLZJFSA-N	336.312	0.587	10	1	ECCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CCP(=O)(O)O)O2)c(=O)[nH]c1=O	34277624	BCFAOZSYFUNSAJ-CIUDSAMLSA-N	345.252	0.379	10	1	ECCF	
CC(=O)OC[C@@H]1O[C@H](n2ccc(-n3cncn3)nc2=O)C[C@@H]1N=[N+]=[N-]	17142938	SGSTZVCBHMEELE-NHCYSSNCSA-N	346.307	0.354	10	1	ECCF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccc2O)[C@H]1O	2356295065	FNRMBHNENHHENH-HMDCTGQHSA-N	331.372	0.713	10	1	ECCF	
O=C(NCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O	28966871	VPPFDDYSWNACAE-UHFFFAOYSA-N	332.312	0.669	10	1	ECCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCN=[N+]=[N-])c1=O	38154470	BIVQIHPFGPURSI-LPEHRKFASA-N	336.312	0.587	10	1	ECCF	
C[C@@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)CN([C@H](C)C(=O)O)C3=O)O1	38784124	NMWBQDUMSFMKDB-AMXGMDGSSA-N	335.312	0.845	10	1	ECCF	
CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=O)C=[N+]=[N-])O[C@@H]1OC(C)(C)O[C@@H]21	195515513	UVTZNVOXSRSBJE-GQCVWLSPSA-N	328.321	0.227	10	1	ECCF	
CN(C)c1ccc(CN[C@@H]2[C@H]3CO[C@@H](O3)[C@H](N3CCCC3)[C@H]2O)cc1	2356804284	ABGDBQAUTGTETQ-QQXKLLMISA-N	347.459	0.791	10	1	ECCF	
CC1(C)O[C@H]2[C@H](COC(=O)C=[N+]=[N-])O[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1	195515509	UVTZNVOXSRSBJE-IMDBTTTGSA-N	328.321	0.227	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@]2(O)C[C@H](O)[C@H]1C(=O)O2	2356683306	PKKZYCQQKWJZTN-KLZCAUPSSA-N	336.296	0.039	10	1	ECCF	
O=C1C(=O)C(c2cc(O)c(O)c(O)c2)C(=O)C(=O)C1c1ccccc1	169720904	DYBYSLLCUYGEFX-UHFFFAOYSA-N	340.287	0.961	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)C[C@H](O)[C@H]1O	2356522088	WKLWFHNILDKQCY-MSELDCQNSA-N	338.312	0.239	10	1	ECCF	
C[C@@H](C(=O)O)N1Cc2c(cc3c(c2O)C[C@H]([C@@H](C)C(=O)O)O3)C1=O	13896077	NMWBQDUMSFMKDB-PTZCXBDSSA-N	335.312	0.845	10	1	ECCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O	40475091	ZFOXDVZPHQPFDB-RJCAHPATSA-N	343.236	0.503	10	1	ECCF	
CC[C@@]1(Cl)C(O)=NC(=O)N([C@@H]2C[C@@H](O)[C@@H](CO)O2)[C@@H]1N=[N+]=[N-]	17214653	NAQLHCNWTNZPLH-VGVCMWPDSA-N	333.732	0.871	10	1	ECCF	
O=C(CC[C@@H](O)Cc1ccc(O)c(O)c1)OCOS(=O)(=O)O	95626074	YDBDCESYCNBVOY-SECBINFHSA-N	336.318	0.102	10	1	ECCF	in-man
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)C[C@@H](O)[C@H]1O	238782952	WKLWFHNILDKQCY-MVAMZEGRSA-N	338.312	0.239	10	1	ECCF	
CCO[C@H]1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	6404060	OINZMZHAOLGEAL-WQQMMQCWSA-N	347.759	0.685	10	1	ECCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H](O)[C@H](O)CO)[nH]c21	586892801	WBCFTNPSAFUOJO-PXAZEXFGSA-N	338.319	0.725	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1CC(C(=O)O)=C[C@H](O)[C@H]1O	14919084	QMPHZIPNNJOWQI-UDUSSJJVSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCO)c1=O	31904737	JPGYCFTWHZBFGP-IJLUTSLNSA-N	339.352	0.050	10	1	ECCF	
