smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCO)O2)c(=O)[nH]c1=O	27869891	RUIFNJIVMUOTBK-AXFHLTTASA-N	353.335	0.127	10	1	FCCF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1N/N=N/Cc1ccccc1	17252128	JRUQEYGKZKYIMP-BFHYXJOUSA-N	361.358	0.157	10	1	FCCF	
[N-]=[N+]=N[C@H]1C[C@@H](n2cc(COCC(F)(F)F)c(=O)[nH]c2=O)O[C@H]1CO	5812175	GQGJQGSYVHQWJI-CIUDSAMLSA-N	365.268	0.574	10	1	FCCF	
NC(=O)C1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	40567105	RQSUZTINPBTMPF-JXAWBTAJSA-N	354.279	0.872	10	1	FCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H](CC1=C[C@@H](O)[C@@H](O)C=C1)C(=O)O	2356431142	DOPYBEVEZJGNTE-NUEKZKHPSA-N	362.334	0.716	10	1	FCCF	
O=C(c1ccccc1)c1ccc(NC(CO)CO)c2c1N[C@@H](CO)CO2	27555590	WNAJEBXGTFHEMP-AWEZNQCLSA-N	358.394	0.848	10	1	FCCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CCCO)O2)c(=O)[nH]c1=O	27869884	RUIFNJIVMUOTBK-GMTAPVOTSA-N	353.335	0.127	10	1	FCCF	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1O)c1cc(O)c(O)c(O)c1	2356670607	VPVMAVBQRYAPBL-BBRMVZONSA-N	350.279	0.694	10	1	FCCF	
COc1ccc(NC(=S)NN/C=C2\C(=O)NC(=S)N=C2O)cc1	96930166	BCGOEEMRGGOWDE-UHFFFAOYSA-N	351.413	0.741	10	1	FCCF	
CN1C=CCC(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])=C1	3843289	FQUIMJFYHVMINU-OUCADQQQSA-N	374.357	0.779	10	1	FCCF	
NCCNCCNc1ccc(F)c2c1C(=O)c1c(O)ccc(O)c1C2=O	1911582671	MSZUMWPJFBNSSO-UHFFFAOYSA-N	359.357	0.973	10	1	FCCF	
COc1cc(O)c(CN[C@@H]2C=C[C@H](O)[C@H](O)[C@H]2O)c(Br)c1	253870020	KIMXQSVRTDLAAZ-XWUBHJNHSA-N	360.204	0.274	10	1	FCCF	
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1O)c1cc(O)c(O)c(O)c1	238757787	VPVMAVBQRYAPBL-CZUORRHYSA-N	350.279	0.694	10	1	FCCF	
COc1cc(O)c2c(c1)C(=O)[C@@H]1O[C@@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]1C2=O	238739363	MKNFHAUUULTMSL-NKUGEZJVSA-N	350.323	0.476	10	1	FCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)CF)O2)c(=O)[nH]c1=O	29250517	KPIKVMNXFPFZIB-DJLDLDEBSA-N	363.242	0.940	10	1	FCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCO)c1=O	29338151	OGSINDHYTFRHAI-MCIONIFRSA-N	367.406	0.830	10	1	FCCF	
COC(=O)[C@@H](CC(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356437455	SQXHDRVCMRBLSB-LKFCYVNXSA-N	368.294	0.371	10	1	FCCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)[C@H](O)C2=O	587834851	UEDHLZNAUHXQFX-OEMGYESRSA-N	356.147	0.400	10	1	FCCF	
CCOC(=O)CCn1c(=O)c(C)cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O	29560143	DPBMSGQYTGKICH-UTUOFQBUSA-N	367.362	0.230	10	1	FCCF	
CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/C2CCOCC2)c1O	36143793	GATODIUYSCWOOA-AXPXABNXSA-N	359.382	0.693	10	1	FCCF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O	2356587067	XDYYASNFOIEXFT-MMLQSBIBSA-N	364.350	0.666	10	1	FCCF	
CCOC(=O)C[C@@H](NC(=O)c1nc[nH]c1/N=N/N(C)C)C(=O)OCC	17217871	HQUKRJPQPMDVBB-CUUZCIBOSA-N	354.367	0.585	10	1	FCCF	
Cn1c(N2CCN(CCCOc3ccc(N)cc3)CC2)cc(=O)n(C)c1=O	26988286	NBIKAPUJLBPOOD-UHFFFAOYSA-N	373.457	0.257	10	1	FCCF	
O=C1c2cc(CO)cc(O)c2C(=O)c2c(O)cc(OS(=O)(=O)O)cc21	2356717559	BBUVQHNNCYMHAL-UHFFFAOYSA-N	366.303	0.547	10	1	FCCF	
CCOC(=O)[C@@H]1CCCN(C(=O)CNC(=O)NCc2ccc(N)cc2)C1	117846088	AOYNGKLTOSMOQF-CQSZACIVSA-N	362.430	0.870	10	1	FCCF	
O=C1c2ccc(O)cc2O[C@]2(C(=O)C(=O)[C@H](O)C2=O)[C@@H]1c1ccc(F)cc1	587346718	AFKYOBBYOCSLBG-FRIZHTMISA-N	370.288	0.711	10	1	FCCF	
CCC[C@@H](C)/N=N/c1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729370	LXBRVQKYISOXIZ-UIHLXNMMSA-N	365.394	0.292	10	1	FCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCN)O2)c(=O)[nH]c1=O	27872440	FBUSKWMVPVJSAZ-HBNTYKKESA-N	352.351	0.094	10	1	FCCF	
[N-]=[N+]=N[C@H]1C[C@H](n2cc(-c3cc(CO)on3)c(O)nc2=O)O[C@@H]1CO	474606118	HKMBWRNKPZYVNN-HBNTYKKESA-N	350.291	0.055	10	1	FCCF	
O=C(O)C[C@H](C(=O)O)[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356450856	KYSQDMNDMYECNZ-SDBXPKJASA-N	354.267	0.283	10	1	FCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)CCCN)O2)c(=O)[nH]c1=O	38145262	FBUSKWMVPVJSAZ-DCAQKATOSA-N	352.351	0.094	10	1	FCCF	
C[C@]1(c2cccc(O)c2O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963211198	BHDXJNXGQPCGJV-JMERFSKESA-N	368.393	0.842	10	1	FCCF	
Nc1ccc(C[C@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1	27638380	ZMULAGGVQLDKFS-AWEZNQCLSA-N	363.395	0.342	10	1	FCCF	
COc1cc(CN(CCO)CCO)cc2c1C(=O)c1c(O)cccc1C2=O	29345889	BVADXIXWGQXANK-UHFFFAOYSA-N	371.389	0.963	10	1	FCCF	
O=C1C2=N[C@@H]3C[C@]45C(=C[C@@H](O)[C@H]([C@@H]4O)N4CCc6c[nH]c1c6C4=C25)S3	377830181	NSJVSUYDWCASQB-UQWRBYCRSA-N	353.403	0.686	10	1	FCCF	
O=C(O)C[C@@H](C(=O)O)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)C(=O)O	13524677	KYSQDMNDMYECNZ-HULYABFWSA-N	354.267	0.283	10	1	FCCF	in-vitro
COc1cccc2c1C(=O)c1c(O)cc(CN(CCO)CCO)cc1C2=O	6019157	CKMHXZMUVMQREN-UHFFFAOYSA-N	371.389	0.963	10	1	FCCF	
O=C1c2ccncc2-c2nn(CCNCCO)c3ccc(NCCO)c1c23	27635720	QFGORBXDTJHQJJ-UHFFFAOYSA-N	367.409	0.629	10	1	FCCF	
CCOC(=O)/C=C1\NC(=O)[C@@H]1[C@@H](C)OC(=O)c1cc(O)c(O)c(O)c1	40564181	IJIWEYHDHQLQRY-XHYRXRPHSA-N	351.311	0.542	10	1	FCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCO)O2)c(=O)[nH]c1=O	27869900	RUIFNJIVMUOTBK-HBNTYKKESA-N	353.335	0.127	10	1	FCCF	
O=C1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)[C@H]1O	587608234	KKMPDBYOOYBXDE-CDNVCLAFSA-N	354.270	0.174	10	1	FCCF	
NCC(=O)NCC(=O)Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O	26846610	FOASRRCKBGCNTQ-UHFFFAOYSA-N	352.350	0.058	10	1	FCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCN)O2)c(=O)[nH]c1=O	27872433	FBUSKWMVPVJSAZ-AXFHLTTASA-N	352.351	0.094	10	1	FCCF	
COc1cc(OC)c2cc(C(=O)O)[nH]c2c1C=C1C(=O)NC(=O)NC1=O	1772580721	YZDTTXKCTZOOJL-UHFFFAOYSA-N	359.294	0.633	10	1	FCCF	
O=C1CC(=O)[C@@]2(CC1=O)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962983841	ZXRKNLCINDZDBH-VXJOIVPMSA-N	357.696	0.914	10	1	FCCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C(=O)[C@H](O)C2=O	587834844	UEDHLZNAUHXQFX-DJTYSKIXSA-N	356.147	0.400	10	1	FCCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C(=O)C(=O)[C@@H]2O	587830954	GIWHTHOSOGVWTN-JSFYBLSTSA-N	356.147	0.400	10	1	FCCF	
