smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=S(=O)(O)O/N=C(\Cc1ccccc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5742766	QQGLQYQXUKHWPX-YZJKANOSSA-N	409.438	-1.105	30	40	HAEB	in-man
CC1=CC(=O)C[C@](C)(CO)[C@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	253389260	DXIYOCNHJLPWQM-HTRYGLOQSA-N	402.440	-1.604	30	40	HAEB	biogenic,in-vitro
Cn1c(=O)c2c(nc(N/N=C3/C(=O)NC(=O)N=C3O)n2C[C@H](O)CO)n(C)c1=O	17206021	RIOUBBBTMWOTLP-YFKPBYRVSA-N	408.331	-3.239	30	40	HAEB	
Cc1nc(C#N)c(N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)o1	32816678	KQYJVFDCKCIZOD-UHFFFAOYSA-N	412.410	-1.049	30	40	HAEB	
NC(=S)N/N=C/[C@H](CO)O[C@H](/C=N/NC(N)=S)n1cnc2c(N)ncnc21	38802170	QAUMNRBFIINKFS-YSSYBZNYSA-N	411.477	-2.077	30	40	HAEB	
C=C[C@@H](CCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	49600285	MUPQSGHACLOUTE-DLYPEDHRSA-N	422.471	-1.597	30	40	HAEB	biogenic,in-vitro
NC(=O)C[C@H](/N=C1\C(=O)O[C@@H]([C@H](O)CO)\C1=N/[C@@H](CC(N)=O)C(=O)O)C(=O)O	8665432	HBRWMSYDSPIVOQ-WEKIMGCSSA-N	402.316	-4.196	30	40	HAEB	
O=C(ON1C(=O)CC(S(=O)(=O)O)(S(=O)(=O)O)C1=O)[C@@H](O)[C@@H](O)C(=O)O	100089365	GXDYWWJVUHQETE-DMTCNVIQSA-N	407.287	-4.518	30	40	HAEB	
CC1(C)C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=CC(=O)C2=C1SCC(=O)N2	257377397	AKXSDYSKIVXIJA-WHTUASHISA-N	401.437	-1.587	30	40	HAEB	
C=C(C(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO	31156380	MYWZGSROPRXVPM-KTKXTBTHSA-N	424.402	-1.497	30	40	HAEB	biogenic,in-vitro
C=C[C@@H](CCCCC)O[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	35454853	VXNMHZVTDWLWRX-RQPIZWJASA-N	422.471	-1.599	30	40	HAEB	biogenic,in-man
C=C[C@H](CCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	38512975	VXNMHZVTDWLWRX-DZMQVIFMSA-N	422.471	-1.599	30	40	HAEB	biogenic,in-vitro
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@]1(O)[C@@H](O)[C@H]1O[C@]12C	1529054958	XZVXEPPPQBLGMQ-QGVKABSJSA-N	420.367	-3.905	30	40	HAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COC(=S)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	5203099	KHYDJHCNPLXRHD-RBLWNENSSA-N	402.374	-5.411	30	40	HAEB	
C=C[C@@H](CCCCC)O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	35454845	VXNMHZVTDWLWRX-MAKWNOLVSA-N	422.471	-1.599	30	40	HAEB	biogenic,in-man
C=C[C@H](CCCCC)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	253501063	VXNMHZVTDWLWRX-QMVOKESCSA-N	422.471	-1.599	30	40	HAEB	endogenous,in-man
C=CCN1C(=O)/C(=C\NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)NC1=S	13174126	GSRHEKBRXOCFAQ-FPLPWBNLSA-N	418.439	-1.800	30	40	HAEB	
CN1CCN(S(=O)(=O)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CC1	48361788	HPMKVEXDJIFQMR-UHFFFAOYSA-N	411.488	-2.430	30	40	HAEB	
C/C(Cl)=C/Cn1c(NN=C2C(=O)NC(=O)NC2=O)nc2c1c(=O)n(C)c(=O)n2C	2520865	JZESAVGXTSIWCB-XQRVVYSFSA-N	422.789	-1.290	30	40	HAEB	