CCOC(=O)C1=C(N)n2c(=O)ccc(=O)n2[C@H]1c1ccccc1O	1772655135	IJKTZMQKLGUFEI-AWEZNQCLSA-N	329.312	0.009	10	1	ECCF	
N[C@H](CSc1ccc(SC[C@@H](N)C(=O)O)c(O)c1O)C(=O)O	27741271	YPYGDSVKTHEUMF-PHDIDXHHSA-N	348.402	0.106	10	1	ECCF	
Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(N)(=O)=O)cc1	169688964	APIKJWQEMLZIGQ-CCEZHUSRSA-N	340.390	0.639	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C=C(C(=O)O)C[C@H]1O	14919089	VTURJKQJEXSKNY-NBMPGQSTSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O	26957226	ZFOXDVZPHQPFDB-OSRGCDQLSA-N	343.236	0.503	10	1	ECCF	
O=C(NCCNC[C@@H](O)COc1ccccc1)c1ccc(O)c(O)c1	28756243	ONQQOYBAGLMEHS-CQSZACIVSA-N	346.383	0.857	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O	40475093	ZFOXDVZPHQPFDB-OHLWLDQVSA-N	343.236	0.503	10	1	ECCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CP(=O)(O)O)O2)c(N)nc1=O	27523385	FHRDAIUTLVEUTA-RNJXMRFFSA-N	330.241	0.278	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(Cc2ccoc2)c1=O	40723960	LCUCBLTYBZNIAH-AGIUHOORSA-N	347.331	0.918	10	1	ECCF	
CCO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	40496272	OINZMZHAOLGEAL-HQWKHXOMSA-N	347.759	0.685	10	1	ECCF	
COC(=O)C[C@@H]1C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@@]2(O)[C@@H](C)O1	14612161	YZGJMSCZOWVQAJ-LMXQKRFQSA-N	334.324	0.859	10	1	ECCF	biogenic
CN(C)/C=C1\SC(=S)N(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)C1=O	1383245	NNSTYYQFKPMQNE-JBBKWCQYSA-N	349.437	0.972	10	1	ECCF	
CCOC(=O)C1=C(N)N2C(=O)CCC(=O)N2[C@@H]1c1ccccc1O	1772650705	KALILMBKRIYSJC-CQSZACIVSA-N	331.328	0.546	10	1	ECCF	
O=C1NC(=S)NC(=O)C1=CNc1cc([N+](=O)[O-])ccc1C(=O)O	473086290	BMCOCNGQLFRKDH-UHFFFAOYSA-N	336.285	0.120	10	1	ECCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(Cc2ccoc2)c1=O	29329194	LCUCBLTYBZNIAH-JHJVBQTASA-N	347.331	0.918	10	1	ECCF	
Cc1oc2c(c1C(=O)OC[C@H](O)CO)C(=O)c1ncccc1C2=O	1857631479	VYDOWTGEDPJUAU-MRVPVSSYSA-N	331.280	0.268	10	1	ECCF	
CCOC(=O)[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](O)C(=O)O	2356549519	FGFCJMPHDKRZBS-CHWSQXEVSA-N	340.284	0.031	10	1	ECCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(Cc2ccoc2)c1=O	40723957	LCUCBLTYBZNIAH-RWMBFGLXSA-N	347.331	0.918	10	1	ECCF	
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2[C@H]1O	5836978	JBRLCDUTRGXQKV-COPLHBTASA-N	335.360	0.313	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](/C=C/P(=O)(O)O)O2)c(=O)[nH]c1=O	26957206	ZFOXDVZPHQPFDB-LDGXEWFHSA-N	343.236	0.503	10	1	ECCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CP(=O)(O)O)O2)c(N)nc1=O	27523383	FHRDAIUTLVEUTA-PRJMDXOYSA-N	330.241	0.278	10	1	ECCF	
