smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#CC(OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O)=C(C=CC(=O)O)CC(=O)O	2356683991	IZWPESYNFHLISZ-BWKUPRTRSA-N	359.287	-2.917	50	1	FAGF	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)C(Cl)Cl)[C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]1O	28243222	ONZGULWMOKGIEP-NLFNCSCTSA-N	364.247	-1.174	50	1	FAGF	
CC(C)C[C@H](NC(=O)CN1C=C[C@H](N2CCOCC2)CC1=O)B(O)O	169960755	YTSQCFSXPVGUAF-KBPBESRZSA-N	353.228	-1.024	50	1	FAGF	
N#C/C=C/c1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	72105113	BOBJSVJSCXBKSH-HFVMFMDWSA-N	359.231	-1.169	50	1	FAGF	
CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O	73197928	QXSVKQKIGCAZOA-MLRMMBSGSA-N	354.363	-1.538	50	1	FAGF	
CS[C@H]1O[C@H]([C@@H](NC(=O)C(Cl)Cl)[C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]1O	28243245	ONZGULWMOKGIEP-MGUAIANMSA-N	364.247	-1.174	50	1	FAGF	
Cn1c(=O)n(C)c(=O)n(CCCCCC[S@@](=O)CC(=O)NN)c1=O	84704376	LZWKBDHQQOJUPG-DEOSSOPVSA-N	361.424	-2.455	50	1	FAGF	
N#CC(O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)=C(C=CC(=O)O)CC(=O)O	2356683992	IZWPESYNFHLISZ-DBTFEGCXSA-N	359.287	-2.917	50	1	FAGF	
CO[C@@H]1[C@@H](O)/C(=C\C#N)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]1O	33846939	SDYUFOBSNZFKRM-VUEAQFCCSA-N	361.347	-3.238	50	1	FAGF	in-man
CC1(C)O[C@@H]2CO[C@@]3(C(=O)NNS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	13488112	SWRLPUGZUYBDEP-HZLHGAJGSA-N	367.380	-1.791	50	1	FAGF	
O=C(CBr)NC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	40525811	JBRMYJCCNQDWSE-ACLDMZEESA-N	366.143	-1.165	50	1	FAGF	
C=C1CC[C@@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]12	2356530058	AXRDNJSAMZHPMN-VSPOPZGASA-N	358.343	-2.061	50	1	FAGF	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1NC(=O)N(CCCl)N=O	17212053	FCDZYIGVKBCDSO-HHKYUTTNSA-N	369.758	-1.057	50	1	FAGF	
C[C@@]1(O)CC[C@@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356656687	XQUFDDXBHJINGZ-PRJRMUKASA-N	360.359	-1.981	50	1	FAGF	
CO[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(=C1C=O)CC[C@@H]2C	2356664710	GJIPHVJRZYUQLH-MPHNIGFLSA-N	374.386	-1.327	50	1	FAGF	
COc1cc(C=NNC(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)ccc1O	2356729025	AEGXMLRTBQQNMK-XVIXHAIJSA-N	371.346	-2.166	50	1	FAGF	
CCOC(=O)[C@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O	73197561	TZKVALJHLJILLI-WCQGTBRESA-N	370.362	-2.327	50	1	FAGF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[C@@H](O)C(Cl)Cl	28707703	RIUVGKOJEPBXGJ-RFYOXGOASA-N	357.146	-2.015	50	1	FAGF	
Cn1c(=O)n(C)c(=O)n(C[C@@H](O)CS(=O)(=O)CC(=O)NN)c1=O	84713649	HVDMLZUBZKPFNA-ZCFIWIBFSA-N	351.341	-4.989	50	1	FAGF	
Nc1nc2c(c(=O)[nH]1)n(CCCl)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	4770534	BEZLNGFXMMIPIH-KQYNXXCUSA-N	361.742	-2.681	50	1	FAGF	
C[C@]1(O)CC[C@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356656684	XQUFDDXBHJINGZ-IHLMNVCXSA-N	360.359	-1.981	50	1	FAGF	
C[C@H]1C[C@@H](O)[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	238732737	FXWPDMYNUJVFJZ-LXIBEPDZSA-N	360.359	-2.125	50	1	FAGF	
N#CC(O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)=C(C=CC(=O)O)CC(=O)O	2356683993	IZWPESYNFHLISZ-KJKVDNPUSA-N	359.287	-2.917	50	1	FAGF	
C[C@@]1(O)CC[C@H]2C(C=O)=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	34477097	XQUFDDXBHJINGZ-UQSUZELCSA-N	360.359	-1.981	50	1	FAGF	
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1NC(=O)N(CCCl)N=O	17212055	FCDZYIGVKBCDSO-NZHYYXIDSA-N	369.758	-1.057	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](CO)CC[C@@H]12	257505178	OPOZWTHEMHRWNN-DZCYMHKXSA-N	360.359	-2.123	50	1	FAGF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[C@H](O)CBr	33815169	YFEUJWDFTBZTDE-JQCXWYLXSA-N	351.153	-1.394	50	1	FAGF	