O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@@]1(O)CCO[C@@H]1O3	15147599	RXXLFVCMWUHESA-MSOLQXFVSA-N	356.286	0.905	10	1	FCCF	biogenic
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CCCO)O2)c(=O)[nH]c1=O	27869876	RUIFNJIVMUOTBK-MXWKQRLJSA-N	353.335	0.127	10	1	FCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)CF)O2)c(=O)[nH]c1=O	29250500	KPIKVMNXFPFZIB-HLTSFMKQSA-N	363.242	0.940	10	1	FCCF	
CCOC(=O)CCn1c(=O)c(C)cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c1=O	38155273	DPBMSGQYTGKICH-SRVKXCTJSA-N	367.362	0.230	10	1	FCCF	
CCC[C@H](C)/N=N/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729369	LXBRVQKYISOXIZ-UJPONNLDSA-N	365.394	0.292	10	1	FCCF	
O=C1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C(=O)[C@@H]1O	587346733	AFKYOBBYOCSLBG-ZXYWRSMDSA-N	370.288	0.711	10	1	FCCF	
C[C@](O)(CC(N)=O)Cc1cc(O)c2c(c1O)C(=O)c1cccc(O)c1C2=O	2356831900	JSSFFKOUDZCUSU-LJQANCHMSA-N	371.345	0.748	10	1	FCCF	
O=C1C[C@@H](C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(OS(=O)(=O)O)c21	13379156	FOTVSXFSPLKLQZ-GSVOUGTGSA-N	372.263	0.140	10	1	FCCF	endogenous,in-man
O=C1CC(=O)[C@]2(CC1=O)N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962983839	ZXRKNLCINDZDBH-GLEZIHRCSA-N	357.696	0.914	10	1	FCCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)[C@@H](O)C2=O	587834848	UEDHLZNAUHXQFX-KRFFEMGOSA-N	356.147	0.400	10	1	FCCF	
CC(C)CC/N=N/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729388	ZTVSTYGPZYYXLB-CISQEVMPSA-N	365.394	0.150	10	1	FCCF	
O=[N+]([O-])C1=NN=C2N=C(C(F)(F)F)NN2[C@@H]1c1c(O)cc(O)cc1O	1911574905	KIBKOWLBYDVUHT-SSDOTTSWSA-N	360.208	0.585	10	1	FCCF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O	2356587066	XDYYASNFOIEXFT-LNKCELNVSA-N	364.350	0.666	10	1	FCCF	
[N-]=[N+]=N[C@@H]1C[C@@H](n2cc(COCC(F)(F)F)c(=O)[nH]c2=O)O[C@H]1CO	5812178	GQGJQGSYVHQWJI-VGMNWLOBSA-N	365.268	0.574	10	1	FCCF	
COc1cccc([C@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O	104058440	WNPOIOPYLLSBQR-WLHTULFXSA-N	362.382	0.898	10	1	FCCF	
COc1cc(O)c(CN[C@@H]2C=C[C@H](O)[C@H](O)[C@@H]2O)c(Br)c1	40540351	KIMXQSVRTDLAAZ-WVWOOGAGSA-N	360.204	0.274	10	1	FCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)CCCN)O2)c(=O)[nH]c1=O	38145264	FBUSKWMVPVJSAZ-VWYCJHECSA-N	352.351	0.094	10	1	FCCF	
C[C@@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O)C(=O)O	2356410731	BXZNLRLFJBHUCM-ZCFIWIBFSA-N	371.301	0.782	10	1	FCCF	
COC(=O)c1c(O)cc2c(c1O)C(=O)c1c(cc(O)c(CO)c1O)C2=O	238744906	GADNSTLGCWUNSY-UHFFFAOYSA-N	360.274	0.563	10	1	FCCF	
C[C@@](O)(CC(N)=O)Cc1cc(O)c2c(c1O)C(=O)c1cccc(O)c1C2=O	2356831899	JSSFFKOUDZCUSU-IBGZPJMESA-N	371.345	0.748	10	1	FCCF	
CCOC(=O)CCn1c(=O)c(C)cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c1=O	38155274	DPBMSGQYTGKICH-SDDRHHMPSA-N	367.362	0.230	10	1	FCCF	
COc1cc(O)c(CN[C@@H]2C=C[C@H](O)[C@@H](O)[C@H]2O)c(Br)c1	253870019	KIMXQSVRTDLAAZ-UVLXDEKHSA-N	360.204	0.274	10	1	FCCF	
CO[C@]1(C(=O)O)C[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)C1	238772774	DSHJQVWTBAAJDN-VLKXGFHNSA-N	368.338	0.008	10	1	FCCF	
CCOC(=O)[C@H]1CCCN(C(=O)CNC(=O)NCc2ccc(N)cc2)C1	117846091	AOYNGKLTOSMOQF-AWEZNQCLSA-N	362.430	0.870	10	1	FCCF	
O=C(O)CNC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	2356794543	LFPPPMDSAIIINK-UHFFFAOYSA-N	357.274	0.393	10	1	FCCF	
O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCO)c21	5545062	PEVUYUDRKZPOSO-UHFFFAOYSA-N	369.421	0.860	10	1	FCCF	
O=C(O)[C@H](Cc1ccc(O)c(O)c1)O[C@H](O)C=CC1=C[C@@H](O)[C@H](O)C=C1	2356551006	WWAOBLPKWKLCGJ-IRWJRLHMSA-N	364.350	0.203	10	1	FCCF	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(C)C1=O	2356740487	MNMMERKRJHAMMN-CQSZACIVSA-N	370.365	0.434	10	1	FCCF	
C[C@H](NC(=O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O)C(=O)O	1857638229	BXZNLRLFJBHUCM-LURJTMIESA-N	371.301	0.782	10	1	FCCF	
O=C1C2=N[C@H]3C[C@@]45C[C@@H]([C@H](O)C[C@]4(O)S3)N3CCc4c[nH]c1c4C3=C25	2356723739	SHNGYSGUXJLILX-HXARZLKVSA-N	355.419	0.910	10	1	FCCF	
CO[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1	257496246	NRRBIAVXVIGMKC-HNDXVXCSSA-N	368.338	0.008	10	1	FCCF	endogenous,in-man
CCOC(=O)C[C@H](NC(=O)c1nc[nH]c1/N=N/N(C)C)C(=O)OCC	17217876	HQUKRJPQPMDVBB-AFYZYGBZSA-N	354.367	0.585	10	1	FCCF	
O=C1C2=N[C@@H]3C[C@@]45C[C@@H]([C@H](O)C[C@]4(O)S3)N3CCc4c[nH]c1c4C3=C25	377830444	SHNGYSGUXJLILX-FJABACCUSA-N	355.419	0.910	10	1	FCCF	
CN1C=CCC(C(=O)OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])=C1	169320621	FQUIMJFYHVMINU-OBJOEFQTSA-N	374.357	0.779	10	1	FCCF	
[N-]=[N+]=NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1c2c(F)cccc2C[C@@H]2CCCN21	963098656	IXMRXVOCQKNJMJ-WNAZFQSSSA-N	366.393	0.641	10	1	FCCF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(C)C1=O	2356740486	MNMMERKRJHAMMN-AWEZNQCLSA-N	370.365	0.434	10	1	FCCF	
C=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@@H]1O	2356630893	IOLCXXBHBHMQEC-IVSAIRAKSA-N	352.339	0.341	10	1	FCCF	
CO[C@@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1	13382412	NRRBIAVXVIGMKC-FSPFYZFHSA-N	368.338	0.008	10	1	FCCF	in-man
O=C(O)[C@H](Cc1ccc(O)c(O)c1)O[C@H](O)C=CC1=C[C@@H](O)[C@@H](O)C=C1	2356551008	WWAOBLPKWKLCGJ-YVVXQTMVSA-N	364.350	0.203	10	1	FCCF	
C[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O	85553366	IXBUPFUWAAEMFM-FRFCOWDKSA-N	372.329	0.800	10	1	FCCF	
COC(=O)[C@@H](CC(=O)O)[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356437457	SQXHDRVCMRBLSB-XPTSAGLGSA-N	368.294	0.371	10	1	FCCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)[C@@H](O)C2=O	587830902	FPLDCWWPUBWBRY-KRFFEMGOSA-N	356.147	0.400	10	1	FCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H](CC1=C[C@H](O)[C@H](O)C=C1)C(=O)O	2356431143	DOPYBEVEZJGNTE-VNQPRFMTSA-N	362.334	0.716	10	1	FCCF	
[N-]=[N+]=NC[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O	13809461	PCMBFNKEPLLGMC-IOSLPCCCSA-N	370.167	0.706	10	1	FCCF	
O=C1C2=N[C@H]3C[C@@]45C(=C[C@H](O)[C@@H]([C@@H]4O)N4CCc6c[nH]c1c6C4=C25)S3	2356723593	NSJVSUYDWCASQB-QOJUZCGYSA-N	353.403	0.686	10	1	FCCF	
