smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O	256002083	SQOJOAFXDQDRGF-SWHDKVLQSA-N	424.402	-1.370	0	50	HAAA	in-vitro
OC[C@@H]1O[C@H](Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1857525952	OBCAMZYNEBOEPP-XFCNANJSSA-N	417.411	-3.277	0	50	HAAA	
C[C@H](NS(C)(=O)=O)C(=O)NC1CC(N(C)C(=O)C(C)(C)NS(C)(=O)=O)C1	1875322338	PXEZZCPMSXJNNC-WHXUTIOJSA-N	412.534	-1.643	0	50	HAAA	
CC(=O)OCC1=C[C@@H]2OC(=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	4098332	IBIPGYWNOBGEMH-DILZHRMZSA-N	414.363	-2.296	0	50	HAAA	biogenic,in-vitro
COc1cc(C(=O)N2CCC(=O)NCCN(c3ccc4nnnn4n3)CC2)on1	952882265	UVWRUNGTGHCUKJ-UHFFFAOYSA-N	401.387	-1.015	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1O	100351450	MMWCIQZXVOZEGG-ZRLKHTKASA-N	420.093	-3.484	0	50	HAAA	
C[C@@H]1[C@@H](NC(=O)CNS(=O)(=O)N(C)C)CCN1C(=O)C[C@H]1CCN(C)C1=O	1875322068	HNSVECKHMJDOOX-UPJWGTAASA-N	403.505	-1.644	0	50	HAAA	
CCC(=O)N1C[C@@H]2CN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)C[C@@]2(CO)C1	1772816739	ZUMCSJNSOYBZIZ-DJJJIMSYSA-N	404.471	-1.404	0	50	HAAA	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12	38321681	WSGPLSDARZNMCW-FCVLBCLDSA-N	404.368	-3.258	0	50	HAAA	biogenic,in-vitro
CNC(=O)CNC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21	247942952	JDKBWZTUKPUFCI-RLPMIEJPSA-N	401.416	-1.639	0	50	HAAA	
O=P(O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H]1O	26750593	MMWCIQZXVOZEGG-ZIQZFLOESA-N	420.093	-3.484	0	50	HAAA	
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@H](C)O[C@H](O)C[C@H]12	71789808	YTZSBJLNMIQROD-VYDXWPHLSA-N	406.384	-2.424	0	50	HAAA	biogenic
O=C(NCc1nc(-c2cnccn2)n[nH]1)[C@H]1CNC[C@H](C(=O)N2CCOCC2)C1	96130603	RWPOXJPDOHECBI-CHWSQXEVSA-N	400.443	-1.038	0	50	HAAA	
CC(=O)N1CCC[C@H]1C(=O)NC1(C)CCN(C(=O)Cn2ncc(O)nc2=O)CC1	1875345866	LCORQZZYOKLDPV-ZDUSSCGKSA-N	406.443	-1.148	0	50	HAAA	
C[C@H]1CN(C(=O)CN2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C[C@@H](C)O1	613417114	JIISZTBRVCPMKA-IYBDPMFKSA-N	403.549	-1.268	0	50	HAAA	
NC(=O)[C@@]1(O)CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	225572529	JDRUITAOQWTBKI-QGZVFWFLSA-N	412.468	-1.432	0	50	HAAA	
O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O	34891245	MMWCIQZXVOZEGG-GTTIYYRPSA-N	420.093	-3.484	0	50	HAAA	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@@H](O)[C@H]12	4098352	WSGPLSDARZNMCW-LPGRTNKPSA-N	404.368	-3.258	0	50	HAAA	biogenic,in-vitro
O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	13556870	GKDKOMAJZATYAY-CNWJWELYSA-N	420.093	-3.484	0	50	HAAA	in-vitro
CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)CC1	22910045	XHJABLHWLCHNLB-UHFFFAOYSA-N	405.503	-1.487	0	50	HAAA	
CCS(=O)(=O)NCC(=O)N1C[C@@H]2C[C@@H](NC(=O)[C@H]3CCS(=O)(=O)C3)[C@H]1C2	1875322026	FXRXWPUNYRXGNT-YVECIDJPSA-N	407.514	-1.534	0	50	HAAA	
CC(=O)OCC1=C[C@@H]2OC(=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	31157461	IBIPGYWNOBGEMH-GWNYCGOJSA-N	414.363	-2.296	0	50	HAAA	
COc1ccccc1CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)N(C)C	1775976969	FJKBPXNRFLCDTD-OLZOCXBDSA-N	405.498	-1.085	0	50	HAAA	
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(-c3nnn(C)n3)cnn2C)n1	31318699	MAHPNPYYQAIOJN-UHFFFAOYSA-N	424.403	-1.072	0	50	HAAA	endogenous,in-man
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@@H](C)CC(=O)[C@]12O	1772820364	PRZVXHGUJJPSME-PFHVZAJESA-N	404.368	-2.828	0	50	HAAA	
CN(CCCO)C[C@@H]1COCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1	1857713176	ZLSCJKNCCCBGDJ-ZDUSSCGKSA-N	404.489	-1.965	0	50	HAAA	
CC[C@H]1[C@@H](O)[C@@H](O)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC)O[C@H]2C(=O)O)[C@@H]1NC(C)=O	199260471	VGDWUJBZGGUWCA-GOHRYIRXSA-N	409.388	-2.884	0	50	HAAA	
CS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1NC1CCN(C(=O)c2cnccn2)CC1	1772819550	OSKLDQNRVQBALL-KGLIPLIRSA-N	417.513	-1.614	0	50	HAAA	
CN1C(=O)C([C@H](c2ccncc2)c2c(O)n(C)c(=O)n(C)c2=O)C(=O)N(C)C1=O	103759049	MLYRZJRVKPODSW-JTQLQIEISA-N	401.379	-1.017	0	50	HAAA	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O	8215882	UJLXYODCHAELLY-XLPZGREQSA-N	402.189	-1.280	0	50	HAAA	endogenous,in-man
C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O	16138264	YIJYFLXQHDOQGW-UHFFFAOYSA-N	423.378	-1.641	0	50	HAAA	in-vitro
O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O	13508220	MMWCIQZXVOZEGG-LKKUUOETSA-N	420.093	-3.484	0	50	HAAA	in-vitro
C[C@H](NC(=O)c1cc[nH]n1)[C@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCO1	1775990414	XDFLKPWITLJTDB-GXFFZTMASA-N	400.399	-1.160	0	50	HAAA	
CCOP(=O)(OCC)c1nc(C)oc1N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	238899555	GOKRFYXOWXRDSV-CYDGBPFRSA-N	412.376	-1.253	0	50	HAAA	
O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O	27645862	MMWCIQZXVOZEGG-SHFUYGGZSA-N	420.093	-3.484	0	50	HAAA	in-vitro
CO[C@@H]1[C@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](C)[C@H]2NC(C)=O)[C@H](O)[C@H]1O	202899116	GAIWTPWLGYKINJ-CRPMFFSXSA-N	409.388	-3.437	0	50	HAAA	
O=C1C[C@@H](N(C(=O)CCCC(=O)N(C2CC2)[C@@H]2CC(=O)NC2=O)C2CC2)C(=O)N1	2325721713	DCHOAKMWFJPOOJ-CHWSQXEVSA-N	404.423	-1.031	0	50	HAAA	
CO[C@@H]1[C@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](C)[C@H]2NC(C)=O)[C@@H](O)[C@H]1O	606302627	GAIWTPWLGYKINJ-GYMGKMFYSA-N	409.388	-3.437	0	50	HAAA	
OCCOC[C@H]1O[C@H](OCCO)[C@H](OCCO)[C@@H](OCCO)[C@@H]1OCCO	13831819	BWVCVZYWCNNQME-LJIZCISZSA-N	400.421	-3.138	0	50	HAAA	world
Cn1nncc1CC(=O)N1CCC[C@@H](N2CCN(C(=O)Cc3cc[nH]n3)CC2=O)C1	1875361806	CIDJHYNBBCJWJZ-OAHLLOKOSA-N	414.470	-1.015	0	50	HAAA	
O=C(C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1)N1CCN(C(=O)[C@H]2CCCO2)CC1	2325791999	RJNDVOLLTQBSEY-HZPDHXFCSA-N	422.482	-1.314	0	50	HAAA	
O=C(C(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	2325791998	RJNDVOLLTQBSEY-HOTGVXAUSA-N	422.482	-1.314	0	50	HAAA	