CC(=O)NNC(=O)c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356457115	DCBSQOUMMSMBMY-VUABOHJTSA-N	370.314	-2.262	50	1	FAGF	
CO[C@@H]1[C@@H](O)C(=CC#N)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]1O	2356606509	SDYUFOBSNZFKRM-ODXYMYPSSA-N	361.347	-3.238	50	1	FAGF	
CO[C@@H]1[C@@H](O)/C(=C\C#N)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@H]1O	14709236	SDYUFOBSNZFKRM-PQZJNHFWSA-N	361.347	-3.238	50	1	FAGF	endogenous,in-man
Cn1c(=O)n(C)c(=O)n(C[C@H](O)CS(=O)(=O)CC(=O)NN)c1=O	84713647	HVDMLZUBZKPFNA-LURJTMIESA-N	351.341	-4.989	50	1	FAGF	
C[C@]1(O)CC[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	196125653	XQUFDDXBHJINGZ-YOPUQRQPSA-N	360.359	-1.981	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC[C@H]2CO	257505179	OPOZWTHEMHRWNN-MYNXRHQXSA-N	360.359	-2.123	50	1	FAGF	
N#C/C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)=C(\C=C\C(=O)O)CC(=O)O	238785479	IZWPESYNFHLISZ-OEMZQTHYSA-N	359.287	-2.917	50	1	FAGF	
Nc1nc2c(c(=O)[nH]1)n(CCCl)c(=O)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	27106338	BEZLNGFXMMIPIH-CRKDRTNXSA-N	361.742	-2.681	50	1	FAGF	
CO[C@H]1[C@@H](O)C(=CC#N)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]1O	2356606508	SDYUFOBSNZFKRM-LYOSWPPHSA-N	361.347	-3.238	50	1	FAGF	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1NC(=O)N(CCCl)N=O	17212050	FCDZYIGVKBCDSO-QUARPLMYSA-N	369.758	-1.057	50	1	FAGF	
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O)C(=O)O	13526814	BURBYWNSQNXLSI-ACZMJKKPSA-N	369.421	-1.459	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=CC[C@@H]12	2356573865	CSSBAEZXGJABKW-XZDWHSDYSA-N	358.343	-2.203	50	1	FAGF	
N[C@@H](CCCNC(=O)c1ncn2c(=O)n(CCCl)nnc12)C(=O)O	27633768	CTMNNMUEHJHIJJ-ZETCQYMHSA-N	357.758	-1.553	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@H]12	238743083	CSSBAEZXGJABKW-MBURURHXSA-N	358.343	-2.203	50	1	FAGF	
O=C(CBr)NC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	28009662	JBRMYJCCNQDWSE-LKEWCRSYSA-N	366.143	-1.165	50	1	FAGF	
Nc1nc2c(c(=O)[nH]1)n(CCCl)c(=O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	27106333	BEZLNGFXMMIPIH-WDHZHIADSA-N	361.742	-2.681	50	1	FAGF	
O=[N+]([O-])C(COOCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	68603618	PEQMZZZEAAXTNS-UHFFFAOYSA-N	360.104	-2.098	50	1	FAGF	biogenic
CO[C@H]1[C@@H](O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)/C(=C/C#N)[C@@H]1O	14709232	SDYUFOBSNZFKRM-WICMJHOKSA-N	361.347	-3.238	50	1	FAGF	endogenous,in-man
C[C@]1(O)CC[C@@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356656686	XQUFDDXBHJINGZ-PFDSRBNVSA-N	360.359	-1.981	50	1	FAGF	
N=C(N)Nc1cccc(C(=O)NNC(=O)N[C@@H](CC(=O)O)C(N)=O)c1	3963386	RWPTVACWWYHISB-QMMMGPOBSA-N	351.323	-1.735	50	1	FAGF	
N[C@H](CSSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	2356672919	BURBYWNSQNXLSI-FSDSQADBSA-N	369.421	-1.459	50	1	FAGF	
CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O	62260285	TZKVALJHLJILLI-DLOVCJGASA-N	370.362	-2.327	50	1	FAGF	
CN(N=O)C(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	169321278	WSECFPDQNNVACV-IOSLPCCCSA-N	352.311	-1.650	50	1	FAGF	
CO[C@H]1[C@@H](O)C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)/C(=C/C#N)[C@@H]1O	33846941	SDYUFOBSNZFKRM-UOFSFENQSA-N	361.347	-3.238	50	1	FAGF	in-man
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O	40685025	OOZPJZGRKKKCLH-CUUUUGJESA-N	354.856	-1.369	50	1	FAGF	
N#CC(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C(C=CC(=O)O)CC(=O)O	2356379196	LABCALMTQNDOAI-BCTPILQISA-N	359.287	-2.304	50	1	FAGF	
OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](OO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	85645734	RKKIZOBOXTZULK-DHUSWFQYSA-N	362.331	-2.870	50	1	FAGF	biogenic,in-vitro
CO[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(=C1C=O)CC[C@H]2C	2356664711	GJIPHVJRZYUQLH-VGILPDQOSA-N	374.386	-1.327	50	1	FAGF	