CC(=O)N1CCN(/[N+]([O-])=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	40566849	BTKACELKGPWKRE-QGOAFFKASA-N	354.279	0.838	10	1	FCCF	
CO[C@@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1	100828808	NRRBIAVXVIGMKC-IMYOCYDQSA-N	368.338	0.008	10	1	FCCF	endogenous,in-man
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCO)c1=O	29338159	OGSINDHYTFRHAI-MJBXVCDLSA-N	367.406	0.830	10	1	FCCF	
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1	2356773972	NRRBIAVXVIGMKC-YOKBYHGQSA-N	368.338	0.008	10	1	FCCF	
COC(=O)[C@H]1OC(=O)c2cc(O)c(O)c3oc(=O)c(CC(=O)O)c1c23	1911572869	YOWYSJAPXVETFL-LBPRGKRZSA-N	350.235	0.216	10	1	FCCF	
CO[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1	2356773971	NRRBIAVXVIGMKC-UICACZKSSA-N	368.338	0.008	10	1	FCCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCO)c1=O	29338155	OGSINDHYTFRHAI-MGPQQGTHSA-N	367.406	0.830	10	1	FCCF	
[N-]=[N+]=N[C@H]1C[C@@H](n2cc(COCC(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO	195502326	GQGJQGSYVHQWJI-YIZRAAEISA-N	365.268	0.574	10	1	FCCF	
NCCNc1ccc2c3c(nn2CCN)-c2c(O)ccc(O)c2C(=O)c13	28758882	VKDFVNJQSPWASV-UHFFFAOYSA-N	353.382	0.988	10	1	FCCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C(=O)C(=O)[C@H]2O	587830955	GIWHTHOSOGVWTN-RPZSYKATSA-N	356.147	0.400	10	1	FCCF	
[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O	40936766	QHPBOBWXEYZYAF-RRKCRQDMSA-N	356.239	0.484	10	1	FCCF	
O=C1CC(=O)[C@]2(CC1=O)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962983837	ZXRKNLCINDZDBH-AYVTZFPOSA-N	357.696	0.914	10	1	FCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H](CC1=C[C@H](O)[C@@H](O)C=C1)C(=O)O	2356431140	DOPYBEVEZJGNTE-CWRNSKLLSA-N	362.334	0.716	10	1	FCCF	
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1	14919007	NRRBIAVXVIGMKC-DWPAANIMSA-N	368.338	0.008	10	1	FCCF	endogenous,in-man
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CCCN)O2)c(=O)[nH]c1=O	27872424	FBUSKWMVPVJSAZ-MXWKQRLJSA-N	352.351	0.094	10	1	FCCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCN)O2)c(=O)[nH]c1=O	27871297	SHYGURSEKYQFQH-GMTAPVOTSA-N	368.350	0.313	10	1	FCCF	
COC(=O)Cc1c2c3c(cc(O)c(O)c3oc1=O)C(=O)O[C@H]2C(=O)OC	2356529382	FFXNWXXYPHZXTP-CYBMUJFWSA-N	364.262	0.304	10	1	FCCF	
CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1oc(=O)oc1C	1772593035	AHRYBIRBLGZZLS-JTQLQIEISA-N	355.303	0.349	10	1	FCCF	
COC(=O)[C@H](CC(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356437458	SQXHDRVCMRBLSB-YMTOWFKASA-N	368.294	0.371	10	1	FCCF	
C[C@]1(O)C[C@@H](O)c2c(O)c3c(c(O)c2[C@@H]1O)C(=O)c1cccc(O)c1C3=O	14686520	IXBUPFUWAAEMFM-JDEZUOKCSA-N	372.329	0.800	10	1	FCCF	biogenic
C[C@]1(Br)C(=O)NC(=O)N([C@H]2C[C@H](F)[C@@H](CO)O2)[C@H]1N=[N+]=[N-]	6499828	IDWBYDBXZDJTCY-DUXGTMBRSA-N	366.147	0.774	10	1	FCCF	
C[C@@]1(c2cccc(O)c2O)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963211202	BHDXJNXGQPCGJV-WTOJCKNJSA-N	368.393	0.842	10	1	FCCF	
CCOC(=O)CCn1c(=O)c(C)cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c1=O	38155276	DPBMSGQYTGKICH-GRYCIOLGSA-N	367.362	0.230	10	1	FCCF	
CN1C=CCC(C(=O)OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])=C1	100026517	FQUIMJFYHVMINU-SGMGOOAPSA-N	374.357	0.779	10	1	FCCF	
NCCNc1ccc2c3c(nn2CCNCCO)-c2cnccc2C(=O)c13	1538985	JLILFHIHWMKLHL-UHFFFAOYSA-N	366.425	0.595	10	1	FCCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C(=O)[C@@H](O)C2=O	587834846	UEDHLZNAUHXQFX-IDIPUFDMSA-N	356.147	0.400	10	1	FCCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](CC1=C[C@H](O)[C@@H](O)C=C1)C(=O)O	59587102	DOPYBEVEZJGNTE-OTZVLWSPSA-N	362.334	0.716	10	1	FCCF	biogenic,in-vitro
CO[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1	2356773969	NRRBIAVXVIGMKC-GZIXRCOHSA-N	368.338	0.008	10	1	FCCF	
C[n+]1cccc(C(=O)OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])c1	26269793	BSBQLCBWQVSSSF-SGMGOOAPSA-O	373.349	0.185	10	1	FCCF	
CCOC(=O)CCn1c(=O)c(C)cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O	29560145	DPBMSGQYTGKICH-IJLUTSLNSA-N	367.362	0.230	10	1	FCCF	
O=C(O)C[C@H]1c2c(cc(O)c(O)c2O)C(=O)c2c(O)c(O)c(O)c(O)c21	103567825	NHBQIPMDOPZAKE-VKHMYHEASA-N	364.262	0.777	10	1	FCCF	biogenic,in-vitro
CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)c2cccc(O)c2O)CCCNC1=O	2356719750	HFAZSJAUKYTBFH-OLZOCXBDSA-N	363.414	0.637	10	1	FCCF	
O=C1c2ccccc2C(=O)c2c(NCCCO)nnc(NCCCO)c21	1544917	FELUPDMUCNIYBG-UHFFFAOYSA-N	356.382	0.841	10	1	FCCF	
Cn1c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c(=O)/c1=C/c1ccccc1	206847486	FYNLKWAUMUDKCI-QCYFSDEQSA-N	350.422	0.752	10	1	FCCF	
COCCNC(=O)C[C@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@@H](CO)O1	95901409	PVIMYLFPPJLUTA-VWMOJTHMSA-N	364.442	0.900	10	1	FCCF	
CCC(CC)/N=N/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729403	YJPXQNIYHMGQMI-FHFORXMSSA-N	365.394	0.292	10	1	FCCF	
Nc1ccc(Cn2c3ccccc3n3c(=O)c(=O)n(CC(=O)O)nc23)cc1	49055135	AXCUBEWIUVOPBX-UHFFFAOYSA-N	365.349	0.526	10	1	FCCF	
C=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	2356489058	IDZRBGGDHWNBOK-OLWDYRCYSA-N	352.339	0.197	10	1	FCCF	
COc1cccc2c1C(=O)[C@]1(O)OC(=O)c3cc(C)cc(O)c3[C@]1(O)C2=O	31162090	MBFZZIFXYGXSFB-OALUTQOASA-N	370.313	0.835	10	1	FCCF	biogenic
C[C@]12C(=O)N([C@@H](CCCNC(=N)N=N)C(=O)O)C(=O)[C@@]1(C)[C@H]1CC[C@H]2O1	2356405825	FSYPEGNXFIMJQZ-QVAIUDLJSA-N	365.390	0.718	10	1	FCCF	
NCC(=O)Nc1ccc(NC(=O)CN)c2c1C(=O)c1ccccc1C2=O	26848390	OWOXSKBHPKGYMY-UHFFFAOYSA-N	352.350	0.256	10	1	FCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCCCCCO)c1=O	38154463	OGSINDHYTFRHAI-RDBSUJKOSA-N	367.406	0.830	10	1	FCCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H](O)[C@H](O)C(=O)O)[nH]c21	586887643	ISNLKIWNKNVRPW-HOTGVXAUSA-N	352.302	0.817	10	1	FCCF	
CCOC(=O)CCn1c(=O)c(C)cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c1=O	38155275	DPBMSGQYTGKICH-WOPDTQHZSA-N	367.362	0.230	10	1	FCCF	
COC(=O)C1=NN2C(=NC(C)=C(C(N)=O)[C@@H]2c2ccc(N(C)C)cc2)N1	473136340	QAQQJKMGUWWAHW-ZDUSSCGKSA-N	356.386	0.314	10	1	FCCF	