Cc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1N[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	247972124	ATFIGSXEZRBADH-QVRKBSLHSA-N	414.455	-1.526	0	50	HAAA	biogenic
Cn1c(=O)c2c(ncn2C[C@H](O)CN2C(=O)c3ccccc3S2(=O)=O)n(C)c1=O	952615	CXLJNHSKZBCPIR-JTQLQIEISA-N	419.419	-1.361	0	50	HAAA	
CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)CCCN(C(=O)Cn2cnnn2)CCCNC1=O	1704321908	HYHHCFDUKQDLDF-CZUORRHYSA-N	422.490	-1.553	0	50	HAAA	
O=C1Nc2c(S(=O)(=O)NCCO)cc(S(=O)(=O)NCCO)c3cccc1c23	1773992	FCZCWTQRSHOQMN-UHFFFAOYSA-N	415.449	-1.053	0	50	HAAA	
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)COc2ccc(-n3cnnn3)cc2)C[C@@H]1O	1529114690	STDOUIWDQMYWDV-WFASDCNBSA-N	410.456	-1.248	0	50	HAAA	
O=C(CN1CCOCC1)N1C[C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@@]2(CO)C1	1772804124	GWLUUQTYXYBUTD-SJLPKXTDSA-N	416.544	-1.198	0	50	HAAA	
CCS(=O)(=O)N(C)CC(=O)NC[C@]12CC[C@H]1CCN2C(=O)[C@H]1CCNC1=O	1875322529	VXEUATQOVRZVLL-GDZNZVCISA-N	400.501	-1.099	0	50	HAAA	
CCn1c([C@@H]2CCCNC2)nn(CCn2cnc3c2c(=O)n(C)c(=O)n3C)c1=O	67755802	YDJWRLSGDNGXPU-GFCCVEGCSA-N	402.459	-1.021	0	50	HAAA	
CNS(=O)(=O)c1ccc(C(=O)NC[C@]2(c3nccn3C)NC(=O)NC2=O)cc1	1875273581	LZPMMSNMLQAAHB-MRXNPFEDSA-N	406.424	-1.207	0	50	HAAA	
C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	100058561	SQOJOAFXDQDRGF-LNNLDTDQSA-N	424.402	-1.370	0	50	HAAA	biogenic,in-vitro
CC(C)(C)[C@@H](CNC(=O)Cn1cnc(C(N)=O)n1)NC(=O)CNC(=O)NC1CC1	1875339038	UEQNMHPIBBQNRZ-LLVKDONJSA-N	408.463	-1.514	0	50	HAAA	
CC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](CO)O[C@@H](O)[C@@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	247905463	CDOJPCSDOXYJJF-GEOCOROSSA-N	424.403	-5.110	0	50	HAAA	
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@@H]1CC[C@]2(O)CO	238759030	BUIDBCJSSFEBDL-DUMNYRKASA-N	406.384	-3.034	0	50	HAAA	biogenic
NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O	104850389	WBSCNDJQPKSPII-RRFJBIMHSA-N	402.540	-1.245	0	50	HAAA	
CC(C)C[C@H]1[C@@H](C(=O)NCCO)C[C@H]2CN(C(=O)c3c[nH]c(=O)cn3)CC(=O)N21	1857710773	OXCXIHPIIKBTSW-YDHLFZDLSA-N	405.455	-1.034	0	50	HAAA	
NC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC1	22872539	FQIHLPGWBOBPSG-UHFFFAOYSA-N	400.484	-4.851	0	50	HAAA	in-vitro
CC[C@@H]1[C@@H](NC(=O)C[C@H]2CC(=O)NC2=O)CCN1C(=O)CN1CCCS1(=O)=O	1857527784	FSNHUBYZPRSHKF-RWMBFGLXSA-N	414.484	-1.430	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O	100015956	RURWIJNHQMXJDV-GNIYUCBRSA-N	420.093	-3.484	0	50	HAAA	in-vitro
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O	34884305	FJGXDMQHNYEUHI-LRFIHEIOSA-N	424.403	-5.110	0	50	HAAA	in-vitro
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	3922770	AVAACINZEOAHHE-VFZPANTDSA-N	420.513	-1.603	0	50	HAAA	biogenic,fda
O=C(CCn1ccccc1=O)N1C[C@H]2CN(C(=O)Cn3ncnn3)C[C@]2(CO)C1	1772712135	IJXMGFONEGZSLS-KSSFIOAISA-N	401.427	-1.796	0	50	HAAA	
Nc1ncc(S(=O)(=O)c2ccc(N[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)s1	257359205	YZUIZQYDUIDPDA-RMTQGBGSSA-N	417.465	-1.230	0	50	HAAA	
CC[C@H]1[C@@H](O)[C@@H](O)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC)O[C@H]2C(=O)O)[C@@H]1NC(C)=O	199260442	VGDWUJBZGGUWCA-WGRQKTGQSA-N	409.388	-2.884	0	50	HAAA	
CN1C[C@@H](NC(=O)C(=O)N[C@@H]2CN(C)C[C@H]2c2cncn2C)[C@H](c2cncn2C)C1	2325765859	LMCVRIUXOZXCRA-KLHDSHLOSA-N	414.514	-1.119	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O	3869995	MMWCIQZXVOZEGG-SCCKRLBHSA-N	420.093	-3.484	0	50	HAAA	biogenic,in-vitro
CCOCCC(=O)N1C[C@H]2CN(C(=O)CNC(=O)c3nonc3C)C[C@]2(CO)C1	1772706028	LNVAWIKPQHHPHU-UGSOOPFHSA-N	409.443	-1.186	0	50	HAAA	
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@H]1[C@H](O)C[C@]2(C)O	43510151	KKSYAZCUYVRKML-PFRCPTNHSA-N	406.384	-3.036	0	50	HAAA	
C[C@@H](NC(=O)c1cc[nH]n1)[C@@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCO1	1775990415	XDFLKPWITLJTDB-MFKMUULPSA-N	400.399	-1.160	0	50	HAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O	136703351	SQOJOAFXDQDRGF-RSNUTORYSA-N	424.402	-1.370	0	50	HAAA	in-vitro
CNC(=O)CNC(=O)CNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12	247942947	JDKBWZTUKPUFCI-FTQJZPFOSA-N	401.416	-1.639	0	50	HAAA	
O=P(O)(O)O[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	256073681	VRKQBSISJQUWFI-KGJYRXGUSA-N	422.276	-5.280	0	50	HAAA	
O=P(O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O	36351454	MMWCIQZXVOZEGG-CTBIGQHSSA-N	420.093	-3.484	0	50	HAAA	in-vitro
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@@H](C)[C@@H]12	13831148	AVAACINZEOAHHE-PPQVSCAHSA-N	420.513	-1.603	0	50	HAAA	biogenic,in-vitro
CC(=O)O[C@@]1(C)C[C@H](O)[C@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	253530424	CAFTUQNGDROXEZ-MSDYUHRTSA-N	406.384	-2.893	0	50	HAAA	biogenic,in-vitro
NS(=O)(=O)CCCC(=O)N1C[C@H]2CN(C(=O)CCc3cn[nH]c3)C[C@@]2(CO)C1	1772808217	JEHOKCCRJUAAOW-WMLDXEAASA-N	413.500	-1.310	0	50	HAAA	
O=C1CN(CC(=O)N2CCC[C@@](O)(CN3CCN(c4cnccn4)CC3)C2)C(=O)N1	1857717563	YTOYMFUWIVPQAE-LJQANCHMSA-N	417.470	-1.496	0	50	HAAA	
O=C(O)N1CCN(C(=O)O)CCN([C@@H](CO)[C@@H](O)CO)CCN(C(=O)O)CC1	261506747	APKUUESNVQSQDY-RYUDHWBXSA-N	408.408	-2.044	0	50	HAAA	
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1	33913782	ZWIADYZPOWUWEW-YDKYIBAVSA-N	403.177	-2.329	0	50	HAAA	biogenic,in-vitro
OC[C@@H]1O[C@H](Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1857525949	OBCAMZYNEBOEPP-CHGWHJAXSA-N	417.411	-3.277	0	50	HAAA	
NOCCOCCOCCOCCOCCOCCOCCOCCON	142642596	HKMKUVSBEGNABB-UHFFFAOYSA-N	400.469	-1.117	0	50	HAAA	
Cn1c(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2NC2CCOCC2)cc(=O)n(C)c1=O	1772819772	SOQPPYUONYOTMP-VXGBXAGGSA-N	400.457	-2.252	0	50	HAAA	
O=S(=O)(O)C[C@H](O)COc1cccc(OC[C@@H](O)COS(=O)(=O)O)c1	25665021	LVGASUSCPAWPSS-NXEZZACHSA-N	402.399	-1.127	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O	4095596	MMWCIQZXVOZEGG-MLQGYMEPSA-N	420.093	-3.484	0	50	HAAA	endogenous,in-man