Cn1c(=O)c2nc(/C=N\N=C/c3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)[nH]c2n(C)c1=O	8616386	XZODQZHAZYFCBQ-OYUQAUEZSA-N	412.370	-2.313	30	40	HAEB	
C=C1[C@@H](O)[C@@]2(O)OC[C@]34[C@@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O	100063502	UCUWZJWAQQRCOR-KUFNBQNFSA-N	408.403	-1.828	30	40	HAEB	biogenic,in-vitro
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C#CC#C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	5665571	HCDPLJDUINKGRP-BLJKFXMUSA-N	406.340	-7.000	30	40	HAEB	
C=CCNC(=O)CN1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	27559058	TVDBOUFBZUFNOK-UHFFFAOYSA-N	423.539	-1.088	30	40	HAEB	
C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=CC(=O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@@H](O)[C@@]14O	256601987	UCUWZJWAQQRCOR-KDMDFEPMSA-N	408.403	-1.828	30	40	HAEB	biogenic
C=C[C@@H](CCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	38512976	VXNMHZVTDWLWRX-GNRUMFBNSA-N	422.471	-1.599	30	40	HAEB	biogenic,in-vitro
C=C[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)O	105154295	MQLSOVRLZHTATK-FUDVGBITSA-N	404.368	-1.891	30	40	HAEB	biogenic,in-vitro
CC1=CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	35464916	DXIYOCNHJLPWQM-ZFEHLXLZSA-N	402.440	-1.604	30	40	HAEB	biogenic,in-vitro
CC(=O)OCC1=C[C@@H]2CC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32	4270034	WUDFNEXILUGTAV-VNSLNOFVSA-N	412.391	-1.632	30	40	HAEB	
C=C1[C@@H](O)[C@@]2(O)OC[C@@]34[C@@H](C[C@H]5C(C)=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)OC(=O)[C@H](O)[C@@]14O	100063495	UCUWZJWAQQRCOR-AIMGAIMTSA-N	408.403	-1.828	30	40	HAEB	biogenic,in-vitro
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C#CC#C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O	17126848	HCDPLJDUINKGRP-ZFEGVFTNSA-N	406.340	-7.000	30	40	HAEB	
Cn1c(=O)c2c(nc(NN=C3C(=O)NC(=O)NC3=O)n2C[C@@H](O)CO)n(C)c1=O	9281154	RIOUBBBTMWOTLP-RXMQYKEDSA-N	408.331	-4.079	30	40	HAEB	
C/C(C/C(C)=N/c1c(N)c(=O)n(C)c(=O)n1C)=N\c1c(N)c(=O)n(C)c(=O)n1C	18211306	AFOSBFBDXAVHMB-IYJUZEOBSA-N	404.431	-1.079	30	40	HAEB	
CC1=CC(=O)C[C@](C)(CO)[C@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	35464913	DXIYOCNHJLPWQM-ZWQYRTBQSA-N	402.440	-1.604	30	40	HAEB	biogenic,in-vitro
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(OCC(N)=O)CS[C@H]12)c1ccco1	21986204	CLYVKQQKAYTLSV-JEXISXOFSA-N	424.391	-1.172	30	40	HAEB	
C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)O	44681098	MQLSOVRLZHTATK-GMNMTUJISA-N	404.368	-1.891	30	40	HAEB	biogenic,in-vitro
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COC(=S)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	5203108	KHYDJHCNPLXRHD-PQMSSWMBSA-N	402.374	-5.411	30	40	HAEB	
C=C(C(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO	31156385	MYWZGSROPRXVPM-SRDWXTFVSA-N	424.402	-1.497	30	40	HAEB	biogenic,in-vitro