C=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O	2356630892	IOLCXXBHBHMQEC-HWMZRRJGSA-N	352.339	0.341	10	1	FCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCO)O2)c(=O)[nH]c1=O	26752456	VVWFGRQGPQVDNH-HBNTYKKESA-N	369.334	0.347	10	1	FCCF	
O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@H](CCO)[C@H](O)O1	59066930	CMMJVRKBQZHKPV-ULCDLSAGSA-N	358.302	0.756	10	1	FCCF	biogenic,in-vitro
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCO)O2)c(=O)[nH]c1=O	26752441	VVWFGRQGPQVDNH-MXWKQRLJSA-N	369.334	0.347	10	1	FCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)CF)O2)c(=O)[nH]c1=O	29250511	KPIKVMNXFPFZIB-YIZRAAEISA-N	363.242	0.940	10	1	FCCF	
C=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	85644930	IDZRBGGDHWNBOK-IWBXPOHASA-N	352.339	0.197	10	1	FCCF	biogenic,in-vitro
COc1cc(O)c(CN[C@@H]2C=C[C@H](O)[C@@H](O)[C@@H]2O)c(Br)c1	28465504	KIMXQSVRTDLAAZ-ZMJPVWNMSA-N	360.204	0.274	10	1	FCCF	
O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H]2[C@@H](O)CO[C@@H]2O1	34033455	IFLIXVQEIAPBAO-AWDNOZMXSA-N	356.286	0.772	10	1	FCCF	biogenic
C[n+]1cccc(C(=O)OC[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])c1	26269812	BSBQLCBWQVSSSF-SCRDCRAPSA-O	373.349	0.185	10	1	FCCF	
C[C@]1(Br)C(=O)NC(=O)N([C@H]2C[C@H](F)[C@@H](CO)O2)[C@@H]1N=[N+]=[N-]	6499866	IDWBYDBXZDJTCY-JZISLWQYSA-N	366.147	0.774	10	1	FCCF	
CO[C@]1(C(=O)O)C[C@H](O)[C@H](O)[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1	13382409	NRRBIAVXVIGMKC-WQAWUPKWSA-N	368.338	0.008	10	1	FCCF	endogenous,in-man
C[C@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@@H]1O)C(=O)c1cccc(O)c1C3=O	14686524	IXBUPFUWAAEMFM-QNHKUEPCSA-N	372.329	0.800	10	1	FCCF	biogenic
CNS(=O)(=O)NCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586943467	XPUWEEMVDPGWAT-UHFFFAOYSA-N	370.390	0.892	10	1	FCCF	
O=C1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@@H]1O	587346728	AFKYOBBYOCSLBG-ZBQZNYHESA-N	370.288	0.711	10	1	FCCF	
O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@]1(O)CCO[C@@H]1O3	15147603	RXXLFVCMWUHESA-QZTJIDSGSA-N	356.286	0.905	10	1	FCCF	biogenic
C[C@H]1C(C[n+]2ccc(-c3cnco3)cc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	26281619	PTNBMGAGMXFSEU-IRHXVLAXSA-O	370.385	0.825	10	1	FCCF	
CC(=O)C(=O)[C@@](O)(c1cc2c3c(cccc3n1)CC2)[C@@](O)(C(C)=O)[C@@H](C)O	587216021	QMJVYNGNVSITFI-WFRWYCSKSA-N	371.389	0.380	10	1	FCCF	
C=c1[nH]n(-c2nnc(C)c(=O)[nH]2)c(=O)/c1=C\c1ccc(N(CC)CC)cc1	109764175	GSLWHYBRCPYMQR-WJDWOHSUSA-N	366.425	0.038	10	1	FCCF	
[N-]=[N+]=N[C@@H]1C[C@H](n2cc(COCC(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO	150030129	GQGJQGSYVHQWJI-IWSPIJDZSA-N	365.268	0.574	10	1	FCCF	
NC(=O)c1cc2c(=O)n(Cc3ccc(N)cc3)c(=O)n(C3CC3)c2nc1N	299832588	PYGILRCQOOPNDC-UHFFFAOYSA-N	366.381	0.205	10	1	FCCF	
O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H](CCO)[C@@H](O)O1	59066942	CMMJVRKBQZHKPV-MDTSDYNXSA-N	358.302	0.756	10	1	FCCF	biogenic,in-vitro
O=C(O)C[C@@H]1c2c(cc(O)c(O)c2O)C(=O)c2c(O)c(O)c(O)c(O)c21	13460583	NHBQIPMDOPZAKE-GSVOUGTGSA-N	364.262	0.777	10	1	FCCF	biogenic
NC(=O)[C@H]1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1	39094620	MFIQKVOAHGQQCG-PWJMLVDMSA-N	354.279	0.872	10	1	FCCF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@]12O	2356587065	XDYYASNFOIEXFT-GZBDYJRGSA-N	364.350	0.666	10	1	FCCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCCCCCO)c1=O	38154464	OGSINDHYTFRHAI-HZSPNIEDSA-N	367.406	0.830	10	1	FCCF	
CO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1	100828806	NRRBIAVXVIGMKC-ZLLGEJBBSA-N	368.338	0.008	10	1	FCCF	endogenous,in-man
O=C(O)CCCO[P@](=O)(O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O	1857560640	CTSJVVTZWFUMPL-VIFPVBQESA-N	363.259	0.665	10	1	FCCF	
CCOC(=O)C1=NN2C(=NC(C)=C(C(N)=O)[C@H]2c2ccc(N(C)C)cc2)N1	473135223	GRNOIQBIYVQUCQ-CQSZACIVSA-N	370.413	0.704	10	1	FCCF	
[N-]=[N+]=N[C@H]1C[C@H]2O[C@@H]1CO[C@@H]1NC(=O)C(I)=CN21	29548699	VMXRSFRKMZWJLX-YYWONIAYSA-N	363.115	0.802	10	1	FCCF	
O=C(O)C[C@@H](C(=O)O)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)C(=O)O	16343064	KYSQDMNDMYECNZ-DSEVPHBXSA-N	354.267	0.283	10	1	FCCF	in-vitro
O=C(O)[C@H](Cc1ccc(O)c(O)c1)O[C@H](O)C=CC1=C[C@H](O)[C@H](O)C=C1	2356551007	WWAOBLPKWKLCGJ-QCPWZWHMSA-N	364.350	0.203	10	1	FCCF	
C[n+]1cccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])c1	26269800	BSBQLCBWQVSSSF-OUCADQQQSA-O	373.349	0.185	10	1	FCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)OCCCO)O2)c(=O)[nH]c1=O	38145268	VVWFGRQGPQVDNH-VWYCJHECSA-N	369.334	0.347	10	1	FCCF	
O=C1C[C@H](C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(OS(=O)(=O)O)c21	100775230	FOTVSXFSPLKLQZ-VKHMYHEASA-N	372.263	0.140	10	1	FCCF	endogenous,in-man
COCC(=O)N1C[C@H]2COCCN2C2(CN(Cc3ccccc3O)C2)C1	2356288512	FSXXSRPBFJAJLJ-INIZCTEOSA-N	361.442	0.136	10	1	FCCF	
O=C[n+]1cccn1-c1cc2c(cc1Cl)[nH]c(=O)c1nc(C(=O)O)nn12	27326865	PVELSYSVHAAJBJ-UHFFFAOYSA-O	359.709	0.039	10	1	FCCF	
COc1cc(O)c(CN[C@H]2C=C[C@H](O)[C@@H](O)[C@@H]2O)c(Br)c1	28465508	KIMXQSVRTDLAAZ-CDGCEXEKSA-N	360.204	0.274	10	1	FCCF	
CO[C@H]1[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C[C@](O)(C(=O)O)C[C@H]1O	2356525583	UNKKGHCVDPNINL-CXUGXGMPSA-N	368.338	0.008	10	1	FCCF	
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cccc(O)c2O)CCCNC1=O	2356719752	HFAZSJAUKYTBFH-STQMWFEESA-N	363.414	0.637	10	1	FCCF	
O=C(O)[C@H](Cc1ccc(O)c(O)c1)O[C@H](O)C=CC1=C[C@H](O)[C@@H](O)C=C1	2356551005	WWAOBLPKWKLCGJ-CSFVBSKPSA-N	364.350	0.203	10	1	FCCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)C(=O)[C@H]2O	587835730	XUOLNPPUDSBHIO-DKEGVVEDSA-N	356.147	0.400	10	1	FCCF	
[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NCc3ccco3)nc2=O)[C@@H](F)[C@@H]1O	149782785	ZPLXICOHSYXHSO-CIQGVGRVSA-N	366.309	0.675	10	1	FCCF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)O)c1ccc(O)c(O)c1O	26718226	HMXPTPKHMLJMAZ-WCQYABFASA-N	362.338	0.321	10	1	FCCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc([C@H](O)[C@H](O)C(=O)O)[nH]c21	586887632	ISNLKIWNKNVRPW-CVEARBPZSA-N	352.302	0.817	10	1	FCCF	