Nc1ncc(S(=O)(=O)c2ccc(N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)s1	257359202	YZUIZQYDUIDPDA-FYGCWZCISA-N	417.465	-1.230	0	50	HAAA	
C[C@H](NS(C)(=O)=O)C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)C1CN(S(C)(=O)=O)C1	1875322165	KMTUEBGTLCIIBK-SQNXGDPESA-N	422.529	-1.936	0	50	HAAA	
COC(=O)NCCc1cn([C@@H]2CN(C(=O)c3cnc(O)n(C)c3=O)C[C@H]2O)nn1	1875338181	PEMVIGPLZZVNMW-VXGBXAGGSA-N	407.387	-1.966	0	50	HAAA	
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O	104907778	LMEHVEUFNRJAAV-ZTWLWTJDSA-N	424.402	-1.370	0	50	HAAA	
O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	4228300	LABSPYBHMPDTEL-LIZSDCNHSA-N	422.276	-5.280	0	50	HAAA	endogenous,in-man
O=S(=O)(O)C[C@@H](O)COc1cccc(OC[C@@H](O)COS(=O)(=O)O)c1	25665031	LVGASUSCPAWPSS-ZJUUUORDSA-N	402.399	-1.127	0	50	HAAA	
NS(=O)(=O)CCCC(=O)N1C[C@H]2CN(C(=O)CCc3cn[nH]c3)C[C@]2(CO)C1	1772808218	JEHOKCCRJUAAOW-YOEHRIQHSA-N	413.500	-1.310	0	50	HAAA	
O=C(CN1CCOC1=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cncc(F)c1	1772814740	QSXZTEPWXWFYGF-VXGBXAGGSA-N	400.388	-1.316	0	50	HAAA	
O=P(O)(O)O[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	256073683	VRKQBSISJQUWFI-QZCGMFCOSA-N	422.276	-5.280	0	50	HAAA	
NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O	4556779	WBSCNDJQPKSPII-ZNMIVQPWSA-N	402.540	-1.245	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1OP(=O)(O)O	12503564	MMWCIQZXVOZEGG-HRANUNHBSA-N	420.093	-3.484	0	50	HAAA	
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@]34[C@@H]5C[C@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]12O	245224222	SQOJOAFXDQDRGF-ONLBIHDZSA-N	424.402	-1.370	0	50	HAAA	endogenous,in-man
O=C(CN1C(=O)CNC1=O)N[C@@H]1C[C@H](C(=O)NCCOc2ccccc2)C[C@H]1O	2100542611	ARQKQWSYBPWVBL-NWANDNLSSA-N	404.423	-1.011	0	50	HAAA	
CCOP(=O)(OCC)c1nc(C)oc1N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	238899558	GOKRFYXOWXRDSV-ZDEQEGDKSA-N	412.376	-1.253	0	50	HAAA	
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@@H]1C=C[C@@]2(O)CO	4098339	XJMPAUZQVRGFRE-AYDWLWLASA-N	404.368	-3.258	0	50	HAAA	biogenic,in-vitro
O=C(CCn1ccccc1=O)N1C[C@@H]2CN(C(=O)Cn3ncnn3)C[C@]2(CO)C1	1772712133	IJXMGFONEGZSLS-KDOFPFPSSA-N	401.427	-1.796	0	50	HAAA	
O=P(O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O	26750262	MMWCIQZXVOZEGG-ACEPYNLWSA-N	420.093	-3.484	0	50	HAAA	
Cn1c(=O)c2c(nc(SCc3nc(N)nc(N4CCOCC4)n3)n2C)n(C)c1=O	8854979	SBYQXBBXAUVQTA-UHFFFAOYSA-N	419.471	-1.133	0	50	HAAA	
NC(=O)NC1(C(=O)N2CCC(=O)NCCN(c3ccc4nnnn4n3)CC2)CC1	952883293	ZKTOXQBZJGIEDN-UHFFFAOYSA-N	402.419	-2.125	0	50	HAAA	
C[C@@H](NC(=O)c1cc[nH]n1)[C@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCO1	1775990422	XDFLKPWITLJTDB-ZWNOBZJWSA-N	400.399	-1.160	0	50	HAAA	
OC[C@@H]1O[C@H](n2c(Sc3nnc(O)nc3O)nc3c(O)ncnc32)[C@H](O)[C@H]1O	238950475	YIARQZNWUTYCAO-ZCZPFZIZSA-N	411.356	-2.109	0	50	HAAA	
OC[C@@H]1O[C@@H](Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1857525950	OBCAMZYNEBOEPP-LWPYOLOPSA-N	417.411	-3.277	0	50	HAAA	
CO[C@@H]1[C@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@H](CO)O[C@@H](C)[C@H]2NC(C)=O)[C@@H](O)[C@H]1O	606302633	GAIWTPWLGYKINJ-RZHVEMHUSA-N	409.388	-3.437	0	50	HAAA	
CO[C@@H]1[C@H](C(=O)O)O[C@@H](O[C@H]2[C@H](O)[C@H](CO)O[C@@H](C)[C@H]2NC(C)=O)[C@H](O)[C@H]1O	202899088	GAIWTPWLGYKINJ-CMGCKYJISA-N	409.388	-3.437	0	50	HAAA	
C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	100512829	SQOJOAFXDQDRGF-OGMLPTBASA-N	424.402	-1.370	0	50	HAAA	in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)[C@H]2SC1	3977881	HOKIDJSKDBPKTQ-GLXFQSAKSA-N	415.424	-1.130	0	50	HAAA	biogenic,world
O=C(CN1CCOCC1)N1C[C@H]2CN(S(=O)(=O)N3CCCCC3)C[C@@]2(CO)C1	1772804123	GWLUUQTYXYBUTD-FUHWJXTLSA-N	416.544	-1.198	0	50	HAAA	
O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O	13557565	MMWCIQZXVOZEGG-WFCWIPFCSA-N	420.093	-3.484	0	50	HAAA	in-vitro
CNC(=O)CN1CC[C@]2(C1)CN(S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CCO2	1857680718	SXPFHPLMAKMKRF-INIZCTEOSA-N	415.472	-2.705	0	50	HAAA	
CCS(=O)(=O)N(C)CC(=O)NC[C@]12CC[C@H]1CCN2C(=O)[C@@H]1CCNC1=O	1875322531	VXEUATQOVRZVLL-OGHNNQOOSA-N	400.501	-1.099	0	50	HAAA	
C[C@H]1C(S[C@@H]2CN[C@H](CNS(N)(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@@H]12	55161939	AVAACINZEOAHHE-MJBIWFRBSA-N	420.513	-1.603	0	50	HAAA	
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@]34[C@@H]5C[C@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	245224226	SQOJOAFXDQDRGF-YMUCINJHSA-N	424.402	-1.370	0	50	HAAA	endogenous,in-man
C[C@@H](C(=O)N1CCCN(C(=O)CCNS(C)(=O)=O)CC1)N1CCN(C)CC1	1772704456	MFYXRSFYSZSSBO-HNNXBMFYSA-N	403.549	-1.378	0	50	HAAA	
Cc1c(NC(=O)CN2C[C@@H]3CN(C(=O)Cn4ncnn4)C[C@]3(CO)C2)cnn1C	1772709933	KUSYAVPUDRNEOK-DYVFJYSZSA-N	403.447	-1.894	0	50	HAAA	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	4095695	CDOJPCSDOXYJJF-JSCVLIECSA-N	424.403	-5.110	0	50	HAAA	in-vitro
Cn1c(=O)n2n(c1=O)[C@H]1C3C4C5C3[C@H]3n6c(=O)n(C)c(=O)n6[C@H]5C5(CCCCC135)[C@H]42	101081823	KKFDHMFVIIVTAH-OYVKUAJRSA-N	410.434	-1.032	0	50	HAAA	
CCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1NC(=O)CNC(=O)c1ccccc1	1775979335	TWIWCTPLVMMQJI-OLZOCXBDSA-N	403.482	-1.363	0	50	HAAA	
N=c1[nH][nH]c(=NC2CCN(C(=O)CCC(=O)N=c3ccc4nc(O)[nH]c4[nH]3)CC2)[nH]1	1875351520	ZHGYFDRYDFMOST-UHFFFAOYSA-N	414.430	-1.140	0	50	HAAA	
CCOP(=O)(OCC)c1nc(C)oc1N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	238899556	GOKRFYXOWXRDSV-QNWHQSFQSA-N	412.376	-1.253	0	50	HAAA	
O=P(O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@H]1O	40690378	MMWCIQZXVOZEGG-JIGFOQOZSA-N	420.093	-3.484	0	50	HAAA	
O=P(O)(O)OC[C@H]1O[C@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	256080017	PJTTXANTBQDXME-YYHJFVKSSA-N	422.276	-5.279	0	50	HAAA	
OC[C@@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1857525951	OBCAMZYNEBOEPP-NYXHWBTMSA-N	417.411	-3.277	0	50	HAAA	