O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	62240149	QQGLQYQXUKHWPX-IRGFYHQNSA-N	409.438	-1.105	30	40	HAEB	
Cn1c(=O)c2nc(/C=N/N=C/c3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)[nH]c2n(C)c1=O	17004755	XZODQZHAZYFCBQ-QJZPKIEXSA-N	412.370	-2.313	30	40	HAEB	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(CO4)[C@@H](O)[C@@]4(O)OC[C@]13[C@@H]24	299817645	MOCOVNGOINOTNW-XXJDAYKBSA-N	424.402	-2.615	30	40	HAEB	biogenic,in-vitro
C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=CC(=O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@@H](O)[C@]14O	256601995	UCUWZJWAQQRCOR-WMLBGGKVSA-N	408.403	-1.828	30	40	HAEB	biogenic
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)ON2C(=O)CCC2=O)CC1	224308541	UYDHNYKGXODDAV-UHFFFAOYSA-N	400.388	-2.318	30	40	HAEB	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@]3(O)[C@@]4(C)OC[C@@]13[C@@H]2[C@@H](O)[C@H]4O	257451557	JBDMZGKDLMGOFR-FULNIJKRSA-N	410.419	-1.953	30	40	HAEB	
O=S(=O)(O)O/N=C(\Cc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4095807	QQGLQYQXUKHWPX-BXLHIMNRSA-N	409.438	-1.105	30	40	HAEB	biogenic,in-vitro
N/C(=N/O)c1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4824931	QAEPUIBGLXEWGC-YWARTMNGSA-N	403.193	-1.518	30	40	HAEB	
Cn1c(=O)c2nc(/C=N\N=C\c3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)[nH]c2n(C)c1=O	8616387	XZODQZHAZYFCBQ-BBAUMNPJSA-N	412.370	-2.313	30	40	HAEB	
O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)ON1C(=O)CCC1=O	71788221	ZTQMBDPUZSXHOK-UHFFFAOYSA-N	420.378	-1.248	30	40	HAEB	in-vitro
CCOC(=O)NC(=O)c1c(C#N)c(O)nc(=O)n1CC(=O)NCC(=O)NCC(=O)O	20032722	GCXAKEYTXLRZCL-UHFFFAOYSA-N	424.326	-2.976	30	40	HAEB	
CC1=CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	253389261	DXIYOCNHJLPWQM-QYRNMCMWSA-N	402.440	-1.604	30	40	HAEB	biogenic,in-vitro
CC1=CC(=O)C[C@@](C)(CO)[C@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31168190	DXIYOCNHJLPWQM-DTVIAPSXSA-N	402.440	-1.604	30	40	HAEB	biogenic,in-vitro
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(OCC(N)=O)CS[C@H]12)c1ccco1	21986202	CLYVKQQKAYTLSV-OKUSHXHXSA-N	424.391	-1.172	30	40	HAEB	
CC[C@](C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	8221001	WOSYVGNDRYBQCQ-BARGLTKPSA-N	423.415	-3.681	30	40	HAEB	biogenic,in-vitro
C=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@@H]5C(C)=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)OC(=O)[C@H](O)[C@@]14O	95914213	UCUWZJWAQQRCOR-UMLBZTBSSA-N	408.403	-1.828	30	40	HAEB	biogenic,in-vitro
CS(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](OS(C)(=O)=O)[C@H](O)COS(C)(=O)=O	104189402	MFOPJKLJJZBKRD-FNCVBFRFSA-N	416.448	-3.634	30	40	HAEB	
N/C(=N/O)c1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4824932	QAEPUIBGLXEWGC-MQQQIBFLSA-N	403.193	-1.518	30	40	HAEB	