CCOC(=O)/C(C#N)=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	40828695	MYQZREIBPFMKQP-OCTANDHXSA-N	351.315	-1.353	50	1	FAGF	
CO[C@@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(=C1C=O)CC[C@@H]2C	2356664709	GJIPHVJRZYUQLH-GPZXNCOSSA-N	374.386	-1.327	50	1	FAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@@H]1NC(=O)N(CCCl)N=O	5810558	FCDZYIGVKBCDSO-ORMBPQIASA-N	369.758	-1.057	50	1	FAGF	
CC1(C)OC[C@@H]2O[C@@]3(C(=O)NNS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	13488109	WCFLEFCUGZKYOQ-FLNNQWSLSA-N	367.380	-1.791	50	1	FAGF	
N[C@H](CCCNC(=O)c1ncn2c(=O)n(CCCl)nnc12)C(=O)O	27633774	CTMNNMUEHJHIJJ-SSDOTTSWSA-N	357.758	-1.553	50	1	FAGF	
C[C@@H]1CC[C@@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356695018	QCCRICPXIMDIGF-VIBVTTNOSA-N	360.359	-1.981	50	1	FAGF	
CS[C@H]1O[C@@H]([C@@H](NC(=O)[C@@H]2CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26376501	OOZPJZGRKKKCLH-RFDCCQRKSA-N	354.856	-1.369	50	1	FAGF	
CS[C@@H]1O[C@H]([C@@H](NC(=O)C(Cl)Cl)[C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]1O	28243237	ONZGULWMOKGIEP-XWMSRAOLSA-N	364.247	-1.174	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@@H]12	2356573862	CSSBAEZXGJABKW-ITTLNOCASA-N	358.343	-2.203	50	1	FAGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	253703310	OOZPJZGRKKKCLH-CGMFQTFHSA-N	354.856	-1.369	50	1	FAGF	
O=c1[nH]c(=O)n([C@H]2O[C@H](CI)[C@@H](O)[C@H]2O)cc1F	25965651	KTXQKYNSEWRSDM-UNGCPHIMSA-N	372.090	-1.270	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)CC[C@@H]12	2356556779	OPOZWTHEMHRWNN-BHVHCONTSA-N	360.359	-2.123	50	1	FAGF	
C=C1[C@@H](O)C[C@@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356391151	KGDIDCUROGOWDM-ZYHDMZQHSA-N	358.343	-2.205	50	1	FAGF	
OCC1=C[C@@H](O)[C@H]2C=CO[C@@H](OO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356768692	RKKIZOBOXTZULK-RNDVCNJYSA-N	362.331	-2.870	50	1	FAGF	
N#C/C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C(\C=C\C(=O)O)CC(=O)O	14773875	LABCALMTQNDOAI-WJEYDPBQSA-N	359.287	-2.304	50	1	FAGF	endogenous,in-man
CO[C@H]1O[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(=C1C=O)CC[C@H]2C	238747352	GJIPHVJRZYUQLH-YUWYTODRSA-N	374.386	-1.327	50	1	FAGF	
COC(=O)[C@@H](N)CCCNC(=O)c1ncn2c(=O)n(CCCl)nnc12	27635507	CGPPSFMTXRJOJE-QMMMGPOBSA-N	371.785	-1.465	50	1	FAGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)C(Cl)Cl)[C@H](C)O)[C@H](O)[C@H](O)[C@@H]1O	43504204	ONZGULWMOKGIEP-AWNZCHIVSA-N	364.247	-1.174	50	1	FAGF	
COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	95808922	WUOLQHCWAWEPFP-GEVGELFCSA-N	364.395	-1.962	50	1	FAGF	
C[C@H]1CC[C@@]2(O)C(C=O)=CO[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]12	238750963	QCCRICPXIMDIGF-NZQPKONLSA-N	360.359	-1.981	50	1	FAGF	
C=C1[C@@H](O)C[C@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356391148	KGDIDCUROGOWDM-YRLMHQDLSA-N	358.343	-2.205	50	1	FAGF	
COC(=O)CC(C=CC(=O)O)=C(C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356630027	ZAGGPLANHIGDAL-OBZOPLTCSA-N	373.314	-2.216	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2C(CO)=CC[C@H]12	2356573864	CSSBAEZXGJABKW-OXPXBNPESA-N	358.343	-2.203	50	1	FAGF	
C[C@@H]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356695019	QCCRICPXIMDIGF-VPRPOCGHSA-N	360.359	-1.981	50	1	FAGF	
C[C@@H]1C[C@@H](O)[C@@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356487592	FXWPDMYNUJVFJZ-DHYYTGRQSA-N	360.359	-2.125	50	1	FAGF	
Cc1c(C(=O)NNC(N)=S)nnn1-c1ccc(S(N)(=O)=O)cc1	1857592193	VTDPDGHUGBKQSI-UHFFFAOYSA-N	355.405	-1.299	50	1	FAGF	
CS(=O)(=O)N(CCBr)N(S(C)(=O)=O)S(C)(=O)=O	26296625	IOKJGAWFOQDOJY-UHFFFAOYSA-N	373.272	-1.221	50	1	FAGF	