O=S(=O)(O)C[C@@H](O)COc1cccc(OC[C@H](O)COS(=O)(=O)O)c1	25665026	LVGASUSCPAWPSS-UWVGGRQHSA-N	402.399	-1.127	0	50	HAAA	
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N1CCC[C@H]1C(N)=O	15721908	SCCTZYGEMPQRCV-AVGNSLFASA-N	424.506	-2.840	0	50	HAAA	
CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O	21297783	RZESKRXOCXWCFX-UHFFFAOYSA-N	419.435	-3.362	0	50	HAAA	world
O=P(O)(O)OC[C@@H]1O[C@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	256080015	PJTTXANTBQDXME-MTNNYNCSSA-N	422.276	-5.279	0	50	HAAA	
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@H]1C=C[C@@]2(O)CO	71789802	XJMPAUZQVRGFRE-ZYEJEXACSA-N	404.368	-3.258	0	50	HAAA	
Cn1nncc1CC(=O)N1CCC[C@H](N2CCN(C(=O)Cc3cc[nH]n3)CC2=O)C1	1875361805	CIDJHYNBBCJWJZ-HNNXBMFYSA-N	414.470	-1.015	0	50	HAAA	
N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(=O)O	13451235	PWCIUOASSAHGHI-BIIVOSGPSA-N	423.400	-2.475	0	50	HAAA	in-vitro
O=C(CCn1ccccc1=O)N1C[C@@H]2CN(C(=O)Cn3ncnn3)C[C@@]2(CO)C1	1772712136	IJXMGFONEGZSLS-RDTXWAMCSA-N	401.427	-1.796	0	50	HAAA	
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	31166343	NJMQSVWMCODQIP-FQXXIRCGSA-N	402.396	-2.532	0	50	HAAA	biogenic,in-vitro
Cn1c(=O)c2c(ncn2C[C@@H](O)CN2C(=O)c3ccccc3S2(=O)=O)n(C)c1=O	952616	CXLJNHSKZBCPIR-SNVBAGLBSA-N	419.419	-1.361	0	50	HAAA	
CN(C)[C@H]1CS(=O)(=O)[C@H]2CN(C(=O)CN3CCN(c4ncccn4)CC3)C[C@@H]12	1857695804	YOEAEUAYHZCALI-JYJNAYRXSA-N	408.528	-1.216	0	50	HAAA	
Cn1ccnc1CN1C[C@H]2[C@H](NC(=O)Cn3ccccc3=O)CS(=O)(=O)[C@H]2C1	1857691740	BNFHIBIISWHYOM-ZNMIVQPWSA-N	405.480	-1.004	0	50	HAAA	
CC(=O)O[C@@]1(C)CC[C@H]2C=CO[C@@H](O[C@H]3O[C@](O)(CO)C(O)(O)[C@H](O)[C@H]3O)[C@@H]21	31460607	NJJKLOCFAWWZNT-YNTRKKHNSA-N	406.384	-2.339	0	50	HAAA	
O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[nH]c1=O)C2=O	2902776	PNRCAXXQGDCLPX-UHFFFAOYSA-N	410.302	-1.507	0	50	HAAA	
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O	8552018	LMEHVEUFNRJAAV-UKWFQYJJSA-N	424.402	-1.370	0	50	HAAA	biogenic,world
CC(=O)O[C@@]1(C)C[C@H](O)[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	253530423	CAFTUQNGDROXEZ-KUWCVHQDSA-N	406.384	-2.893	0	50	HAAA	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@H](C)O[C@@H](O)C[C@H]12	56874303	YTZSBJLNMIQROD-SFBCHFHNSA-N	406.384	-2.424	0	50	HAAA	biogenic,in-vitro
O=P(O)(O)O[C@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1O	100590871	RURWIJNHQMXJDV-GBKPYZKPSA-N	420.093	-3.484	0	50	HAAA	in-vitro
O=C(CCn1ccccc1=O)N1C[C@H]2CN(C(=O)Cn3ncnn3)C[C@@]2(CO)C1	1772712132	IJXMGFONEGZSLS-KBXCAEBGSA-N	401.427	-1.796	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O	71792243	GKDKOMAJZATYAY-XCMZKKERSA-N	420.093	-3.484	0	50	HAAA	in-vitro
N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(=O)O	3920510	PWCIUOASSAHGHI-FXQIFTODSA-N	423.400	-2.475	0	50	HAAA	in-vitro
Nc1ncc(S(=O)(=O)c2ccc(N[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)cc2)s1	257359203	YZUIZQYDUIDPDA-KYLSFTOHSA-N	417.465	-1.230	0	50	HAAA	
O=C(NCc1nc(-c2cnccn2)n[nH]1)[C@@H]1CNC[C@@H](C(=O)N2CCOCC2)C1	1565505742	RWPOXJPDOHECBI-STQMWFEESA-N	400.443	-1.038	0	50	HAAA	
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@]34[C@@H]5C[C@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@]12O	245224223	SQOJOAFXDQDRGF-OOMFYODPSA-N	424.402	-1.370	0	50	HAAA	endogenous,in-man
CCOP(=O)(OCC)c1nc(C)oc1N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	238899557	GOKRFYXOWXRDSV-RNJOBUHISA-N	412.376	-1.253	0	50	HAAA	
CN(C)C(=O)CN1CCCN(C(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)CC1	952975957	TZLVYKYCOUPLGF-REGYPHIPSA-N	407.515	-1.426	0	50	HAAA	
O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O	64622127	JCSJTDYCNQHPRJ-MMDFAQQLSA-N	414.360	-5.656	0	50	HAAA	in-vitro
CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	238764969	CAFTUQNGDROXEZ-YFOSYWSMSA-N	406.384	-2.893	0	50	HAAA	biogenic,in-vitro
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O	247905451	CDOJPCSDOXYJJF-AJFNRNECSA-N	424.403	-5.110	0	50	HAAA	
C[C@@H](NS(C)(=O)=O)C(=O)NC1CC(N(C)C(=O)C(C)(C)NS(C)(=O)=O)C1	1875322337	PXEZZCPMSXJNNC-KPPDAEKUSA-N	412.534	-1.643	0	50	HAAA	
C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC[C@H]1C(N)=O	43199473	XZUYPZAYUUCGMV-MAZHCROVSA-N	419.482	-1.251	0	50	HAAA	
CC1=C[C@H](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	1772820514	ZBXITHPYBBXZRG-IKGJUAAJSA-N	412.435	-2.161	0	50	HAAA	
Cc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1N[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	247972122	ATFIGSXEZRBADH-IQIZVTQMSA-N	414.455	-1.526	0	50	HAAA	biogenic
C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC[C@H]1C(N)=O	828911270	XZUYPZAYUUCGMV-RCBQFDQVSA-N	419.482	-1.251	0	50	HAAA	
CC(=O)O[C@@]1(C)C[C@H](O)[C@]2(O)C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	1848443562	CAFTUQNGDROXEZ-YMICGWGMSA-N	406.384	-2.893	0	50	HAAA	
C[C@@H]1C(S[C@@H]2CN[C@H](CNS(N)(=O)=O)C2)=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)O)[C@@H]12	252446782	AVAACINZEOAHHE-LSGFFFPISA-N	420.513	-1.603	0	50	HAAA	
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	4095478	CDOJPCSDOXYJJF-KSKNGZLJSA-N	424.403	-5.110	0	50	HAAA	in-vivo
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@@H](C)CC(=O)[C@]12O	67902761	PRZVXHGUJJPSME-CZMSZWGTSA-N	404.368	-2.828	0	50	HAAA	biogenic
O=C(O)N1CCN(C(=O)O)CCN([C@H](CO)[C@@H](O)CO)CCN(C(=O)O)CC1	261506745	APKUUESNVQSQDY-NEPJUHHUSA-N	408.408	-2.044	0	50	HAAA	
C[C@@H]1CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	135760605	JTIZGDFRGKUHKK-MVNGFWRSSA-N	404.456	-1.524	0	50	HAAA	biogenic
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	101960241	SQOJOAFXDQDRGF-QUXUTBOOSA-N	424.402	-1.370	0	50	HAAA	in-vitro
C[C@H](C(=O)N1CCCN(C(=O)CCNS(C)(=O)=O)CC1)N1CCN(C)CC1	1772704475	MFYXRSFYSZSSBO-OAHLLOKOSA-N	403.549	-1.378	0	50	HAAA	
CC(=O)O[C@@]1(C)C[C@H](O)[C@]2(O)C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	1848443561	CAFTUQNGDROXEZ-JZVXOQSASA-N	406.384	-2.893	0	50	HAAA	