C=C[C@H](CCCCC)O[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	253501062	VXNMHZVTDWLWRX-OMKNNIHSSA-N	422.471	-1.599	30	40	HAEB	endogenous,in-man
C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	24951137	CWWYMWDIYBJVLP-YTMOPEAISA-N	417.404	-2.407	30	40	HAEB	in-vivo
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COC(=S)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	5203102	KHYDJHCNPLXRHD-LLUXQZEWSA-N	402.374	-5.411	30	40	HAEB	
CCNC(=O)NC(=O)Cn1c(C)c(C#N)c(=O)n(CC(=O)NC(=O)NCC)c1=O	32831564	RFFSPETZVHOVIX-UHFFFAOYSA-N	407.387	-2.119	30	40	HAEB	
CS(=O)(=O)OC[C@H](O)[C@@H](O)[C@H](OS(C)(=O)=O)[C@H](O)COS(C)(=O)=O	104189398	MFOPJKLJJZBKRD-JQCXWYLXSA-N	416.448	-3.634	30	40	HAEB	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1csc(N)n1	26249456	FHYWAOQGXIZAAF-GHXIOONMSA-N	413.437	-1.193	30	40	HAEB	endogenous,world
C=C1[C@@H](O)[C@@]2(O)OC[C@]34[C@@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O	100063499	UCUWZJWAQQRCOR-WRBGDORKSA-N	408.403	-1.828	30	40	HAEB	biogenic,in-vitro
C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=CC(=O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@H](O)[C@@]14O	256601984	UCUWZJWAQQRCOR-FGEGFPBQSA-N	408.403	-1.828	30	40	HAEB	biogenic
O=c1[nH]cnc2c1nc(N/N=C/c1ccc(O)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	16400391	LEZHQGBYWADURM-SNEZMTJISA-N	402.367	-1.117	30	40	HAEB	
CC1=CC(=O)C[C@@](C)(CO)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31168182	DXIYOCNHJLPWQM-YCVIZINBSA-N	402.440	-1.604	30	40	HAEB	biogenic,in-vitro
C=C[C@H](CCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	49600283	MUPQSGHACLOUTE-LTMJRFMVSA-N	422.471	-1.597	30	40	HAEB	biogenic,in-vitro
CS(=O)(=O)OC[C@H](O)[C@H](O)[C@H](OS(C)(=O)=O)[C@H](O)COS(C)(=O)=O	104189392	MFOPJKLJJZBKRD-UYXSQOIJSA-N	416.448	-3.634	30	40	HAEB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)N(CCC#N)CCC#N)n(C)c1=O	9670085	ICKKIOSQJDUEKO-UHFFFAOYSA-N	401.383	-1.367	30	40	HAEB	
C=C1[C@@H](O)[C@H](O)[C@@H]2[C@]3(C)[C@H]4C[C@H]5OC(=O)[C@H](O)[C@]1(O)[C@@]25CO[C@@]3(O)C(=O)C=C4C	1569985948	PVLFQLYYQZYLMF-FKOQQXKSSA-N	408.403	-1.828	30	40	HAEB	
O=c1[nH]cnc2c1nc(N/N=C/c1ccccc1O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	16449061	HGURKZSDYMOJJD-SNEZMTJISA-N	402.367	-1.117	30	40	HAEB	
CCCCCCCNC(=O)[C@H](O)[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	230027980	DMXGKTWTDFFUGU-WKIHFJMMSA-N	403.407	-1.258	30	40	HAEB	
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(OCC(N)=O)CS[C@@H]12)c1ccco1	21986199	CLYVKQQKAYTLSV-ZCGJJJPHSA-N	424.391	-1.172	30	40	HAEB	
NC(=O)C[C@H](/N=C1/C(=O)O[C@@H]([C@H](O)CO)/C1=N/[C@@H](CC(N)=O)C(=O)O)C(=O)O	104309542	HBRWMSYDSPIVOQ-JFGPIPHISA-N	402.316	-4.196	30	40	HAEB	