O=C(CBr)NC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	40525813	JBRMYJCCNQDWSE-FJXKBIBVSA-N	366.143	-1.165	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H](CO)CC[C@@H]12	2356556781	OPOZWTHEMHRWNN-OZPMBQHSSA-N	360.359	-2.123	50	1	FAGF	
Cn1c(=O)n(C)c(=O)n(CCCCCC[S@](=O)CC(=O)NN)c1=O	84704379	LZWKBDHQQOJUPG-XMMPIXPASA-N	361.424	-2.455	50	1	FAGF	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](I)[C@H]2O)c(=O)n1	168997064	RCDZITCBDGNGBJ-XVFCMESISA-N	353.116	-1.120	50	1	FAGF	
CO[C@H]1[C@@H](O)/C(=C\C#N)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C[C@H]1O	14709235	SDYUFOBSNZFKRM-OROHYEIQSA-N	361.347	-3.238	50	1	FAGF	endogenous,in-man
C[C@@]1(O)CC[C@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356656685	XQUFDDXBHJINGZ-NQGPOECKSA-N	360.359	-1.981	50	1	FAGF	
COc1cc(C=NNC(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O	2356729023	AEGXMLRTBQQNMK-MBJXGIAVSA-N	371.346	-2.166	50	1	FAGF	
CC(C)C[C@H](NC(=O)CN1C=C[C@@H](N2CCOCC2)CC1=O)B(O)O	169960751	YTSQCFSXPVGUAF-KGLIPLIRSA-N	353.228	-1.024	50	1	FAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(C)=O)[C@H]1NC(=O)N(CCCl)N=O	5810559	FCDZYIGVKBCDSO-KAMPLNKDSA-N	369.758	-1.057	50	1	FAGF	
N#C/C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C(\C=C\C(=O)O)CC(=O)O	14773871	LABCALMTQNDOAI-GHKJDUEISA-N	359.287	-2.304	50	1	FAGF	endogenous,in-man
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](I)[C@@H]2O)c(=O)n1	40465064	RCDZITCBDGNGBJ-UCVXFZOQSA-N	353.116	-1.120	50	1	FAGF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@H](Cl)[C@H](O)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	2356557594	UQIIRUVWWCGLJA-BAEBHOBXSA-N	368.766	-2.752	50	1	FAGF	
COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	95808921	WUOLQHCWAWEPFP-JHVMVKLXSA-N	364.395	-1.962	50	1	FAGF	
C[C@@H]1[C@@H](O)C[C@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356505760	OYOXNRVULYNDRW-RHUCDFSRSA-N	360.359	-2.125	50	1	FAGF	
N[C@H](CCC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O)C(=O)O	2356672918	BURBYWNSQNXLSI-DSYKOEDSSA-N	369.421	-1.459	50	1	FAGF	
Nc1ccn([C@@H]2O[C@H](CO)[C@H](I)[C@H]2O)c(=O)n1	168997132	RCDZITCBDGNGBJ-PXBUCIJWSA-N	353.116	-1.120	50	1	FAGF	
COC(=O)CC(C=CC(=O)O)=C(C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356630026	ZAGGPLANHIGDAL-KIHUBXBXSA-N	373.314	-2.216	50	1	FAGF	
COC(=O)CC(/C=C/C(=O)O)=C(\C#N)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	238779921	ZAGGPLANHIGDAL-LIVJIHFKSA-N	373.314	-2.216	50	1	FAGF	
C[C@@H]1C[C@@H](O)[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	238772996	FXWPDMYNUJVFJZ-BRFHNOGMSA-N	360.359	-2.125	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@H]1CC[C@H]2CO	2356556778	OPOZWTHEMHRWNN-ATWSYKFQSA-N	360.359	-2.123	50	1	FAGF	
CC(C)C[C@H](N)C(=O)NC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O	5454174	BRLOZZKKEWGIEL-UTUOFQBUSA-N	361.443	-2.008	50	1	FAGF	biogenic,in-vitro
CO[C@@H]1[C@H](O)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=CC#N)[C@H]1O	2356606511	SDYUFOBSNZFKRM-UEZCKYPQSA-N	361.347	-3.238	50	1	FAGF	
CS[C@H]1O[C@H]([C@@H](NC(=O)[C@@H]2CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26376504	OOZPJZGRKKKCLH-GSIRJEMZSA-N	354.856	-1.369	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)CC[C@H]12	2356556780	OPOZWTHEMHRWNN-HLMDKDRASA-N	360.359	-2.123	50	1	FAGF	
CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NNS(N)(=O)=O)O[C@@H]1OC(C)(C)O[C@H]21	13488111	TVYHKAMWADHYBX-WASRKXDBSA-N	367.380	-1.793	50	1	FAGF	
O=C(CBr)NC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	40525809	JBRMYJCCNQDWSE-ZKWXMUAHSA-N	366.143	-1.165	50	1	FAGF	
N[C@@H](CCC(=O)N[C@@H](CS[S@@](=O)O)C(=O)NCC(=O)O)C(=O)O	263614675	QUBUTNSZZFICHL-WDSKDSINSA-N	371.393	-2.266	50	1	FAGF	in-vitro
N#CC(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)=C(C=CC(=O)O)CC(=O)O	2356683994	IZWPESYNFHLISZ-WNWFYDSVSA-N	359.287	-2.917	50	1	FAGF	