Nc1nnnn1CC(=O)NC[C@@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1	299783079	IJUSQMQGNIHNQU-OAHLLOKOSA-N	406.491	-1.279	0	50	HAAA	
CC(=O)O[C@@]1(C)C[C@@H](O)[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]12	253530422	CAFTUQNGDROXEZ-IATTUBJZSA-N	406.384	-2.893	0	50	HAAA	biogenic,in-vitro
O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O	78590548	JCSJTDYCNQHPRJ-TVNHKPQWSA-N	414.360	-5.656	0	50	HAAA	in-vitro
CCn1c([C@H]2CCCNC2)nn(CCn2cnc3c2c(=O)n(C)c(=O)n3C)c1=O	67755803	YDJWRLSGDNGXPU-LBPRGKRZSA-N	402.459	-1.021	0	50	HAAA	
CN(CCCO)C[C@H]1COCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1	1857713175	ZLSCJKNCCCBGDJ-CYBMUJFWSA-N	404.489	-1.965	0	50	HAAA	
CC(=O)OCC1=C[C@@H]2OC(=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	95100123	IBIPGYWNOBGEMH-LPVCLWBSSA-N	414.363	-2.296	0	50	HAAA	
COC1(C(=O)N2CCS(=O)(=O)CC2)CCN(C(=O)[C@H](C)n2cnnn2)CC1	1857730024	WOLATTPGWUSEIJ-LBPRGKRZSA-N	400.461	-1.501	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O	26750602	MMWCIQZXVOZEGG-YORTWTKJSA-N	420.093	-3.484	0	50	HAAA	biogenic
CC[C@@H]1[C@H](C(=O)N2CCC(CO)CC2)C[C@@H]2CN(C(=O)Cn3ncnn3)CC(=O)N21	1857685976	COEHXQQFFFQSFZ-BZUAXINKSA-N	419.486	-1.258	0	50	HAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	100058567	SQOJOAFXDQDRGF-RRINOCPRSA-N	424.402	-1.370	0	50	HAAA	biogenic,in-vitro
CN(CCc1ccccn1)C(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)CN2C(=O)CNC2=O)C1	2100483236	CZCLXUCRFHVSJJ-NWANDNLSSA-N	403.439	-1.110	0	50	HAAA	
CCC(CNC(=O)CN1CCN(C)C(=O)C1)CNC(=O)CN1CCN(C)C(=O)C1	2325725717	OFCUSGSRXGPNLQ-UHFFFAOYSA-N	410.519	-2.207	0	50	HAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O	96023493	SQOJOAFXDQDRGF-ZFUAKQRRSA-N	424.402	-1.370	0	50	HAAA	in-vitro
CC(=O)O[C@@]1(C)CC[C@H]2C=CO[C@H](O[C@H]3O[C@](O)(CO)C(O)(O)[C@H](O)[C@H]3O)[C@@H]21	31460613	NJJKLOCFAWWZNT-RMKSPGAKSA-N	406.384	-2.339	0	50	HAAA	
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@@H]1[C@H](O)C[C@]2(C)O	98043719	KKSYAZCUYVRKML-QZBKZHEBSA-N	406.384	-3.036	0	50	HAAA	biogenic,in-vitro
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@@H]12	252446783	AVAACINZEOAHHE-UPLHKLGHSA-N	420.513	-1.603	0	50	HAAA	
CC(=O)O[C@@]1(C)C[C@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	1848443560	CAFTUQNGDROXEZ-DTZZTZRKSA-N	406.384	-2.893	0	50	HAAA	
COC(=O)c1ccc(CNC(=O)CN2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)o1	1857732681	ATVMEZYIXHONON-AAEUAGOBSA-N	403.457	-1.134	0	50	HAAA	
C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	252446781	AVAACINZEOAHHE-CRVLAJNOSA-N	420.513	-1.603	0	50	HAAA	
CCOCCC(=O)N1C[C@H]2CN(C(=O)CNC(=O)c3nonc3C)C[C@@]2(CO)C1	1772706023	LNVAWIKPQHHPHU-SCLBCKFNSA-N	409.443	-1.186	0	50	HAAA	
CCC(=O)N1C[C@@H]2CN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)C[C@]2(CO)C1	1772816741	ZUMCSJNSOYBZIZ-ORAYPTAESA-N	404.471	-1.404	0	50	HAAA	
CCc1nccn1CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)N(C)C	1775977829	MONUSLPOSMBYGO-VXGBXAGGSA-N	407.518	-1.487	0	50	HAAA	
O=P(O)(O)O[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	256073684	VRKQBSISJQUWFI-WEMASFGBSA-N	422.276	-5.280	0	50	HAAA	
CN(C)S(=O)(=O)N(C)CC(=O)N[C@@H]1C[C@H]2C[C@@H](C1)N(C(=O)[C@@H]1CNC(=O)C1)C2	1875322439	SWNSZGPQJJQDMI-FQUUOJAGSA-N	415.516	-1.644	0	50	HAAA	
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	8215624	ZWIADYZPOWUWEW-XVFCMESISA-N	403.177	-2.329	0	50	HAAA	endogenous,in-man
COCCNC(=O)CN1CCN(C(=O)CCc2c(C)nc3nc(=N)[nH]n3c2C)CC1	1875255670	MRKBDJVVKHHRPI-UHFFFAOYSA-N	418.502	-1.007	0	50	HAAA	
COC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)CC1	170601742	PXUYKCRCIINUTQ-UHFFFAOYSA-N	424.479	-1.262	0	50	HAAA	
O=C(O)N1CCN(C(=O)O)CCN([C@H](CO)[C@H](O)CO)CCN(C(=O)O)CC1	261506748	APKUUESNVQSQDY-VXGBXAGGSA-N	408.408	-2.044	0	50	HAAA	
CN(Cc1cnn(C)c1)C(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)CCNS(C)(=O)=O)C1	2356147457	XEHHDXJPTKZPGE-BFHYXJOUSA-N	401.489	-1.427	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(=O)(O)O	71789368	GKDKOMAJZATYAY-UOTPTPDRSA-N	420.093	-3.484	0	50	HAAA	investigational
CN(C)S(=O)(=O)N1CCc2nc(C(=O)N3CCN4C(=O)OC[C@H]4C3)cn2CC1	1875244012	IJWKMBPPZGEETI-GFCCVEGCSA-N	412.472	-1.176	0	50	HAAA	
O=P(O)(O)OC[C@@H]1O[C@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	256080016	PJTTXANTBQDXME-XJOGWYBFSA-N	422.276	-5.279	0	50	HAAA	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	21985895	AVAACINZEOAHHE-RRDOJEEWSA-N	420.513	-1.603	0	50	HAAA	in-vitro
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	8552017	SQOJOAFXDQDRGF-MMQTXUMRSA-N	424.402	-1.370	0	50	HAAA	biogenic,world
Cc1c(NC(=O)CN2C[C@H]3CN(C(=O)Cn4ncnn4)C[C@]3(CO)C2)cnn1C	1772709934	KUSYAVPUDRNEOK-GUYCJALGSA-N	403.447	-1.894	0	50	HAAA	
Cn1nc(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23	3916663	URLYINUFLXOMHP-HTVVRFAVSA-N	400.288	-1.371	0	50	HAAA	biogenic,investigational
CCOCCC(=O)N1C[C@@H]2CN(C(=O)CNC(=O)c3nonc3C)C[C@]2(CO)C1	1772706011	LNVAWIKPQHHPHU-ACJLOTCBSA-N	409.443	-1.186	0	50	HAAA	
O=P(O)(O)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O	26750597	MMWCIQZXVOZEGG-HFUFGVHDSA-N	420.093	-3.484	0	50	HAAA	
NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O	247755748	WBSCNDJQPKSPII-SOUVJXGZSA-N	402.540	-1.245	0	50	HAAA	
O=C(Cc1ccccc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	38897397	IRSCBAKCFOLZNC-IWCJZZDYSA-N	401.379	-1.088	0	50	HAAA	in-vitro
Cn1c(=O)c2c(ncn2CCN2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)n(C)c1=O	1704303650	AIRUIZRGYQADQF-FUHWJXTLSA-N	407.471	-1.200	0	50	HAAA	
C[C@@H]1[C@@H](NC(=O)CNS(=O)(=O)N(C)C)CCN1C(=O)C[C@@H]1CCN(C)C1=O	1875322067	HNSVECKHMJDOOX-AGIUHOORSA-N	403.505	-1.644	0	50	HAAA	
CN(C)S(=O)(=O)N(C)CC(=O)N[C@H]1C[C@H]2C[C@@H](C1)N(C(=O)[C@H]1CNC(=O)C1)C2	1875322437	SWNSZGPQJJQDMI-CRWXNKLISA-N	415.516	-1.644	0	50	HAAA	