O=C1NC(=O)/C(=C\c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)cc2)N1	31871303	NOQUXNGPYJBCQT-SUVDIHDUSA-N	414.396	-2.794	30	40	HAEB	
C=C[C@H](CCCCC)O[C@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	253501064	VXNMHZVTDWLWRX-VTMFJCCMSA-N	422.471	-1.599	30	40	HAEB	endogenous,in-man
O=C(CCOS(=O)(=O)CF)N1CCN(C(=O)CCOS(=O)(=O)CF)CC1	73316669	XITXSPZWYQXBFG-UHFFFAOYSA-N	422.428	-1.016	30	40	HAEB	
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)O	257486035	MQLSOVRLZHTATK-RGMWOEDSSA-N	404.368	-1.891	30	40	HAEB	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@]3(O)[C@@]4(C)OC[C@@]13[C@@H]2[C@@H](O)[C@@H]4O	257451558	JBDMZGKDLMGOFR-HWDJFRBRSA-N	410.419	-1.953	30	40	HAEB	
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@@]1(O)[C@@H](O)[C@H]1O[C@@]21C	2061001071	XZVXEPPPQBLGMQ-UBGXGZPMSA-N	420.367	-3.905	30	40	HAEB	
C=C[C@H](CCCCC)O[C@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	35454840	VXNMHZVTDWLWRX-CRLBFERSSA-N	422.471	-1.599	30	40	HAEB	biogenic,in-man
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@H]2[C@@H](O)[C@@H]4O	100049978	JBDMZGKDLMGOFR-FMKXZETHSA-N	410.419	-1.953	30	40	HAEB	
CN1C(=O)C(=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)CO)C(=O)N(C)C1=O	9849195	BUETWLAULDWTCN-LURJTMIESA-N	422.358	-3.405	30	40	HAEB	
C[C@@H](O)Cn1c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)nc2c1c(=O)n(C)c(=O)n2C	10272088	SXXHKTUAGOSGJP-SSDOTTSWSA-N	420.386	-2.367	30	40	HAEB	
C=C[C@H](CCCCC)O[C@@H]1O[C@@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	35454849	VXNMHZVTDWLWRX-UHADKBTNSA-N	422.471	-1.599	30	40	HAEB	biogenic,in-man
C[C@@]12O[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@]4(O)[C@@H](O)[C@H](C(=O)c5c(O)cccc51)[C@@H]2C[C@H]43	604934406	ZTMHFVALQNLCIY-AAVHKIOVSA-N	417.370	-1.253	30	40	HAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C#CC#C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	104215624	HCDPLJDUINKGRP-WQEOHRSMSA-N	406.340	-7.000	30	40	HAEB	
O=C(O)[C@@H](O)[C@@H](O)C(=O)ON1C(=O)CC(S(=O)(=O)O)(S(=O)(=O)O)C1=O	100089355	GXDYWWJVUHQETE-IUYQGCFVSA-N	407.287	-4.518	30	40	HAEB	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@]3(O)[C@@]4(C)OC[C@@]13[C@@H]2[C@H](O)[C@@H]4O	257451556	JBDMZGKDLMGOFR-BYZKKULBSA-N	410.419	-1.953	30	40	HAEB	
C/C(Cl)=C\Cn1c(NN=C2C(=O)NC(=O)NC2=O)nc2c1c(=O)n(C)c(=O)n2C	9158405	JZESAVGXTSIWCB-GQCTYLIASA-N	422.789	-1.290	30	40	HAEB	
C[C@@]12O[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@]4(O)[C@@H](O)[C@@H](C(=O)c5c(O)cccc51)[C@@H]2C[C@H]43	604934407	ZTMHFVALQNLCIY-IVHSKQEASA-N	417.370	-1.253	30	40	HAEB	
CN1C(=O)C(=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)CO)C(=O)N(C)C1=O	9849196	BUETWLAULDWTCN-ZCFIWIBFSA-N	422.358	-3.405	30	40	HAEB	
CS(=O)(=O)OC[C@@H](O)[C@H](O)[C@H](OS(C)(=O)=O)[C@H](O)COS(C)(=O)=O	104189395	MFOPJKLJJZBKRD-LURQLKTLSA-N	416.448	-3.634	30	40	HAEB	