CO[C@@H]1[C@@H](O)C[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)/C(=C/C#N)[C@@H]1O	14709229	SDYUFOBSNZFKRM-XGLYNPSLSA-N	361.347	-3.238	50	1	FAGF	endogenous,in-man
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[C@@H](O)CBr	27842064	YFEUJWDFTBZTDE-RBXMUDONSA-N	351.153	-1.394	50	1	FAGF	
C[C@H]1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C=O)[C@@H]2C[C@H]1O	2356505757	OYOXNRVULYNDRW-CGWPGIFYSA-N	360.359	-2.125	50	1	FAGF	
C[C@@H]1CC[C@@]2(O)C(C=O)=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	238762494	QCCRICPXIMDIGF-QYUCZEIXSA-N	360.359	-1.981	50	1	FAGF	
N#CC(=CC=C(CC(=O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356405650	ZPPZJVCHAOWCGT-KSXHLQSHSA-N	359.287	-2.304	50	1	FAGF	
C[C@@H]1C[C@@H](O)[C@@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	238744641	FXWPDMYNUJVFJZ-ULNNLTOGSA-N	360.359	-2.125	50	1	FAGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)C(Cl)Cl)[C@H](C)O)[C@H](O)[C@@H](O)[C@@H]1O	253636141	ONZGULWMOKGIEP-QPQAQWPFSA-N	364.247	-1.174	50	1	FAGF	
CO[C@@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(=C1C=O)CC[C@H]2C	2356664708	GJIPHVJRZYUQLH-GCEIZJNMSA-N	374.386	-1.327	50	1	FAGF	
C[C@@H]1CC[C@]2(O)C(C=O)=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	238757066	QCCRICPXIMDIGF-PHXIFTSBSA-N	360.359	-1.981	50	1	FAGF	
C=C1[C@@H](O)C[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	35966357	KGDIDCUROGOWDM-WDALVHIASA-N	358.343	-2.205	50	1	FAGF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@H](O)[C@H](Cl)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356557597	UQIIRUVWWCGLJA-NKGDAGGMSA-N	368.766	-2.752	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)CC[C@H]12	238760769	OPOZWTHEMHRWNN-DYQHZTAUSA-N	360.359	-2.123	50	1	FAGF	
N=C(N)Nc1cccc(C(=O)NNC(=O)N[C@H](CC(=O)O)C(N)=O)c1	13558902	RWPTVACWWYHISB-MRVPVSSYSA-N	351.323	-1.735	50	1	FAGF	
C=C1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	238741630	AXRDNJSAMZHPMN-SGVHDBMBSA-N	358.343	-2.061	50	1	FAGF	
CS[C@H]1O[C@@H]([C@@H](NC(=O)C(Cl)Cl)[C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]1O	28243229	ONZGULWMOKGIEP-SMCHCYMJSA-N	364.247	-1.174	50	1	FAGF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1[C@H](O)C(Cl)Cl	28707705	RIUVGKOJEPBXGJ-DJBGLHMESA-N	357.146	-2.015	50	1	FAGF	
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](I)[C@@H]2O)c(=O)n1	40465065	RCDZITCBDGNGBJ-VXUIKNBNSA-N	353.116	-1.120	50	1	FAGF	
N#C/C(O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O)=C(\C=C\C(=O)O)CC(=O)O	238780272	IZWPESYNFHLISZ-QSGXCWNZSA-N	359.287	-2.917	50	1	FAGF	
Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CC(=O)NN)[C@@H](O)[C@H]1O	40873463	UOTYBAWAEFLDES-FRJWGUMJSA-N	366.382	-2.742	50	1	FAGF	
N#C/C(=C\C=C(/CC(=O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238785606	ZPPZJVCHAOWCGT-XLKUWZILSA-N	359.287	-2.304	50	1	FAGF	
Nc1nc2c(c(=O)[nH]1)n(CCCl)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	27106331	BEZLNGFXMMIPIH-HGOUYRHRSA-N	361.742	-2.681	50	1	FAGF	
O=C1NC(=O)C(C(=O)NNC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)C(=O)N1	1772627098	IMVKKDCLTQQPPR-UHFFFAOYSA-N	366.246	-1.565	50	1	FAGF	
N[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	2356672920	BURBYWNSQNXLSI-QYNIQEEDSA-N	369.421	-1.459	50	1	FAGF	
Cc1cc(=O)n2c(C(=O)NN)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1	1857601177	AIXSTQCTLIYDOD-UHFFFAOYSA-N	363.359	-1.560	50	1	FAGF	
C[C@H]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356695016	QCCRICPXIMDIGF-GHOVXKCTSA-N	360.359	-1.981	50	1	FAGF	
OCC1=C[C@H](O)[C@H]2C=CO[C@@H](OO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356768693	RKKIZOBOXTZULK-WNYVTQKESA-N	362.331	-2.870	50	1	FAGF	
O=CN1C[C@H](NOS(=O)(=O)O)CC[C@H]1C(=O)NNC(=O)C1CNC1	263620494	HAUQKJYOKXFFAB-BDAKNGLRSA-N	365.368	-3.333	50	1	FAGF	in-vitro