O=[N+]([O-])C1=NN=C2N=C(C(F)(F)F)NN2[C@@H]1c1ccc(O)c(O)c1	1911580959	VIMIAPLIIGBXEH-SSDOTTSWSA-N	344.209	0.880	10	1	ECCF	
CO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)Cl	5723227	GEKYZSAIEIUJRJ-FNDGILDSSA-N	333.732	0.294	10	1	ECCF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)c1ccc(O)c(O)c1	26726319	XRBKGQKWWAETRP-WFASDCNBSA-N	346.339	0.615	10	1	ECCF	
CO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@]1(C)Cl	40718690	GEKYZSAIEIUJRJ-KENRYSMISA-N	333.732	0.294	10	1	ECCF	
CC[C@H](C)Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1	222202066	MPUBHJGMALNPHS-AZRBTLBLSA-N	342.331	0.680	10	1	ECCF	
CC1(C)O[C@@H]2O[C@H](COC(=O)C=[N+]=[N-])[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1	254079920	UVTZNVOXSRSBJE-BGOACCFOSA-N	328.321	0.227	10	1	ECCF	
CCO[C@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Cl	17221574	OINZMZHAOLGEAL-HWBCSAMOSA-N	347.759	0.889	10	1	ECCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(Cc2ccoc2)c1=O	40723963	LCUCBLTYBZNIAH-FRRDWIJNSA-N	347.331	0.918	10	1	ECCF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)c1ccccc1O	26719989	HMPUMTAWLAVSJV-ZFWWWQNUSA-N	330.340	0.910	10	1	ECCF	
CSC[S@@](=O)C[C@H](CO)NC(=O)/C=C/c1ccc(O)c(O)c1	26997836	WVEMNYMWLRIKNU-RGAJWLDYSA-N	345.442	0.657	10	1	ECCF	
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)[C@@H]2CC(C)=C(C)C[C@@H]2[C@H]1O	299815844	JBRLCDUTRGXQKV-MISXGVKJSA-N	335.360	0.313	10	1	ECCF	
CC[C@]1(Cl)C(=O)NC(=O)N([C@@H]2C[C@H](O)[C@@H](CO)O2)[C@H]1N=[N+]=[N-]	254134324	NAQLHCNWTNZPLH-YUECIMINSA-N	333.732	0.030	10	1	ECCF	
CC1(C)O[C@@H]2O[C@H](COC(=O)C=[N+]=[N-])[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1	195515511	UVTZNVOXSRSBJE-YHWNTIHCSA-N	328.321	0.227	10	1	ECCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)C[C@@H](O)[C@@H]1O	2356522089	WKLWFHNILDKQCY-OBEQPXDXSA-N	338.312	0.239	10	1	ECCF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)CC(C(=O)O)=C[C@H]1O	14919091	VTURJKQJEXSKNY-GOUZZQGOSA-N	336.296	0.159	10	1	ECCF	endogenous,in-man
CCO[C@@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC(=O)[C@@]1(C)Cl	40709752	OINZMZHAOLGEAL-WCLFWTKRSA-N	347.759	0.685	10	1	ECCF	
[N-]=[N+]=NC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O	33494017	ZJNGPEBPVORNBM-RRKCRQDMSA-N	332.114	0.258	10	1	ECCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C(=O)[C@H]2O	587834865	UGLAYXWLPONOGY-VABJBHFFSA-N	328.137	0.830	10	1	ECCF	
N[C@H](CSc1ccc(SC[C@H](N)C(=O)O)c(O)c1O)C(=O)O	27741263	YPYGDSVKTHEUMF-OLQVQODUSA-N	348.402	0.106	10	1	ECCF