Cc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1N[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	247972123	ATFIGSXEZRBADH-JUIJFFENSA-N	414.455	-1.526	0	50	HAAA	biogenic
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	100763872	SQOJOAFXDQDRGF-NLYWRUGXSA-N	424.402	-1.370	0	50	HAAA	in-vitro
CSCC(=O)N[C@@]1(C)CC2(CCN(C(=O)Cn3[nH]nnc3=N)CC2)OC[C@@H]1O	1772702825	VNWUONHTOZZPKK-NHYWBVRUSA-N	413.504	-1.534	0	50	HAAA	
O=C(C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	2325792000	RJNDVOLLTQBSEY-IYBDPMFKSA-N	422.482	-1.314	0	50	HAAA	
NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	14967098	AMWPZASLDLLQFT-JJNLEZRASA-N	403.377	-3.636	0	50	HAAA	in-vitro
COC(=O)c1cn([C@@H](C)C(=O)NCc2cc(=O)n(C)c(=O)n2C)cc2c(=O)[nH]nc1-2	263588664	WVUSONUBCCMFKB-VIFPVBQESA-N	416.394	-1.262	0	50	HAAA	
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@@H]1[C@H](O)C[C@]2(C)O	31156436	KKSYAZCUYVRKML-IRDZEPHTSA-N	406.384	-3.036	0	50	HAAA	biogenic,in-vitro
C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC[C@@H]1C(N)=O	22341449	XZUYPZAYUUCGMV-VBNZEHGJSA-N	419.482	-1.251	0	50	HAAA	
O=C(/C=C/c1ccc(O)cc1)OC[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238758880	HHNPREGNVCFCOP-MHSMMQCRSA-N	400.380	-1.874	0	50	HAAA	
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1	22059268	WDLRUFUQRNWCPK-UHFFFAOYSA-N	404.420	-2.454	0	50	HAAA	biogenic,fda
O=P(O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)C1O	1501016356	RURWIJNHQMXJDV-UUNNEZMNSA-N	420.093	-3.484	0	50	HAAA	
CCS(=O)(=O)NCC(=O)N1C[C@@H]2C[C@@H](NC(=O)[C@@H]3CCS(=O)(=O)C3)[C@H]1C2	1875322025	FXRXWPUNYRXGNT-FDYHWXHSSA-N	407.514	-1.534	0	50	HAAA	
CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	8952339	CAFTUQNGDROXEZ-XBDCZORHSA-N	406.384	-2.893	0	50	HAAA	biogenic,in-vitro
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	98052518	SQOJOAFXDQDRGF-XRNBDJJBSA-N	424.402	-1.370	0	50	HAAA	in-vitro
COCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1nn(C)c(=O)c2ccccc12	1772805007	GCPAECUNCDBCMP-CHWSQXEVSA-N	408.436	-1.409	0	50	HAAA	
CNC(=O)CN1CC[C@@]2(C1)CN(S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CCO2	1857680720	SXPFHPLMAKMKRF-MRXNPFEDSA-N	415.472	-2.705	0	50	HAAA	
NS(=O)(=O)CCCC(=O)N1C[C@@H]2CN(C(=O)CCc3cn[nH]c3)C[C@@]2(CO)C1	1772808216	JEHOKCCRJUAAOW-RHSMWYFYSA-N	413.500	-1.310	0	50	HAAA	
CO[C@@H]1[C@@H](C(=O)O)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](C)O[C@H](CO)[C@H]2O)[C@H](O)[C@H]1O	148111880	GAIWTPWLGYKINJ-ZMXZCWGJSA-N	409.388	-3.437	0	50	HAAA	
COC(=O)[C@@H]1C[C@H](n2cc(CCO)nn2)CN1C(=O)Cc1c(C)nc(O)nc1O	1875345882	LNIOCXSJUAQWDJ-AAEUAGOBSA-N	406.399	-1.120	0	50	HAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	100067332	SQOJOAFXDQDRGF-RKTXXKFRSA-N	424.402	-1.370	0	50	HAAA	biogenic,in-vitro
Cc1cccc(C(=O)N[C@@H]2CN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC[C@@H]2O)n1	1857679613	ZDLRQYGOZFXKAF-HIFRSBDPSA-N	401.423	-1.207	0	50	HAAA	
CC(=O)N[C@H]1[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	64633927	FJGXDMQHNYEUHI-UBKCYMGWSA-N	424.403	-5.110	0	50	HAAA	in-vitro
CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H]1O	1857722953	QZGYFUIHYZKUHQ-LSDHHAIUSA-N	412.516	-1.691	0	50	HAAA	
Cn1ccnc1[C@@]1(CNC(=O)c2ccc(S(=O)(=O)CCO)cc2)NC(=O)NC1=O	1875328737	KIUIEKLMWGQLHX-QGZVFWFLSA-N	421.435	-1.349	0	50	HAAA	
COCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)Cn1cnc2ccccc2c1=O	1772812260	DPYWJIRKNRWOHV-UONOGXRCSA-N	408.436	-1.559	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O	3869997	MMWCIQZXVOZEGG-SLWYWOEDSA-N	420.093	-3.484	0	50	HAAA	in-vitro
CC[C@@H]1[C@@H](O)[C@@H](O)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC)O[C@H]2C(=O)O)[C@@H]1NC(C)=O	199260455	VGDWUJBZGGUWCA-DSMQEMMKSA-N	409.388	-2.884	0	50	HAAA	
CCOCCC(=O)N1C[C@@H]2CN(C(=O)CNC(=O)c3nonc3C)C[C@@]2(CO)C1	1772706021	LNVAWIKPQHHPHU-FZKQIMNGSA-N	409.443	-1.186	0	50	HAAA	
O=S(=O)(O)C[C@H](O)COc1cccc(OC[C@H](O)COS(=O)(=O)O)c1	25665016	LVGASUSCPAWPSS-VHSXEESVSA-N	402.399	-1.127	0	50	HAAA	
NC(=O)CCS(=O)(=O)CCN1CCN(CCS(=O)(=O)CCC(N)=O)CC1	22035615	OLYONVRZQKHEPS-UHFFFAOYSA-N	412.534	-2.816	0	50	HAAA	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)N)C(N)=O	13541272	YQVAAFNUCHSBSF-SNPRPXQTSA-N	423.539	-1.100	0	50	HAAA	
CN1C(=O)C([C@@H](c2ccncc2)c2c(O)n(C)c(=O)n(C)c2=O)C(=O)N(C)C1=O	103759053	MLYRZJRVKPODSW-SNVBAGLBSA-N	401.379	-1.017	0	50	HAAA	
Cn1c(O)c(C(c2cccnc2)c2c(O)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O	15225639	NBUJEAMBXWLKFQ-UHFFFAOYSA-N	401.379	-1.532	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O	27645762	MMWCIQZXVOZEGG-KCOWRGFASA-N	420.093	-3.484	0	50	HAAA	biogenic
C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	8552016	SQOJOAFXDQDRGF-ZMVGXLHTSA-N	424.402	-1.370	0	50	HAAA	biogenic,in-vitro
OC[C@@H]1O[C@H](n2c(Sc3nnc(O)nc3O)nc3c(O)ncnc32)[C@@H](O)[C@H]1O	238950472	YIARQZNWUTYCAO-IKHMEKARSA-N	411.356	-2.109	0	50	HAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O	141681261	SQOJOAFXDQDRGF-NFUNTEJFSA-N	424.402	-1.370	0	50	HAAA	in-vitro
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	12504414	ZWIADYZPOWUWEW-CCXZUQQUSA-N	403.177	-2.329	0	50	HAAA	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@H](C)O[C@H](OC)C[C@H]12	95575487	IZODPOCIKVLNIL-BJTCBHOJSA-N	420.411	-1.770	0	50	HAAA	biogenic,in-vitro
O=C(CN1CCOCC1)N1C[C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@]2(CO)C1	1772804122	GWLUUQTYXYBUTD-AEFFLSMTSA-N	416.544	-1.198	0	50	HAAA	
CN(C)S(=O)(=O)N1CCc2nc(C(=O)N3CCN4C(=O)OC[C@@H]4C3)cn2CC1	1875244013	IJWKMBPPZGEETI-LBPRGKRZSA-N	412.472	-1.176	0	50	HAAA	
CNS(=O)(=O)c1ccc(C(=O)NC[C@@]2(c3nccn3C)NC(=O)NC2=O)cc1	1875273580	LZPMMSNMLQAAHB-INIZCTEOSA-N	406.424	-1.207	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O	100015959	RURWIJNHQMXJDV-ITGDANNXSA-N	420.093	-3.484	0	50	HAAA	in-vitro