C[C@@H]1[C@@H](O)C[C@@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	238745255	OYOXNRVULYNDRW-SNXRZMTMSA-N	360.359	-2.125	50	1	FAGF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)O)B(O)O	195197361	HCNDLGWJBPXHMI-NWDGAFQWSA-N	352.200	-1.111	50	1	FAGF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@H](O)[C@@H](Cl)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356557595	UQIIRUVWWCGLJA-GSVQYHBWSA-N	368.766	-2.752	50	1	FAGF	
COc1cc(C=NNC(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O	2356729024	AEGXMLRTBQQNMK-XHJNMGKDSA-N	371.346	-2.166	50	1	FAGF	
N#C/C(O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C(\C=C\C(=O)O)CC(=O)O	257470025	LABCALMTQNDOAI-TVSIFEPRSA-N	359.287	-2.304	50	1	FAGF	endogenous,in-man
OCC1=C[C@H](O)[C@@H]2C=CO[C@@H](OO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356768691	RKKIZOBOXTZULK-DELVKPDFSA-N	362.331	-2.870	50	1	FAGF	
C[C@@H]1C[C@H](O)[C@@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356487594	FXWPDMYNUJVFJZ-QAGNILCVSA-N	360.359	-2.125	50	1	FAGF	
COC(=O)CCCCCCC(=O)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	95808910	WUOLQHCWAWEPFP-PLOIPKOGSA-N	364.395	-1.962	50	1	FAGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CCN2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	253703315	OOZPJZGRKKKCLH-VIPHSPHXSA-N	354.856	-1.369	50	1	FAGF	
OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@H](O)[C@H](Cl)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	2356557596	UQIIRUVWWCGLJA-MECOAOGASA-N	368.766	-2.752	50	1	FAGF	
O=C(CBr)NC[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	28009642	JBRMYJCCNQDWSE-BHNWBGBOSA-N	366.143	-1.165	50	1	FAGF	
N#C/C(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=C(\C=C\C(=O)O)CC(=O)O	38212399	LABCALMTQNDOAI-NMOOFIQRSA-N	359.287	-2.304	50	1	FAGF	in-man
O=C(CBr)NC[C@@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	40525815	JBRMYJCCNQDWSE-BKPPORCPSA-N	366.143	-1.165	50	1	FAGF	
Nc1ccn([C@@H]2O[C@H](CO)[C@H](I)[C@@H]2O)c(=O)n1	168997551	RCDZITCBDGNGBJ-YDKYIBAVSA-N	353.116	-1.120	50	1	FAGF	
CCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)[C@H]1CCCN1C(C)=O	1772628618	TZKVALJHLJILLI-YUSALJHKSA-N	370.362	-2.327	50	1	FAGF	
Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2Cl)c(=O)[nH]c1=O	13538479	ZSKDLXBFUZKPRR-JXOAFFINSA-N	356.655	-1.180	50	1	FAGF	
OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](OO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356768690	RKKIZOBOXTZULK-BOXDVVJRSA-N	362.331	-2.870	50	1	FAGF	
COc1cc(C=NNC(=O)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)ccc1O	2356729022	AEGXMLRTBQQNMK-IKOXMDCHSA-N	371.346	-2.166	50	1	FAGF	
CN(N=O)C(=O)N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	169320515	YSEFLAXSKCPVDC-HUKYDQBMSA-N	352.311	-1.650	50	1	FAGF	
C[C@H]1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	6037772	QCCRICPXIMDIGF-UHONDKDASA-N	360.359	-1.981	50	1	FAGF	
C[C@H]1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C=O)[C@H]2C[C@H]1O	2356505759	OYOXNRVULYNDRW-OUUBZRRDSA-N	360.359	-2.125	50	1	FAGF	
COC(=O)[C@H]1CSCc2cc(B(O)O)ccc2N(CCO)CCN1	1857554023	UZGXOKBVBSOUDW-CYBMUJFWSA-N	354.237	-1.457	50	1	FAGF	
C=C1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356530060	AXRDNJSAMZHPMN-ZDTWTMETSA-N	358.343	-2.061	50	1	FAGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)C(Cl)Cl)[C@H](C)O)[C@H](O)[C@@H](O)[C@H]1O	253636145	ONZGULWMOKGIEP-XXJZSUNBSA-N	364.247	-1.174	50	1	FAGF	
CCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O	73197562	TZKVALJHLJILLI-MVWJERBFSA-N	370.362	-2.327	50	1	FAGF	
C[C@H]1CC[C@@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356695017	QCCRICPXIMDIGF-NDNNRLCISA-N	360.359	-1.981	50	1	FAGF	