O=C1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)[C@@H]1O	587608236	KKMPDBYOOYBXDE-UCMVZMLTSA-N	354.270	0.174	10	1	FCCF	
O=[N+]([O-])C1=NN=C2N=C(C(F)(F)F)NN2[C@@H]1c1ccc(O)c(O)c1O	1911577817	ILFAJDWCGKZNAX-RXMQYKEDSA-N	360.208	0.585	10	1	FCCF	
[N-]=[N+]=N[C@@H]1C[C@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1CO	27710561	RITJCMXQJOICCU-LROXBPPPSA-N	358.152	0.861	10	1	FCCF	
CC(C)=C(CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1ccccc1C2=O	85592725	PQZDTTGYXQRNAS-OALUTQOASA-N	360.362	0.828	10	1	FCCF	biogenic,in-vitro
CC1(C)CN(S(C)(=O)=O)C[C@H]2CN(Cc3ccccc3O)CCN21	2356302783	APDNLDSBRZZKAQ-OAHLLOKOSA-N	353.488	0.932	10	1	FCCF	
C[C@@]1(Br)C(=O)NC(=O)N([C@H]2C[C@H](F)[C@@H](CO)O2)[C@H]1N=[N+]=[N-]	6491154	IDWBYDBXZDJTCY-BLICNDNGSA-N	366.147	0.774	10	1	FCCF	
CCOC(=O)C1=NN2C(=NC(C)=C(C(N)=O)[C@@H]2c2ccc(N(C)C)cc2)N1	473135222	GRNOIQBIYVQUCQ-AWEZNQCLSA-N	370.413	0.704	10	1	FCCF	
[N-]=[N+]=N[C@H]1C[C@H]2O[C@@H]1CO[C@H]1NC(=O)C(I)=CN12	29548703	VMXRSFRKMZWJLX-SZACMFPPSA-N	363.115	0.802	10	1	FCCF	
O=C1C2=N[C@H]3C[C@@]45C[C@@H]([C@H](O)C[C@@]4(O)S3)N3CCc4c[nH]c1c4C3=C25	2356723742	SHNGYSGUXJLILX-SCUQMLFDSA-N	355.419	0.910	10	1	FCCF	
CC(=O)C(=O)[C@@](O)(C(C)=O)[C@@](O)(c1cc2c3c(cccc3n1)CC2)[C@@H](C)O	587215790	NFPIJOYNVMEKDM-WFRWYCSKSA-N	371.389	0.380	10	1	FCCF	
O=C1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)[C@@H]1O	587608237	KKMPDBYOOYBXDE-YRILPIOLSA-N	354.270	0.174	10	1	FCCF	
NC(=O)COc1cccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c1	169341023	SFYXCISZCOXLBJ-YHYXMXQVSA-N	352.393	0.837	10	1	FCCF	
CO[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	238781547	UNKKGHCVDPNINL-NYCIAPANSA-N	368.338	0.008	10	1	FCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCCCCCO)c1=O	38154461	OGSINDHYTFRHAI-IHRRRGAJSA-N	367.406	0.830	10	1	FCCF	
CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)c2cccc(O)c2O)CCCNC1=O	2356719751	HFAZSJAUKYTBFH-QWHCGFSZSA-N	363.414	0.637	10	1	FCCF	
CC(C)(C)C/N=N/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729372	SFQOOJKULUJTRB-SGTXPCDPSA-N	365.394	0.150	10	1	FCCF	
[N-]=[N+]=N[C@@H]1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@@H]1CO	27710566	RITJCMXQJOICCU-FINDFIAGSA-N	358.152	0.861	10	1	FCCF	
CC(C)(CO)Nc1nc(N)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1	45336383	KHPOQLPICSGPFJ-DJLDLDEBSA-N	363.382	0.550	10	1	FCCF	
CO[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	146162315	UNKKGHCVDPNINL-AWOKGZDASA-N	368.338	0.008	10	1	FCCF	
O=C1NC(=S)S[C@H]1NS(=O)(=O)c1ccc(-c2ncccn2)cc1	3611293	UKBBZCYTQNFVMC-GFCCVEGCSA-N	366.449	0.896	10	1	FCCF	
O=C(O)C[C@H](C(=O)O)[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)C(=O)O	13524670	KYSQDMNDMYECNZ-VUNTXPKCSA-N	354.267	0.283	10	1	FCCF	in-vitro
[N-]=[N+]=N[C@@H]1C[C@@H](n2cc(COCC(F)(F)F)c(O)nc2=O)O[C@@H]1CO	299815467	GQGJQGSYVHQWJI-HLTSFMKQSA-N	365.268	0.987	10	1	FCCF	
COCCNC(=O)C[C@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@H](CO)O1	95901404	PVIMYLFPPJLUTA-OVLVRJBISA-N	364.442	0.900	10	1	FCCF	
COc1cccc([C@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	13133102	WNPOIOPYLLSBQR-OFEPTWOUSA-N	362.382	0.898	10	1	FCCF	
COc1cc(O)c(CN[C@H]2C=C[C@@H](O)[C@@H](O)[C@@H]2O)c(Br)c1	28465499	KIMXQSVRTDLAAZ-OIMNJJJWSA-N	360.204	0.274	10	1	FCCF	
COC(=O)c1cc2c(OC)cc(OC)c(C=C3C(=O)NC(=O)NC3=O)c2[nH]1	1772610611	MDYXBZCBVXAPIK-UHFFFAOYSA-N	373.321	0.721	10	1	FCCF	
O=C1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C(=O)[C@H]1O	587346731	AFKYOBBYOCSLBG-ZUEVXXBESA-N	370.288	0.711	10	1	FCCF	
C[C@]12C(=O)N([C@@H](CCCNC(=N)N=N)C(=O)O)C(=O)[C@]1(C)[C@H]1CC[C@H]2O1	2356405824	FSYPEGNXFIMJQZ-KPUMTYJGSA-N	365.390	0.718	10	1	FCCF	
[N-]=[N+]=N[C@H]1C[C@H](n2cc(COCC(F)(F)F)c(=O)[nH]c2=O)O[C@H]1CO	5812177	GQGJQGSYVHQWJI-XHNCKOQMSA-N	365.268	0.574	10	1	FCCF	
O=C(O)C[C@H](C(=O)O)[C@H](OC(=O)/C=C\c1ccc(O)c(O)c1)C(=O)O	4095959	KYSQDMNDMYECNZ-KBDQIHJBSA-N	354.267	0.283	10	1	FCCF	in-vitro
O=[N+]([O-])C1=NN=C2N=C(C(F)(F)F)NN2[C@H]1c1ccc(O)c(O)c1O	1911577818	ILFAJDWCGKZNAX-YFKPBYRVSA-N	360.208	0.585	10	1	FCCF	
COC1(C(=O)O)C[C@H](O)C(OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)C1	2356437728	DSHJQVWTBAAJDN-CFUBCSQMSA-N	368.338	0.008	10	1	FCCF	
Cc1cn([C@H]2C[C@H](CN=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	13525781	RBJFKTLXEOJJBT-IWSPIJDZSA-N	361.251	0.168	10	1	FCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCN)O2)c(=O)[nH]c1=O	27871291	SHYGURSEKYQFQH-MXWKQRLJSA-N	368.350	0.313	10	1	FCCF	
C[C@]12C(=O)N([C@H](CCCNC(=N)N=N)C(=O)O)C(=O)[C@]1(C)[C@H]1CC[C@H]2O1	2356405823	FSYPEGNXFIMJQZ-JBSUUNTRSA-N	365.390	0.718	10	1	FCCF	
COCCNC(=O)C[C@@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@@H](CO)O1	95901405	PVIMYLFPPJLUTA-VGDUNAEUSA-N	364.442	0.900	10	1	FCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCO)O2)c(=O)[nH]c1=O	26752451	VVWFGRQGPQVDNH-AXFHLTTASA-N	369.334	0.347	10	1	FCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCC(=O)O)O2)c(=O)[nH]c1=O	28264949	XJDAUWWEZSQXKM-IVZWLZJFSA-N	367.318	0.219	10	1	FCCF	
C=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	2356489057	IDZRBGGDHWNBOK-MNNDFKHZSA-N	352.339	0.197	10	1	FCCF	
CN1C=CCC(C(=O)OC[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])=C1	169320625	FQUIMJFYHVMINU-SCRDCRAPSA-N	374.357	0.779	10	1	FCCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C(=O)C(=O)[C@H]2O	587835732	XUOLNPPUDSBHIO-RPZSYKATSA-N	356.147	0.400	10	1	FCCF	
O=C1C2=N[C@@H]3C[C@]45C(=C[C@@H](O)[C@@H]([C@@H]4O)N4CCc6c[nH]c1c6C4=C25)S3	377841273	NSJVSUYDWCASQB-YCFXVHHASA-N	353.403	0.686	10	1	FCCF	
O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1O)c1cc(O)c(O)c(O)c1	2356670609	VPVMAVBQRYAPBL-XJKSGUPXSA-N	350.279	0.694	10	1	FCCF	
COC(=O)[C@H](CC(=O)O)[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356437456	SQXHDRVCMRBLSB-OTYXRUKQSA-N	368.294	0.371	10	1	FCCF	
COCCNC(=O)C[C@@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@H](CO)O1	95901408	PVIMYLFPPJLUTA-YMFLFHJQSA-N	364.442	0.900	10	1	FCCF	