C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O	31160597	MQLSOVRLZHTATK-RWBYJOKASA-N	404.368	-1.891	30	40	HAEB	biogenic,in-vitro
C=C1[C@H](O)[C@@]2(O)OC[C@@]34[C@H](C[C@@H]5C(C)=CC(=O)[C@H](O)[C@]5(C)[C@H]23)OC(=O)[C@H](O)[C@]14O	256601992	UCUWZJWAQQRCOR-TWOSKTFBSA-N	408.403	-1.828	30	40	HAEB	biogenic
O=S(=O)(O)O/N=C(\Cc1ccccc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5742765	QQGLQYQXUKHWPX-BXMRNYJCSA-N	409.438	-1.105	30	40	HAEB	in-man
O=C(O)[C@@H](O)[C@H](O)C(=O)ON1C(=O)CC(S(=O)(=O)O)(S(=O)(=O)O)C1=O	100089359	GXDYWWJVUHQETE-IMJSIDKUSA-N	407.287	-4.518	30	40	HAEB	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC	85645424	MPCHHOVJEMEKKG-VPNMNMBESA-N	418.395	-1.802	30	40	HAEB	biogenic,in-vitro
NC(=O)C[C@H](/N=C1\C(=O)O[C@@H]([C@H](O)CO)\C1=N\[C@@H](CC(N)=O)C(=O)O)C(=O)O	104309536	HBRWMSYDSPIVOQ-QCRRUVGGSA-N	402.316	-4.196	30	40	HAEB	
NC(=O)C[C@H](/N=C1C(=N\[C@@H](CC(N)=O)C(=O)O)/C(=O)O[C@H]/1[C@H](O)CO)C(=O)O	8651828	HBRWMSYDSPIVOQ-AVSSVNNESA-N	402.316	-4.196	30	40	HAEB	
O=S(=O)(O)O/N=C(/Cc1ccccc1)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	62240144	QQGLQYQXUKHWPX-FZMDVQOISA-N	409.438	-1.105	30	40	HAEB	
CC(C)(C#N)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O	4097528	FERSMFQBWVBKQK-CXTTVELOSA-N	409.388	-4.071	30	40	HAEB	biogenic,in-vitro
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C#CC#C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O	104215621	HCDPLJDUINKGRP-PEYIRXHWSA-N	406.340	-7.000	30	40	HAEB	
COC(=O)C1=C(C)N(NC(N)=O)C2(N)N(NC(N)=O)C(C)=C(C(=O)OC)C12C#N	31829837	UYGNGKWQVGWPGR-UHFFFAOYSA-N	408.375	-2.199	30	40	HAEB	
C=C[C@H]1[C@H](CC(=O)O)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31160601	MQLSOVRLZHTATK-BRBTUJBASA-N	404.368	-1.891	30	40	HAEB	biogenic,in-vitro
C=C1[C@@H](O)[C@@]2(O)OC[C@@]34[C@@H](C[C@@H]5C(C)=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)OC(=O)[C@H](O)[C@@]14O	100063493	UCUWZJWAQQRCOR-KSZXQMLUSA-N	408.403	-1.828	30	40	HAEB	biogenic,in-vitro
O=C1NC(=O)/C(=C/c2ccc(S(=O)(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)cc2)N1	16958905	NOQUXNGPYJBCQT-JRPMOLIRSA-N	414.396	-2.794	30	40	HAEB	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	101188301	JBDMZGKDLMGOFR-DFEKUIMESA-N	410.419	-1.953	30	40	HAEB	biogenic
NC(=S)N/N=C\[C@H](CO)O[C@H](/C=N\NC(N)=S)n1cnc2c(N)ncnc21	8653195	QAUMNRBFIINKFS-UUONIGDFSA-N	411.477	-2.077	30	40	HAEB	
Cn1c(NN=C2C(=O)NC(=O)NC2=O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	9849208	UQNUSRJNYCGFMR-UHFFFAOYSA-N	424.377	-1.384	30	40	HAEB	
O=C(O)[C@H](O)[C@@H](O)C(=O)ON1C(=O)CC(S(=O)(=O)O)(S(=O)(=O)O)C1=O	100089363	GXDYWWJVUHQETE-QWWZWVQMSA-N	407.287	-4.518	30	40	HAEB	
O=C1NC(=O)/C(=C/c2ccc(S(=O)(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)cc2)N1	5823006	NOQUXNGPYJBCQT-CRFOPFCFSA-N	414.396	-2.794	30	40	HAEB	