N#C/C(=C\C=C(\CC(=O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33834052	ZPPZJVCHAOWCGT-GLLLKYJOSA-N	359.287	-2.304	50	1	FAGF	biogenic,in-vitro
O=CC1=CO[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C(CO)=CC[C@H]12	2356573863	CSSBAEZXGJABKW-LBGWGVMLSA-N	358.343	-2.203	50	1	FAGF	
C[C@@H]1C[C@H](O)[C@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356487591	FXWPDMYNUJVFJZ-CGWPGIFYSA-N	360.359	-2.125	50	1	FAGF	
C[C@@H]1C[C@@H](O)[C@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356487593	FXWPDMYNUJVFJZ-OUUBZRRDSA-N	360.359	-2.125	50	1	FAGF	
NS(=O)(=O)c1ccc(NNC(=O)CN(CC(=O)O)CC(=O)O)cc1	13472902	MBHBEOHPWCUFJE-UHFFFAOYSA-N	360.348	-1.752	50	1	FAGF	
Cn1c(=O)n(C)c(=O)n(CCCCCS(=O)(=O)CC(=O)NN)c1=O	84709295	CXPIEVUSCVWJEL-UHFFFAOYSA-N	363.396	-3.179	50	1	FAGF	
CO[C@@H]1[C@@H](O)C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)/C(=C/C#N)[C@@H]1O	33846940	SDYUFOBSNZFKRM-IBROSAINSA-N	361.347	-3.238	50	1	FAGF	in-man
O=C(CBr)NC[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	28009645	JBRMYJCCNQDWSE-OOZYFLPDSA-N	366.143	-1.165	50	1	FAGF	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)[C@@H]2CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26376499	OOZPJZGRKKKCLH-SGGUXKMISA-N	354.856	-1.369	50	1	FAGF	
COC(=O)CCCCCCC(=O)N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	95809401	WUOLQHCWAWEPFP-WOONOYSGSA-N	364.395	-1.962	50	1	FAGF	
CC(=O)NNC(=O)c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	238733971	DCBSQOUMMSMBMY-QKZHPOIUSA-N	370.314	-2.262	50	1	FAGF	
N#C/C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C(\C=C\C(=O)O)CC(=O)O	14773883	LABCALMTQNDOAI-SIEWBLLKSA-N	359.287	-2.304	50	1	FAGF	endogenous,in-man
C=C1CC[C@@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	2356530059	AXRDNJSAMZHPMN-XMMDLHNASA-N	358.343	-2.061	50	1	FAGF	
COC(=O)[C@@H]1CSCc2cc(B(O)O)ccc2N(CCO)CCN1	1857554024	UZGXOKBVBSOUDW-ZDUSSCGKSA-N	354.237	-1.457	50	1	FAGF	
CO[C@H]1[C@@H](O)/C(=C\C#N)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]1O	257539509	SDYUFOBSNZFKRM-ODZHPXOWSA-N	361.347	-3.238	50	1	FAGF	endogenous,in-man
CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1NC(=O)N(CCCl)N=O	17212058	FCDZYIGVKBCDSO-XXFSISAASA-N	369.758	-1.057	50	1	FAGF	
N#CC(=CC=C(CC(=O)O)C(=O)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356405649	ZPPZJVCHAOWCGT-GQIGJGOHSA-N	359.287	-2.304	50	1	FAGF	
N#C/C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(\C=C\C(=O)O)CC(=O)O	16939938	LABCALMTQNDOAI-XRSQCSJWSA-N	359.287	-2.304	50	1	FAGF	
CO[C@@H]1[C@H](O)C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)/C(=C/C#N)[C@H]1O	257539507	SDYUFOBSNZFKRM-CFIMLVJISA-N	361.347	-3.238	50	1	FAGF	endogenous,in-man
CN(CC(=O)O)NC(=O)C[C@H](CCN)NC(=O)[C@@H](N)Cc1ccccc1	1857581679	FBSPIGLOCSOIOJ-KBPBESRZSA-N	365.434	-1.172	50	1	FAGF	
COC(=O)[C@H](N)CCCNC(=O)c1ncn2c(=O)n(CCCl)nnc12	27635513	CGPPSFMTXRJOJE-MRVPVSSYSA-N	371.785	-1.465	50	1	FAGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)C(Cl)Cl)[C@H](C)O)[C@H](O)[C@H](O)[C@H]1O	253636143	ONZGULWMOKGIEP-RDMTZDKBSA-N	364.247	-1.174	50	1	FAGF	
Nc1ccn([C@H]2O[C@H](CO)[C@@H](I)[C@@H]2O)c(=O)n1	169290101	RCDZITCBDGNGBJ-GVYWOMJSSA-N	353.116	-1.120	50	1	FAGF	
CO[C@H]1[C@@H](O)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@@H]1O	238753987	SDYUFOBSNZFKRM-YODNPNMUSA-N	361.347	-3.238	50	1	FAGF	
O=CC1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](CO)CC[C@@H]12	257505180	OPOZWTHEMHRWNN-NJWBNDJUSA-N	360.359	-2.123	50	1	FAGF	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](I)[C@@H]2O)c(=O)n1	168997459	RCDZITCBDGNGBJ-CCXZUQQUSA-N	353.116	-1.120	50	1	FAGF	
N#C/C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C(\C=C\C(=O)O)CC(=O)O	14773879	LABCALMTQNDOAI-YFTDIVINSA-N	359.287	-2.304	50	1	FAGF	endogenous,in-man