COC(=O)C1(C(=O)OC)CC(C(=O)OC)(C(=O)OC)C(C(=O)OC)(C(=O)OC)C1	9849388	VREUXNCFEHNPEB-UHFFFAOYSA-N	418.351	-1.223	0	50	HAAA	
CC(=O)N[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](CO)O[C@H]1O	247905457	CDOJPCSDOXYJJF-BLQUMOQGSA-N	424.403	-5.110	0	50	HAAA	
CN(CC[C@@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N	1612188	CXNPLSGKWMLZPZ-QOBDMFJFSA-N	422.446	-2.219	0	50	HAAA	endogenous,in-man
CNS(=O)(=O)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2nccn2C)[C@@H](OC)C1	2100480949	XOWMWWGSXWEFRN-AVGNSLFASA-N	401.489	-1.001	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O	34011720	MMWCIQZXVOZEGG-BVSGAQNKSA-N	420.093	-3.484	0	50	HAAA	in-vitro
O=C1CN(CC(=O)N2CCC[C@](O)(CN3CCN(c4cnccn4)CC3)C2)C(=O)N1	1857717561	YTOYMFUWIVPQAE-IBGZPJMESA-N	417.470	-1.496	0	50	HAAA	
CN(CCN(C)C(=O)CN1CCC(C(N)=O)CC1)C(=O)CN1CCC(C(N)=O)CC1	2325727022	UJJTZHPOLXSCSH-UHFFFAOYSA-N	424.546	-1.702	0	50	HAAA	
Cc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C1	1615734631	ZGYPONXEOUQJSD-RISCZKNCSA-N	405.498	-1.033	0	50	HAAA	
C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	100512834	SQOJOAFXDQDRGF-ZGSRNPTGSA-N	424.402	-1.370	0	50	HAAA	in-vitro
O=P(O)(O)O[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	256073682	VRKQBSISJQUWFI-NWFYXCJJSA-N	422.276	-5.280	0	50	HAAA	
O=C(CN1CCOCC1)N1C[C@H]2CN(S(=O)(=O)N3CCCCC3)C[C@]2(CO)C1	1772804125	GWLUUQTYXYBUTD-WMZOPIPTSA-N	416.544	-1.198	0	50	HAAA	
CC(=O)N[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O	247905474	CDOJPCSDOXYJJF-HYFYODEVSA-N	424.403	-5.110	0	50	HAAA	
CC(=O)N1CSC[C@@H]1C(=O)N[C@H](CNC(=O)CN1C(=O)CN(C)C1=O)C1CC1	1875346140	UMUPKJHGVNAXCL-CHWSQXEVSA-N	411.484	-1.187	0	50	HAAA	
COC(=O)C1=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@]12O	31163175	LDBMLOLBWUOZGG-DOFVRBEMSA-N	404.368	-3.114	0	50	HAAA	biogenic,in-vitro
Cc1c(NC(=O)CN2C[C@@H]3CN(C(=O)Cn4ncnn4)C[C@@]3(CO)C2)cnn1C	1772709931	KUSYAVPUDRNEOK-CXAGYDPISA-N	403.447	-1.894	0	50	HAAA	
COCCC(=O)N[C@]1(C)CCOC2(CCN(CC(=O)N3CCNCC3)CC2)[C@H]1O	1772701663	GPWZLEHMBNFWDK-RBUKOAKNSA-N	412.531	-1.055	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O	13541740	MMWCIQZXVOZEGG-LKPKBOIGSA-N	420.093	-3.484	0	50	HAAA	in-vivo
O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O	27645853	MMWCIQZXVOZEGG-AUXBGDPISA-N	420.093	-3.484	0	50	HAAA	biogenic
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)N2CCOCC2)[C@@H](O)[C@H]1O	59207431	XXDDQPLHHUHJOU-IDTAVKCVSA-N	416.331	-1.523	0	50	HAAA	biogenic,in-vitro
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)n1	13548733	ZWIADYZPOWUWEW-PXBUCIJWSA-N	403.177	-2.329	0	50	HAAA	biogenic,in-vitro
Cc1c(NC(=O)CN2C[C@H]3CN(C(=O)Cn4ncnn4)C[C@@]3(CO)C2)cnn1C	1772709936	KUSYAVPUDRNEOK-SUMWQHHRSA-N	403.447	-1.894	0	50	HAAA	
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@@]3(C)O[C@H]3[C@@H](O)[C@]12O	84652884	XZVXEPPPQBLGMQ-HISQCTEXSA-N	420.367	-3.905	0	50	HAAA	biogenic,in-vitro
COCCN(C)C(=O)c1cn2c(n1)CCN(C(=O)Cn1ccc(O)nc1=O)CC2	1875244038	JLSSHJRTDRGVKJ-UHFFFAOYSA-N	404.427	-1.051	0	50	HAAA	
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@]34[C@@H]5C[C@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O	245224225	SQOJOAFXDQDRGF-RKJPHNHGSA-N	424.402	-1.370	0	50	HAAA	endogenous,in-man
O=C1C[C@H](N(C(=O)CCCC(=O)N(C2CC2)[C@@H]2CC(=O)NC2=O)C2CC2)C(=O)N1	2325721712	DCHOAKMWFJPOOJ-BETUJISGSA-N	404.423	-1.031	0	50	HAAA	
CC1=C[C@H](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	70457484	ZBXITHPYBBXZRG-QYUWQHSUSA-N	412.435	-2.161	0	50	HAAA	biogenic,in-vitro
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O	71773625	GIBQQARAXHVEGD-BSOLPCOYSA-N	413.475	-2.973	0	50	HAAA	investigational
Cn1c(=O)c2c(ncn2CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O	6023446	XRHOXTSMFXHKSO-UHFFFAOYSA-N	420.451	-1.560	0	50	HAAA	biogenic
CC[C@@H]1[C@@H](NC(=O)C[C@@H]2CC(=O)NC2=O)CCN1C(=O)CN1CCCS1(=O)=O	1857527783	FSNHUBYZPRSHKF-FRRDWIJNSA-N	414.484	-1.430	0	50	HAAA	
NC(=O)[C@]1(O)CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1	225572494	JDRUITAOQWTBKI-KRWDZBQOSA-N	412.468	-1.432	0	50	HAAA	
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[C@H](O)[C@]2(C)O	4102138	VFYACENSDOLJGQ-SNONCDODSA-N	422.383	-3.921	0	50	HAAA	biogenic,in-vitro
O=P(O)(O)OC[C@H]1O[C@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	256080014	PJTTXANTBQDXME-GVYSDAGYSA-N	422.276	-5.279	0	50	HAAA	
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@H](C)O[C@@H](OC)C[C@H]12	58519820	IZODPOCIKVLNIL-ZMBMZZJNSA-N	420.411	-1.770	0	50	HAAA	biogenic,in-vitro
Nn1c(CSc2nnc3n(N)cnn23)nnc1CSc1nnc2n(N)cnn12	12360725	UBUHHWVCMSGMAX-UHFFFAOYSA-N	420.452	-2.518	0	50	HAAA	
COC(=O)c1cn(CCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc2c(O)nnc1-2	409415595	RIABFUHBCUWCKG-UHFFFAOYSA-N	416.394	-1.021	0	50	HAAA	
Nc1ncc(S(=O)(=O)c2ccc(N[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc2)s1	257359204	YZUIZQYDUIDPDA-RHZHCTOVSA-N	417.465	-1.230	0	50	HAAA	
CCc1nn2c(=O)cc(CN3CC[C@H](O)[C@H](NC(=O)CNC(C)=O)C3)nc2s1	1857712946	ORMCRKSBKGSORB-OLZOCXBDSA-N	408.484	-1.099	0	50	HAAA	
CN(C)S(=O)(=O)N(C)CC(=O)N[C@H]1C[C@H]2C[C@@H](C1)N(C(=O)[C@@H]1CNC(=O)C1)C2	1875322440	SWNSZGPQJJQDMI-XUXIUFHCSA-N	415.516	-1.644	0	50	HAAA	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1O[P@@](=O)(O)OP(=O)(O)O	34323705	BFCGPYPBXBAJMH-UAKXSSHOSA-N	420.160	-3.263	0	50	HAAA	
O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(CCO)CC1)Nc1ccccc1	96318692	DAXGIMHIJUDKPC-QGZVFWFLSA-N	403.483	-1.048	0	50	HAAA	
CCC(=O)N1C[C@H]2CN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)C[C@]2(CO)C1	1772816732	ZUMCSJNSOYBZIZ-BFUOFWGJSA-N	404.471	-1.404	0	50	HAAA	
Cn1ccnc1[C@]1(CNC(=O)c2ccc(S(=O)(=O)CCO)cc2)NC(=O)NC1=O	1875328736	KIUIEKLMWGQLHX-KRWDZBQOSA-N	421.435	-1.349	0	50	HAAA	