NC(=O)CCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	1857650247	WLHRRZXIZOAWQS-UHFFFAOYSA-N	358.375	0.616	10	1	FCCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c21	586887648	ISNLKIWNKNVRPW-JKSUJKDBSA-N	352.302	0.817	10	1	FCCF	
Nc1nc(/N=N/c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13494228	DXVZIROMNKAGQJ-WYVOOWQZSA-N	371.357	0.435	10	1	FCCF	
O=C1C2=N[C@H]3C[C@@]45C[C@@H]([C@@H](O)C[C@]4(O)S3)N3CCc4c[nH]c1c4C3=C25	2356723740	SHNGYSGUXJLILX-IIGOGKKPSA-N	355.419	0.910	10	1	FCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)OCCCN)O2)c(=O)[nH]c1=O	38145258	SHYGURSEKYQFQH-DCAQKATOSA-N	368.350	0.313	10	1	FCCF	
C[C@@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2cc(O)c(O)c(O)c2)C1	299853740	PCKNQRGSPBBZHF-FDWHQHPZSA-N	368.338	0.335	10	1	FCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n(CCCCCCO)c1=O	38154462	OGSINDHYTFRHAI-MELADBBJSA-N	367.406	0.830	10	1	FCCF	
COc1cc(O)c2c(c1)C(=O)[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC(C)=O)[C@@H]1C2=O	2356631728	MKNFHAUUULTMSL-SFJDSUTBSA-N	350.323	0.476	10	1	FCCF	
Cc1nc2c(c3c1C(=O)c1c(O)cccc1C3=O)c(=O)n(C)c(=O)n2C	40862295	VQLHGCOVWBMCPM-UHFFFAOYSA-N	351.318	0.422	10	1	FCCF	
CCCCC/N=N/c1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729398	LYOYDTLMJABKEX-LTPYSJKISA-N	365.394	0.294	10	1	FCCF	
CO[C@]1(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1	13382411	NRRBIAVXVIGMKC-SYYFFVMBSA-N	368.338	0.008	10	1	FCCF	in-man
O=C(OCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	34282343	PFTHQRBULKATPZ-UHFFFAOYSA-N	366.278	0.934	10	1	FCCF	
C=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	238762947	IOLCXXBHBHMQEC-NOERISHVSA-N	352.339	0.341	10	1	FCCF	
O=C(c1ccccc1)c1ccc(NC(CO)CO)c2c1N[C@H](CO)CO2	27555591	WNAJEBXGTFHEMP-CQSZACIVSA-N	358.394	0.848	10	1	FCCF	
O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H]2[C@H](O)CO[C@@H]2O1	34033454	IFLIXVQEIAPBAO-AKCUIXRJSA-N	356.286	0.772	10	1	FCCF	biogenic
CO[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C\c1ccc(O)c(O)c1	238735316	UNKKGHCVDPNINL-IMYOCYDQSA-N	368.338	0.008	10	1	FCCF	
CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N=[N+]=[N-])OC(C)(C)O[C@@H]3[C@@H]2O1	28001610	ULLWHTAOFMDWSA-HNBLOZHYSA-N	365.364	0.956	10	1	FCCF	
[N-]=[N+]=NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1c2c(F)cccc2C[C@H]2CCCN12	963098653	IXMRXVOCQKNJMJ-KSYZIXBWSA-N	366.393	0.641	10	1	FCCF	
[N-]=[N+]=N[C@H]1C[C@H](n2cc(COCC(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO	33493544	GQGJQGSYVHQWJI-DJLDLDEBSA-N	365.268	0.574	10	1	FCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCO)c1=O	6521440	OGSINDHYTFRHAI-BFHYXJOUSA-N	367.406	0.830	10	1	FCCF	
O=C1C2=N[C@H]3C[C@@]45C(=C[C@@H](O)[C@@H]([C@@H]4O)N4CCc6c[nH]c1c6C4=C25)S3	2356723592	NSJVSUYDWCASQB-MNKISLMOSA-N	353.403	0.686	10	1	FCCF	
CCOC(=O)[C@H]1OC(=O)c2cc(O)c(O)c3oc(=O)c(CC(=O)O)c1c23	1911573138	CBBRDFZLYYUXEZ-ZDUSSCGKSA-N	364.262	0.606	10	1	FCCF	
COc1cccc2c1C(=O)[C@]1(O)OC(=O)c3cc(C)cc(O)c3[C@@]1(O)C2=O	31162094	MBFZZIFXYGXSFB-MOPGFXCFSA-N	370.313	0.835	10	1	FCCF	biogenic
COc1cc(O)c2c(c1)C(=O)[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]1C2=O	2356631727	MKNFHAUUULTMSL-OSPVKSFMSA-N	350.323	0.476	10	1	FCCF	
CCC[C@H]1O[C@H](CC(=O)O)C[C@@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O	96921447	XDYYASNFOIEXFT-KSVPUCKHSA-N	364.350	0.666	10	1	FCCF	
COc1cccc2c1C(=O)[C@@]1(O)OC(=O)c3cc(C)cc(O)c3[C@]1(O)C2=O	31162098	MBFZZIFXYGXSFB-RBUKOAKNSA-N	370.313	0.835	10	1	FCCF	biogenic
CCC(CC)/N=N/c1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729404	YJPXQNIYHMGQMI-QNYLBWNJSA-N	365.394	0.292	10	1	FCCF	
[N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN	40980476	IVMLSILVSGOWGN-JTQLQIEISA-N	372.166	0.147	10	1	FCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCN)O2)c(=O)[nH]c1=O	27871304	SHYGURSEKYQFQH-AXFHLTTASA-N	368.350	0.313	10	1	FCCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)C(=O)[C@@H]2O	587830952	GIWHTHOSOGVWTN-BBILFIDLSA-N	356.147	0.400	10	1	FCCF	
O=C1NC(=S)S[C@@H]1NS(=O)(=O)c1ccc(-c2ncccn2)cc1	3611296	UKBBZCYTQNFVMC-LBPRGKRZSA-N	366.449	0.896	10	1	FCCF	
O=C(NCCCO)[C@@H]1c2c(O)cccc2-n2c(=O)c3ccccc3c(=O)n21	473117398	ZGGICRHXWLJGGU-INIZCTEOSA-N	367.361	0.259	10	1	FCCF	
C=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356489060	IDZRBGGDHWNBOK-YRSMIWHRSA-N	352.339	0.197	10	1	FCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H](CC1=C[C@@H](O)[C@H](O)C=C1)C(=O)O	2356431141	DOPYBEVEZJGNTE-FVQBIDKESA-N	362.334	0.716	10	1	FCCF	
C=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@@H]1O	2356630890	IOLCXXBHBHMQEC-AIANPOQGSA-N	352.339	0.341	10	1	FCCF	
O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@]1(O)C[C@@H](O)O[C@@H]1O3	85602785	FBPGRTYADYGYRG-WBDLMLRWSA-N	372.285	0.224	10	1	FCCF	biogenic
C[n+]1cccc(C(=O)OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])c1	26269806	BSBQLCBWQVSSSF-OBJOEFQTSA-O	373.349	0.185	10	1	FCCF	
CC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	36380536	BTKACELKGPWKRE-AQTBWJFISA-N	354.279	0.838	10	1	FCCF	
[N-]=[N+]=NCCCCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N12	1857558288	RAROPZJHQPENPG-MRLBHPIUSA-N	371.438	0.860	10	1	FCCF	
CCC[C@@H](C)/N=N/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729368	LXBRVQKYISOXIZ-UJBXFNOWSA-N	365.394	0.292	10	1	FCCF	
Nc1ccc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)cc1	29570460	IZGLCAWEHLVOTB-BXUZGUMPSA-N	367.814	0.746	10	1	FCCF	
O=C(O)C[C@@H](C(=O)O)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356450855	KYSQDMNDMYECNZ-AMIZOPFISA-N	354.267	0.283	10	1	FCCF	
Cc1oc(=O)oc1COC(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)OC(C)C	1772607144	PLWYRANEMOQCEV-NSHDSACASA-N	369.330	0.738	10	1	FCCF	
CO[C@@]1(C(=O)O)C[C@H](O)[C@H](O)[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1	13382410	NRRBIAVXVIGMKC-BLPSSMSYSA-N	368.338	0.008	10	1	FCCF	in-man
CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)C1	2356437729	DSHJQVWTBAAJDN-KAHSIOFUSA-N	368.338	0.008	10	1	FCCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(O)CF)O2)c(=O)[nH]c1=O	29250505	KPIKVMNXFPFZIB-IWSPIJDZSA-N	363.242	0.940	10	1	FCCF	
NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN)cc1C2=O	40873631	BPBFDGSXCLVKHI-UHFFFAOYSA-N	352.350	0.256	10	1	FCCF	
O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@H]2[C@H](O)CO[C@H]2O1	3953199	IFLIXVQEIAPBAO-YYBHTSLMSA-N	356.286	0.772	10	1	FCCF	
O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H](CCO)[C@H](O)O1	59066935	CMMJVRKBQZHKPV-LWESTGQBSA-N	358.302	0.756	10	1	FCCF	biogenic,in-vitro
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)C1	2356773970	NRRBIAVXVIGMKC-TZDHZFECSA-N	368.338	0.008	10	1	FCCF	
CCOC(=O)CCn1c(=O)c(C)cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O	29560149	DPBMSGQYTGKICH-QJPTWQEYSA-N	367.362	0.230	10	1	FCCF	
COC(=O)[C@@H]1OC(=O)c2cc(O)c(O)c3oc(=O)c(CC(=O)O)c1c23	1911572868	YOWYSJAPXVETFL-GFCCVEGCSA-N	350.235	0.216	10	1	FCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)CCCO)O2)c(=O)[nH]c1=O	40514573	RUIFNJIVMUOTBK-DCAQKATOSA-N	353.335	0.127	10	1	FCCF	
O=C(c1ccccc1)c1ccc(NCCO)c2c1NC(CO)(CO)CO2	27555588	HZNSRWJAKBDYIA-UHFFFAOYSA-N	358.394	0.850	10	1	FCCF	
CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1	100828811	NRRBIAVXVIGMKC-WLISAQMYSA-N	368.338	0.008	10	1	FCCF	endogenous,in-man
CO[C@H]1[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C[C@@](O)(C(=O)O)C[C@H]1O	2356525585	UNKKGHCVDPNINL-IARIHHJXSA-N	368.338	0.008	10	1	FCCF	
COc1cc(O)c2c(c1)C(=O)[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]1C2=O	2356631726	MKNFHAUUULTMSL-IUIJUTDRSA-N	350.323	0.476	10	1	FCCF	
C[C@]12C(=O)N([C@H](CCCNC(=N)N=N)C(=O)O)C(=O)[C@@]1(C)[C@H]1CC[C@H]2O1	2356405826	FSYPEGNXFIMJQZ-VFNZJDIUSA-N	365.390	0.718	10	1	FCCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C(=O)[C@H](O)C2=O	587830900	FPLDCWWPUBWBRY-DJTYSKIXSA-N	356.147	0.400	10	1	FCCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)[C@H](O)C2=O	587830903	FPLDCWWPUBWBRY-OEMGYESRSA-N	356.147	0.400	10	1	FCCF	
O=[N+]([O-])C1=NN=C2N=C(C(F)(F)F)NN2[C@H]1c1c(O)cc(O)cc1O	1911574907	KIBKOWLBYDVUHT-ZETCQYMHSA-N	360.208	0.585	10	1	FCCF	
COc1ccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)cc1	299825768	JUMNVQSOWQLVGD-UHFFFAOYSA-N	373.457	0.553	10	1	FCCF	
Nc1c(/N=N/c2ccccc2)c(=O)nc2sc(S(N)(=O)=O)nn12	96907266	QRMKFXBVLFFBNC-FOCLMDBBSA-N	351.373	0.796	10	1	FCCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)C(=O)[C@@H](O)C2=O	587830901	FPLDCWWPUBWBRY-IDIPUFDMSA-N	356.147	0.400	10	1	FCCF	
[N-]=[N+]=NC[C@H]1O[C@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O	49018422	PCMBFNKEPLLGMC-FCKMSMMTSA-N	370.167	0.706	10	1	FCCF	
CCOC(=O)[C@@H]1OC(=O)c2cc(O)c(O)c3oc(=O)c(CC(=O)O)c1c23	1911573136	CBBRDFZLYYUXEZ-CYBMUJFWSA-N	364.262	0.606	10	1	FCCF	
NCCn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1ccncc1-2	27633220	LIAUNDSYHZMNQQ-UHFFFAOYSA-N	366.425	0.595	10	1	FCCF	
COC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)Cc1ccc(O)c(O)c1	28875191	DVSQDJFITMECAZ-GFCCVEGCSA-N	361.350	0.952	10	1	FCCF	
O=C1c2c(ccc(O)c2O)CN1N1Cc2ccc(O)c(O)c2S1(=O)=O	28966988	ZODNIRGWOHHXIC-UHFFFAOYSA-N	364.335	0.584	10	1	FCCF	
CO[C@@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356525584	UNKKGHCVDPNINL-GKLJAUDBSA-N	368.338	0.008	10	1	FCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)OCCCN)O2)c(=O)[nH]c1=O	38145260	SHYGURSEKYQFQH-VWYCJHECSA-N	368.350	0.313	10	1	FCCF	
C=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	2356489059	IDZRBGGDHWNBOK-XEQQAGFISA-N	352.339	0.197	10	1	FCCF	
Cn1c(=O)/c(=C/c2nc[nH]c2C(C)(C)C)[nH]c(=O)/c1=C\c1ccccc1	223341384	FYNLKWAUMUDKCI-PAECSAPCSA-N	350.422	0.752	10	1	FCCF	
O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@]1(O)CCO[C@H]1O3	15147601	RXXLFVCMWUHESA-ZWKOTPCHSA-N	356.286	0.905	10	1	FCCF	biogenic
Cn1cccc1CN1CCc2sccc2C12C(=O)C(=O)C(=O)C(=O)C2=O	962394456	AZRXSWAIZSTJKS-UHFFFAOYSA-N	370.386	0.199	10	1	FCCF	
CCOC(=O)CCn1c(=O)c(C)cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O	29560148	DPBMSGQYTGKICH-TUAOUCFPSA-N	367.362	0.230	10	1	FCCF	
NC1=NNC(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1	100789915	BPVQLIWDRZKNJN-FZQCLQRZSA-N	365.400	0.798	10	1	FCCF	
COc1cccc([C@@H]2N[C@@](C)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)c1O	103004789	WNPOIOPYLLSBQR-CVXDAYKESA-N	362.382	0.898	10	1	FCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCN)O2)c(=O)[nH]c1=O	27871311	SHYGURSEKYQFQH-HBNTYKKESA-N	368.350	0.313	10	1	FCCF	
CCC(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	96928430	CWBAAAJXTKJIRX-WMADIVHISA-N	350.371	0.987	10	1	FCCF	
CN(C)CCc1cn(CCNCCO)c2c1C(=O)c1ccncc1C2=O	71341665	XPHAPLKWLFDFMA-UHFFFAOYSA-N	356.426	0.345	10	1	FCCF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSc2nccs2)[C@@H](O)[C@H]1O	28523576	KTLQJVHQZSXYOD-WOUKDFQISA-N	366.428	0.277	10	1	FCCF	
O=C1c2cccc(O)c2C(=O)c2c(O)cc(Cn3ccc(=O)[nH]c3=O)cc21	198515326	ZARCFDYOBUXKDA-UHFFFAOYSA-N	364.313	0.772	10	1	FCCF	
[N-]=[N+]=NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1c2c(F)cccc2C[C@H]2CCCN21	963098660	IXMRXVOCQKNJMJ-YGZKPPRMSA-N	366.393	0.641	10	1	FCCF	
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C\c2ccc(O)c(O)c2)C1	100828809	NRRBIAVXVIGMKC-HAQKWRKBSA-N	368.338	0.008	10	1	FCCF	endogenous,in-man
COc1cc(O)c2c(c1)C(=O)[C@@H]1O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@@H]1C2=O	2356631729	MKNFHAUUULTMSL-VDNWAQABSA-N	350.323	0.476	10	1	FCCF	
COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@H](CO)O1	95901406	PVIMYLFPPJLUTA-PZFZOXMESA-N	364.442	0.900	10	1	FCCF	
CC(C)(C)C/N=N/c1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729373	SFQOOJKULUJTRB-RIBPUNGNSA-N	365.394	0.150	10	1	FCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO[P@](=O)(O)CF)O2)c(=O)[nH]c1=O	40670788	KPIKVMNXFPFZIB-CIUDSAMLSA-N	363.242	0.940	10	1	FCCF	
COc1cc(O)c(CN[C@@H]2C=C[C@@H](O)[C@@H](O)[C@@H]2O)c(Br)c1	28465494	KIMXQSVRTDLAAZ-HBJVGIJOSA-N	360.204	0.274	10	1	FCCF	