CC(=O)NNC(=O)c1ccccc1O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356457114	DCBSQOUMMSMBMY-KLFGWDPYSA-N	370.314	-2.262	50	1	FAGF	
CS[C@@H]1O[C@H]([C@@H](NC(=O)[C@@H]2CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26376502	OOZPJZGRKKKCLH-ZUKBBFJMSA-N	354.856	-1.369	50	1	FAGF	
O=CC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)CC[C@H]12	238735812	OPOZWTHEMHRWNN-XLOWEYQUSA-N	360.359	-2.123	50	1	FAGF	
N#CC(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C(C=CC(=O)O)CC(=O)O	2356379195	LABCALMTQNDOAI-AKCLXFFXSA-N	359.287	-2.304	50	1	FAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@H]1NC(=O)N(CCCl)N=O	5810561	FCDZYIGVKBCDSO-SAVGLBRCSA-N	369.758	-1.057	50	1	FAGF	
C[C@@H]1[C@@H](O)C[C@@H]2C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]21	2356505758	OYOXNRVULYNDRW-FZQUCAICSA-N	360.359	-2.125	50	1	FAGF	
C[C@H](NC(=O)[C@@H](O)CC(=O)N(N)CC(=O)O)C(=O)NCc1ccccc1	58651074	JZPDINAZOJYWHO-JQWIXIFHSA-N	366.374	-1.655	50	1	FAGF	in-vitro
Nc1ccn([C@@H]2O[C@H](CI)[C@@H](O)[C@H]2O)c(=O)n1	58633354	ZFSSJWRSRMQVTI-XVFCMESISA-N	353.116	-1.120	50	1	FAGF	in-vitro
CO[C@H]1[C@@H](O)/C(=C\C#N)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]1O	33846938	SDYUFOBSNZFKRM-NRNCEIDXSA-N	361.347	-3.238	50	1	FAGF	in-man
CCOC(=O)[C@@H]1O[C@@H]1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O	73197563	TZKVALJHLJILLI-ZMLRMANQSA-N	370.362	-2.327	50	1	FAGF	
N#C/C(=C/C=C(/CC(=O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238785610	ZPPZJVCHAOWCGT-LOUFUEAISA-N	359.287	-2.304	50	1	FAGF	
CO[C@@H]1[C@@H](O)/C(=C\C#N)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]1O	257539508	SDYUFOBSNZFKRM-CLWXUHOJSA-N	361.347	-3.238	50	1	FAGF	endogenous,in-man
CO[C@H]1[C@H](O)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=CC#N)[C@H]1O	2356606510	SDYUFOBSNZFKRM-RICUOZJWSA-N	361.347	-3.238	50	1	FAGF	
O=C(CBr)NC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O	28009657	JBRMYJCCNQDWSE-ZXFLCMHBSA-N	366.143	-1.165	50	1	FAGF	
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@H](O)[C@H](Cl)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O	255271941	UQIIRUVWWCGLJA-YJHITKDPSA-N	368.766	-2.752	50	1	FAGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2CCN2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O	253703313	OOZPJZGRKKKCLH-DFIUSATOSA-N	354.856	-1.369	50	1	FAGF	
C=C1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C=O)[C@@H]2C[C@H]1O	2356391144	KGDIDCUROGOWDM-DJANDWOJSA-N	358.343	-2.205	50	1	FAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(C)=O)[C@@H]1NC(=O)N(CCCl)N=O	5810556	FCDZYIGVKBCDSO-ZKKRXERASA-N	369.758	-1.057	50	1	FAGF	
C=C1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]12	2356530057	AXRDNJSAMZHPMN-FLMVVWBOSA-N	358.343	-2.061	50	1	FAGF	
C[C@H]1[C@@H](O)C[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	95909936	OYOXNRVULYNDRW-LUOSXTABSA-N	360.359	-2.125	50	1	FAGF	biogenic,in-vitro
C=C1CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	238748172	AXRDNJSAMZHPMN-VWRAGFOLSA-N	358.343	-2.061	50	1	FAGF	
CO[C@H]1[C@H](O)C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)/C(=C/C#N)[C@H]1O	257539510	SDYUFOBSNZFKRM-RDKFONSTSA-N	361.347	-3.238	50	1	FAGF	endogenous,in-man
O=C1NC(=O)C(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)N1	1772657882	CDIPHTOOJIBNQH-UHFFFAOYSA-N	350.247	-1.270	50	1	FAGF	
N#C/C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)=C(\C=C/C(=O)O)CC(=O)O	238769753	IZWPESYNFHLISZ-DVQUYIKHSA-N	359.287	-2.917	50	1	FAGF	
N#C/C(=C/C=C(\CC(=O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238785604	ZPPZJVCHAOWCGT-LMLOHTKXSA-N	359.287	-2.304	50	1	FAGF	
C=C1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)OC=C(C=O)[C@H]2C[C@H]1O	2356391146	KGDIDCUROGOWDM-WSTZZKKHSA-N	358.343	-2.205	50	1	FAGF