NC(=S)N/N=C\[C@@H](O[C@H](/C=N/NC(N)=S)CO)n1cnc2c(N)ncnc21	8653197	QAUMNRBFIINKFS-FDEUWXQCSA-N	411.477	-2.077	30	40	HAEB	
C[C@@]12O[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@]4(O)[C@H](O)[C@H](C(=O)c5c(O)cccc51)[C@@H]2C[C@H]43	604934409	ZTMHFVALQNLCIY-NLTDOIEISA-N	417.370	-1.253	30	40	HAEB	
C=C[C@H](CCCCC)O[C@H]1O[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	253501061	VXNMHZVTDWLWRX-FYIZZCKJSA-N	422.471	-1.599	30	40	HAEB	endogenous,in-man
NC(=S)N/N=C\[C@H](CO)O[C@H](/C=N/NC(N)=S)n1cnc2c(N)ncnc21	104286681	QAUMNRBFIINKFS-ILYFRJAOSA-N	411.477	-2.077	30	40	HAEB	
C/C(C/C(C)=N/c1c(N)c(=O)n(C)c(=O)n1C)=N/c1c(N)c(=O)n(C)c(=O)n1C	17323121	AFOSBFBDXAVHMB-FCRXMADNSA-N	404.431	-1.079	30	40	HAEB	
C/C(C/C(C)=N\c1c(N)c(=O)n(C)c(=O)n1C)=N/c1c(N)c(=O)n(C)c(=O)n1C	104386446	AFOSBFBDXAVHMB-OJRZISNZSA-N	404.431	-1.079	30	40	HAEB	
C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O	96730875	UCUWZJWAQQRCOR-OGFRAYMHSA-N	408.403	-1.828	30	40	HAEB	biogenic,in-vitro
C[C@@]12O[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@@]4(O)[C@H](O)[C@@H](C(=O)c5c(O)cccc51)[C@@H]2C[C@H]43	604934408	ZTMHFVALQNLCIY-MBCRBURQSA-N	417.370	-1.253	30	40	HAEB	
O=S(=O)(O)C/N=C(\Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1848349823	RBAIBQMJGQNYFA-MFIRQCQASA-N	423.465	-1.288	30	40	HAEB	
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(OCC(N)=O)CS[C@@H]12)c1ccco1	21986200	CLYVKQQKAYTLSV-ZEAZHKLLSA-N	424.391	-1.172	30	40	HAEB	
C[C@H](O)Cn1c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)nc2c1c(=O)n(C)c(=O)n2C	10272087	SXXHKTUAGOSGJP-ZETCQYMHSA-N	420.386	-2.367	30	40	HAEB	
O=C1NC(=O)/C(=C\c2ccc(S(=O)(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)cc2)N1	31871305	NOQUXNGPYJBCQT-SLKRICTHSA-N	414.396	-2.794	30	40	HAEB	
CC1=CC(=O)[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1OC(=O)[C@H](O)[C@]3(O)[C@@]4(C)OC[C@@]13[C@@H]2[C@H](O)[C@H]4O	257451559	JBDMZGKDLMGOFR-YAOUMTPKSA-N	410.419	-1.953	30	40	HAEB	
C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12	38143867	XNFZJASXPNFCQW-CEJIZLNCSA-N	424.446	-1.218	30	40	HAEB	biogenic
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COC(=S)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	5203096	KHYDJHCNPLXRHD-JNLIVRPRSA-N	402.374	-5.411	30	40	HAEB	
O=c1[nH]cnc2c1nc(N/N=C/c1ccc(O)cc1O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	16385594	CIUUMJYYBRFAAP-HBZUNWIUSA-N	418.366	-1.412	30	40	HAEB	
C=C[C@@H]1[C@H](CC(=O)O)C(C(=O)OC)=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31160605	MQLSOVRLZHTATK-WOAIEISOSA-N	404.368	-1.891	30	40	HAEB	biogenic,in-vitro
COc1cc2c(C#N)c(N3CCN(c4n[nH]c(=O)[nH]c4=O)CC3)nc(N)c2c(N)n1	25425925	CAKXMWQLGZJQPW-UHFFFAOYSA-N	410.398	-1.227	30	40	HAEB