O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c([C@H](CCO)C(=O)O)c2O	11686598	NSSMDOWGNWOYJY-ZETCQYMHSA-N	374.301	0.835	10	1	FCCF	biogenic
O=C1CC(=O)[C@@]2(CC1=O)N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12	962983830	ZXRKNLCINDZDBH-ANRSDYALSA-N	357.696	0.914	10	1	FCCF	
[N-]=[N+]=N[C@@H]1C[C@H](n2cc(COCC(F)(F)F)c(=O)[nH]c2=O)O[C@H]1CO	5812180	GQGJQGSYVHQWJI-HRDYMLBCSA-N	365.268	0.574	10	1	FCCF	
[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(NC3CCCC3)nc2=O)[C@@H](F)[C@@H]1O	222197481	DMUQVNOAFHUYLC-CIQGVGRVSA-N	354.342	0.825	10	1	FCCF	
[N-]=[N+]=NC[C@H]1O[C@@H](n2c(Br)nc3c(N)ncnc32)[C@H](O)[C@@H]1O	81957324	USVISQHKGJAQDS-UUOKFMHZSA-N	371.155	0.101	10	1	FCCF	in-vitro
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)OCCCO)O2)c(=O)[nH]c1=O	38145266	VVWFGRQGPQVDNH-DCAQKATOSA-N	369.334	0.347	10	1	FCCF	
C[C@@]1(Br)C(=O)NC(=O)N([C@H]2C[C@H](F)[C@@H](CO)O2)[C@@H]1N=[N+]=[N-]	6491179	IDWBYDBXZDJTCY-BHBZPANOSA-N	366.147	0.774	10	1	FCCF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O	2356587068	XDYYASNFOIEXFT-PFXDLPHZSA-N	364.350	0.666	10	1	FCCF	
O=C1c2ccccc2C(=O)c2c1ccc1nc([C@H](O)[C@@H](O)C(=O)O)[nH]c21	586887645	ISNLKIWNKNVRPW-HZPDHXFCSA-N	352.302	0.817	10	1	FCCF	
COC(=O)C1=NN2C(=NC(C)=C(C(N)=O)[C@H]2c2ccc(N(C)C)cc2)N1	473136339	QAQQJKMGUWWAHW-CYBMUJFWSA-N	356.386	0.314	10	1	FCCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CCCN)O2)c(=O)[nH]c1=O	27872431	FBUSKWMVPVJSAZ-GMTAPVOTSA-N	352.351	0.094	10	1	FCCF	
COc1cccc([C@H]2N[C@@](C)(C(=O)O)[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	103004792	WNPOIOPYLLSBQR-NVAPZFDKSA-N	362.382	0.898	10	1	FCCF	
C=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	2356630891	IOLCXXBHBHMQEC-ANQUJSFKSA-N	352.339	0.341	10	1	FCCF	
CCCCC/N=N/c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729397	LYOYDTLMJABKEX-CISQEVMPSA-N	365.394	0.294	10	1	FCCF	
Nc1ccc(C[C@@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)C(=O)O)cc1	27638375	ZMULAGGVQLDKFS-CQSZACIVSA-N	363.395	0.342	10	1	FCCF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)C(=O)[C@H](O)C2=O	587608235	KKMPDBYOOYBXDE-KQYVJACZSA-N	354.270	0.174	10	1	FCCF	
O=C1C2=N[C@H]3C[C@@]45C(=C[C@@H](O)[C@@H]([C@H]4O)N4CCc6c[nH]c1c6C4=C25)S3	2356723594	NSJVSUYDWCASQB-SFTRBCLSSA-N	353.403	0.686	10	1	FCCF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)c1ccc(O)c(O)c1O	26718231	HMXPTPKHMLJMAZ-AAEUAGOBSA-N	362.338	0.321	10	1	FCCF	
CO[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356525586	UNKKGHCVDPNINL-SMKXDYDZSA-N	368.338	0.008	10	1	FCCF	
CC(C)C[C@H]1NC(=O)[C@H](NC(=O)c2cccc(O)c2O)CCCNC1=O	2356719749	HFAZSJAUKYTBFH-CHWSQXEVSA-N	363.414	0.637	10	1	FCCF	
COC(=O)Cc1c2c3c(cc(O)c(O)c3oc1=O)C(=O)O[C@@H]2C(=O)OC	169308865	FFXNWXXYPHZXTP-ZDUSSCGKSA-N	364.262	0.304	10	1	FCCF	
COC1(C(=O)O)C[C@@H](O)C(OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)C1	2356437730	DSHJQVWTBAAJDN-MZPXATCKSA-N	368.338	0.008	10	1	FCCF	
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CN(CCO)CCO)cc21	6093796	CACGQJJNTUYKFX-UHFFFAOYSA-N	357.362	0.660	10	1	FCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)CCCO)O2)c(=O)[nH]c1=O	40514577	RUIFNJIVMUOTBK-VWYCJHECSA-N	353.335	0.127	10	1	FCCF	
CCC[C@H](C)/N=N/c1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	169729371	LXBRVQKYISOXIZ-BLLYJDHLSA-N	365.394	0.292	10	1	FCCF	
O=C(NCCCO)[C@H]1c2c(O)cccc2-n2c(=O)c3ccccc3c(=O)n21	473117399	ZGGICRHXWLJGGU-MRXNPFEDSA-N	367.361	0.259	10	1	FCCF	
C[C@]12O[C@H]1[C@H](O)c1c3c(n(C#N)c1C2=O)C(=O)c1c(O)cccc1C3=O	85989380	KDYOPCMAEMQJTG-BPQIPLTHSA-N	350.286	0.685	10	1	FCCF	biogenic
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1O)c1cc(O)c(O)c(O)c1	2356670608	VPVMAVBQRYAPBL-CJNGLKHVSA-N	350.279	0.694	10	1	FCCF	
NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1	13763969	UDNFYAVTEKGNKD-UHFFFAOYSA-N	366.506	0.845	10	1	FCCF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)C(=O)C(=O)[C@H]2O	587830953	GIWHTHOSOGVWTN-DKEGVVEDSA-N	356.147	0.400	10	1	FCCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)OCCCO)O2)c(=O)[nH]c1=O	26752446	VVWFGRQGPQVDNH-GMTAPVOTSA-N	369.334	0.347	10	1	FCCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)C(=O)C(=O)[C@@H]2O	587835729	XUOLNPPUDSBHIO-BBILFIDLSA-N	356.147	0.400	10	1	FCCF	
C[C@]12O[C@H]1[C@@H](O)c1c3c(n(C#N)c1C2=O)C(=O)c1c(O)cccc1C3=O	85596600	KDYOPCMAEMQJTG-RYQLBKOJSA-N	350.286	0.685	10	1	FCCF	biogenic
[N-]=[N+]=NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1c2c(F)cccc2C[C@@H]2CCCN21	963098651	IXMRXVOCQKNJMJ-AFKMOYQHSA-N	366.393	0.641	10	1	FCCF	
O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@@]1(O)CCO[C@H]1O3	15147597	RXXLFVCMWUHESA-ROUUACIJSA-N	356.286	0.905	10	1	FCCF	biogenic
O=C1C2=N[C@H]3C[C@@]45C[C@@H]([C@@H](O)C[C@@]4(O)S3)N3CCc4c[nH]c1c4C3=C25	2356723741	SHNGYSGUXJLILX-SBTPETQXSA-N	355.419	0.910	10	1	FCCF	
O=C1C2=N[C@H]3C[C@@]45C(=C[C@H](O)[C@@H]([C@H]4O)N4CCc6c[nH]c1c6C4=C25)S3	2356723591	NSJVSUYDWCASQB-HMDFNQIGSA-N	353.403	0.686	10	1	FCCF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)C(=O)C(=O)[C@@H]2O	587835731	XUOLNPPUDSBHIO-JSFYBLSTSA-N	356.147	0.400	10	1	FCCF	
COC(=O)[C@H](CC(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	238741541	SQXHDRVCMRBLSB-BKGUHNETSA-N	368.294	0.371	10	1	FCCF	
CN(C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O	13727947	GZHYGBSJJZPBHI-UHFFFAOYSA-N	360.413	0.527	10	1	FCCF	
COc1cccc2c1C(=O)[C@@]1(O)OC(=O)c3cc(C)cc(O)c3[C@@]1(O)C2=O	31162102	MBFZZIFXYGXSFB-RTBURBONSA-N	370.313	0.835	10	1	FCCF	biogenic
NC(=O)[C@@H]1CCCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1	39094622	MFIQKVOAHGQQCG-OKUINBFDSA-N	354.279	0.872	10	1	FCCF	
NCCNc1ccc(NCCNCCO)c2c1C(=O)c1ccccc1C2=O	29411606	HQUHDZKCORKVGW-UHFFFAOYSA-N	368.437	0.826	10	1	FCCF	
COCCNC(=O)C[C@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@@H](CO)O1	95901407	PVIMYLFPPJLUTA-ZSFPCNDZSA-N	364.442	0.900	10	1	FCCF	
CCC[C@H]1O[C@H](CC(=O)O)C[C@]2(O)C(=O)c3cccc(O)c3C(=O)[C@@]12O	96921448	XDYYASNFOIEXFT-LGIYFBNJSA-N	364.350	0.666	10	1	FCCF