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	4490939	XCCTYIAWTASOJW-XVFCMESISA-N	404.161	-2.618	0	50	HAAA	endogenous,in-man
O=COCC(COC=O)(COC=O)COCC(COC=O)(COC=O)COC=O	685945613	JHKUOOXSBQXMPJ-UHFFFAOYSA-N	422.339	-1.986	0	50	HAAA	
O=C(Cn1cnnn1)N[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1cccc(F)c1F	1775978978	WYBSZWZLCBPAIV-GHMZBOCLSA-N	400.367	-1.337	0	50	HAAA	
O=C(O)N1CCN(C(=O)O)CCN([C@@H](CO)[C@H](O)CO)CCN(C(=O)O)CC1	261506746	APKUUESNVQSQDY-NWDGAFQWSA-N	408.408	-2.044	0	50	HAAA	
Cn1ncc2c(c1=O)CCN(S(=O)(=O)c1cnc3c(c1)c(=O)n(C)c(=O)n3C)C2	1875346699	LWTCXRVIOPYALW-UHFFFAOYSA-N	418.435	-1.527	0	50	HAAA	
CCn1c(C2CCNCC2)nn(CCn2cnc3c2c(=O)n(C)c(=O)n3C)c1=O	65386564	IRBJJRGLGSCXJS-UHFFFAOYSA-N	402.459	-1.021	0	50	HAAA	
CCC(=O)N1C[C@H]2CN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)C[C@@]2(CO)C1	1772816743	ZUMCSJNSOYBZIZ-YJYMSZOUSA-N	404.471	-1.404	0	50	HAAA	
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@H]1[C@H](O)C[C@]2(C)O	98043718	KKSYAZCUYVRKML-DKXJPUJDSA-N	406.384	-3.036	0	50	HAAA	
NS(=O)(=O)CCCC(=O)N1C[C@@H]2CN(C(=O)CCc3cn[nH]c3)C[C@]2(CO)C1	1772808215	JEHOKCCRJUAAOW-PBHICJAKSA-N	413.500	-1.310	0	50	HAAA	
CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](CNC(=O)CN1C(=O)CN(C)C1=O)C1CC1	1875346141	UMUPKJHGVNAXCL-QWHCGFSZSA-N	411.484	-1.187	0	50	HAAA	
CC[C@@H]1[C@@H](O)[C@@H](O)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC)O[C@H]2C(=O)O)[C@@H]1NC(C)=O	199260484	VGDWUJBZGGUWCA-CKPWMJTFSA-N	409.388	-2.884	0	50	HAAA	
C[C@H]1[C@@H](OS(=O)(=O)O)C[C@@H]2C[C@H]([C@@H](O)c3cc(=O)[nH]c(=O)[nH]3)N=C3NC[C@H]1N32	61958532	LHJPHMKIGRLKDR-VDPNAHCISA-N	415.428	-1.905	0	50	HAAA	biogenic,in-vitro
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	101960238	SQOJOAFXDQDRGF-ZXTINENFSA-N	424.402	-1.370	0	50	HAAA	in-vitro
Nc1nnnn1CC(=O)NC[C@H]1CN(CC2CCN(CC3CC3)CC2)C(=O)CO1	299783062	IJUSQMQGNIHNQU-HNNXBMFYSA-N	406.491	-1.279	0	50	HAAA	
O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(CCO)CC1)Nc1ccccc1	96318693	DAXGIMHIJUDKPC-KRWDZBQOSA-N	403.483	-1.048	0	50	HAAA	
O=C(O)CNC(=O)CNC(=O)CCCCCCC(=O)NCC(=O)NCC(=O)O	96024675	LDCHADQWAFSFRX-UHFFFAOYSA-N	402.404	-2.039	0	50	HAAA	in-vitro
CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	4217500	LQZAIAZUDWIVPM-SRVKXCTJSA-N	405.415	-2.146	0	50	HAAA	in-man
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N	3594207	CXNPLSGKWMLZPZ-ZNIXKSQXSA-N	422.446	-2.219	0	50	HAAA	in-vitro
CCS(=O)(=O)N(C)CC(=O)NC[C@]12CC[C@@H]1CCN2C(=O)[C@H]1CCNC1=O	1875322530	VXEUATQOVRZVLL-IIYDPXPESA-N	400.501	-1.099	0	50	HAAA	
C[C@@H](NS(C)(=O)=O)C(=O)N1[C@H]2CC[C@@H]1C[C@H]2NC(=O)C1CN(S(C)(=O)=O)C1	1875322164	KMTUEBGTLCIIBK-JHEVNIALSA-N	422.529	-1.936	0	50	HAAA	
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(CO)[C@@H](O)C[C@H]12	238752238	IWDXNCIWSRAIAR-OCGKWZSUSA-N	404.368	-3.114	0	50	HAAA	biogenic
C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O	100058586	LMEHVEUFNRJAAV-NYDMAUEZSA-N	424.402	-1.370	0	50	HAAA	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@H](C)O[C@@H](O)C[C@H]12	61967678	YTZSBJLNMIQROD-JXJJGCLCSA-N	406.384	-2.424	0	50	HAAA	biogenic
O=P(O)(O)O[C@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)O	12503566	MMWCIQZXVOZEGG-NTNHSIQDSA-N	420.093	-3.484	0	50	HAAA	
CC(C)(C)[C@H](CNC(=O)Cn1cnc(C(N)=O)n1)NC(=O)CNC(=O)NC1CC1	1875339039	UEQNMHPIBBQNRZ-NSHDSACASA-N	408.463	-1.514	0	50	HAAA	
Cc1ccc(S(N)(=O)=O)cc1C(=O)N1C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C1	1529179616	ZGYPONXEOUQJSD-SMDDNHRTSA-N	405.498	-1.033	0	50	HAAA	
NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O	4556777	WBSCNDJQPKSPII-KKUMJFAQSA-N	402.540	-1.245	0	50	HAAA	
O=C(O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O	83254004	IAJVEYLYYHOZEY-UHFFFAOYSA-N	416.427	-1.041	0	50	HAAA	in-vitro
CN(C)S(=O)(=O)N(C)CC(=O)N[C@@H]1C[C@H]2C[C@@H](C1)N(C(=O)[C@H]1CNC(=O)C1)C2	1875322438	SWNSZGPQJJQDMI-DGAVXFQQSA-N	415.516	-1.644	0	50	HAAA	
COCCC[N+]1=c2[nH]c3cccc[n+]3c(=O)c2=C/C1=C(/O)N[C@H]1CCS(=O)(=O)C1	334158999	VDJURVWSZDIBHD-ZDUSSCGKSA-P	420.491	-2.061	0	50	HAAA	
C[C@H](NC(=O)c1cc[nH]n1)[C@@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCO1	1775990407	XDFLKPWITLJTDB-GWCFXTLKSA-N	400.399	-1.160	0	50	HAAA	
O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	25722866	MMWCIQZXVOZEGG-HOZKJCLWSA-N	420.093	-3.484	0	50	HAAA	in-vitro
O=C(N[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1cc(S(=O)(=O)N2CCOCC2)ccc1O	1857667666	CGJIUKKBIZYQKM-DTZQCDIJSA-N	414.436	-1.330	0	50	HAAA	
O=C1C[C@H](N(C(=O)CCCC(=O)N(C2CC2)[C@H]2CC(=O)NC2=O)C2CC2)C(=O)N1	2325721714	DCHOAKMWFJPOOJ-STQMWFEESA-N	404.423	-1.031	0	50	HAAA	
CCS(=O)(=O)NCC(=O)N1CCC[C@@H]1CN(C)C(=O)CN(C)S(C)(=O)=O	1875322226	MPVASPRDQNWHBQ-GFCCVEGCSA-N	412.534	-1.734	0	50	HAAA	
COCCC[N+]1=c2[nH]c3cccc[n+]3c(=O)c2=C/C1=C(/O)N[C@@H]1CCS(=O)(=O)C1	334158998	VDJURVWSZDIBHD-CYBMUJFWSA-P	420.491	-2.061	0	50	HAAA	
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O	4095598	MMWCIQZXVOZEGG-XJTPDSDZSA-N	420.093	-3.484	0	50	HAAA	endogenous,in-man
Cc1ccc(N[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1N[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	247972125	ATFIGSXEZRBADH-QZOHWVMGSA-N	414.455	-1.526	0	50	HAAA	biogenic
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@H](C)O[C@H](O)C[C@H]12	169294236	YTZSBJLNMIQROD-AOZKUVQHSA-N	406.384	-2.424	0	50	HAAA	biogenic
Cn1c(=O)c2c(ncn2CCCn2cnc3c2c(=O)n(C)c(=O)n3C)n(C)c1=O	1069064	DMZRIAKPKBNRAC-UHFFFAOYSA-N	400.399	-1.729	0	50	HAAA	biogenic
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(N)=O	71766835	FNCYCYVNGSFAET-KBPBESRZSA-N	409.512	-1.488	0	50	HAAA	
CCS(=O)(=O)N(C)CC(=O)NC[C@]12CC[C@@H]1CCN2C(=O)[C@@H]1CCNC1=O	1875322532	VXEUATQOVRZVLL-PBFPGSCMSA-N	400.501	-1.099	0	50	HAAA	
C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCCC[C@@H]1C(N)=O	22341459	XZUYPZAYUUCGMV-APHBMKBZSA-N	419.482	-1.251	0	50	HAAA