smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	116318023	ZLQWKZJEUSCLMJ-UHFFFAOYSA-N	403.392	-2.940	0	30	HAAC	
N=C1N[C@H]2[C@H](COC(N)=O)N(O)C(=N)N3C[C@H](OS(=O)(=O)O)C(O)(O)[C@]23N1	35983937	CETRDCWBMBILAL-LJRZAWCWSA-N	411.353	-4.533	0	30	HAAC	
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O	83433907	MIUNOIOODQSLMM-GYBHJADLSA-N	417.345	-4.357	0	30	HAAC	
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](N)CC(N)=O)[C@H]1Cc2cccc(O)c2C(=O)O1	255968662	DCPWYLSPIAHJFU-OCFKSDISSA-N	423.466	-1.071	0	30	HAAC	
O[C@H]1[C@H](O)[C@@H](O)[C@H](OCc2ccccc2)O[C@@H]1CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	96347241	WOGBNISMMIOPAZ-HFOCRCNYSA-N	402.396	-2.534	0	30	HAAC	
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H]([C@H](O)[C@H](O)[C@H](O)C(=O)O)[C@H](O)CC3=O)ccc12	96346929	ABCVPURGZDBYIY-JNMROYTQSA-N	424.358	-1.307	0	30	HAAC	
C1=CC2=NONONONONONONONONONONOC2=C1	223477327	VKYLYYVKXYYDJC-UHFFFAOYSA-N	403.225	-4.812	0	30	HAAC	
CC(=O)OC[C@H]1O[C@@H](n2cc(F)nc(C(N)=O)c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	33815240	IVDSFFUXGZDUGN-RVXWVPLUSA-N	415.330	-1.195	0	30	HAAC	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	38468550	FJGXDMQHNYEUHI-GVGNQZIPSA-N	424.403	-5.110	0	30	HAAC	in-vitro
C[C@@H]1C(=O)O[C@@H]2[C@H]1[C@@]13O[C@@H]4OC(=O)[C@H](O)[C@@]45[C@H](C(C)(C)C)[C@@H](O)[C@@H](OC1=O)[C@@]35[C@@H]2O	85507069	KDKROYXEHCYLJQ-CFTIQBHYSA-N	424.402	-1.514	0	30	HAAC	biogenic,in-vitro
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@]12O	255985615	LMEHVEUFNRJAAV-YHKKZPNDSA-N	424.402	-1.370	0	30	HAAC	endogenous,in-man
CC(=O)OC[C@H]1O[C@@H](N2CN[C@@H]3C(=N)NC(=O)N[C@@H]32)[C@H](OC(C)=O)[C@H]1OC(C)=O	604970782	XDKWJIIJCPQVHD-QSYFAPPXSA-N	413.387	-2.015	0	30	HAAC	
O=S(=O)(O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	77301707	ZMPFTLRVVIHHOO-PLQWJRIRSA-N	422.361	-5.570	0	30	HAAC	in-vitro
CNC[C@@H]1CC[C@H](N)[C@H](O[C@@H]2[C@H](N)C[C@H](O)[C@@H](N(C)C(=O)CNC=N)[C@H]2O)O1	606503304	POVPICANTPAKDE-MTYFATQZSA-N	402.496	-3.100	0	30	HAAC	
Nc1nc(=O)n([C@@H]2CS[C@H](CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)O2)cc1F	102210594	KLILDKWVMCMYID-RMWXKXHXSA-N	423.375	-2.539	0	30	HAAC	
CC(=O)OC[C@@H]1O[C@@H](OC(CO)CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	96030331	XZWUDSNITUMJJW-JZAWBGDQSA-N	422.383	-1.561	0	30	HAAC	
N=C(N)NCCCC[C@H](O)CC(=O)N[C@@H](O)C(=O)NCCCCNCCCN	5518737	GDVNLLJNADMLLR-BBRMVZONSA-N	403.528	-2.340	0	30	HAAC	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@@H](OC(CO)CO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	65742777	XZWUDSNITUMJJW-BQJWPVKWSA-N	422.383	-1.561	0	30	HAAC	
C[C@H](O)CO[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	256012578	YASQSQYNAKRYLD-PBDOWGGTSA-N	400.377	-4.992	0	30	HAAC	
N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@@H]1O	238791525	NKFKHWGFYVEZGI-VNBYMBLMSA-N	417.345	-4.357	0	30	HAAC	
Cc1cn([C@H]2C[C@@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	12504215	CSNCBOPUCJOHLS-BWZBUEFSSA-N	402.189	-1.280	0	30	HAAC	in-vitro
C/C=C1/[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	39180894	XSCVKBFEPYGZSL-JYVCFIOWSA-N	404.368	-1.747	0	30	HAAC	in-vitro
Nc1nc(=O)n([C@@H]2CS[C@H](CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)O2)cc1F	102210589	KLILDKWVMCMYID-IMUIGJEZSA-N	423.375	-2.539	0	30	HAAC	
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	137565603	CXNPLSGKWMLZPZ-NUZBWSBOSA-N	422.446	-2.219	0	30	HAAC	
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	196963536	GIBQQARAXHVEGD-XOKHJRTDSA-N	413.475	-2.973	0	30	HAAC	
CN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)O)[C@H](C)N[C@@H](Cc1c[nH]cn1)C(=O)O	85550172	LUOBEJSTJAVJPL-HBEIAFGSSA-N	407.431	-1.493	0	30	HAAC	
CC(=O)N[C@@H]1[C@H](OC[C@H]2O[C@@H](O)[C@@H](NC(C)=O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	96030406	ZNYQSCCJIAFAQX-PCNVZNPUSA-N	424.403	-5.110	0	30	HAAC	
C[C@@H]1C(=O)O[C@@H]2[C@H]1[C@@]13O[C@@H]4OC(=O)[C@H](O)[C@@]45[C@H](C(C)(C)C)[C@@H](O)[C@@H](OC1=O)[C@]35[C@@H]2O	263584114	KDKROYXEHCYLJQ-GWVVPXNTSA-N	424.402	-1.514	0	30	HAAC	in-vitro
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NS(=O)(=O)O)ccc12	87492955	WTEDCRZHOZSQII-JPIRQXTESA-N	417.392	-1.320	0	30	HAAC	
CN1C(=O)[C@@H](O)[C@H](C(=O)NCc2ccc(O)cc2)N=C1N1CCCCS1(=O)=O	108646874	CQXVGIMAFCKTEO-KGLIPLIRSA-N	410.452	-1.009	0	30	HAAC	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)O[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	96336418	NAJKVEIFOCZAJK-PKTMPMCPSA-N	406.066	-2.913	0	30	HAAC	
CC1(C)O[C@H]2[C@H](N)C[C@H](OCCOC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)[C@H]2O1	1081269309	RCCZZOCUJAKRCP-WCSPJKALSA-N	409.388	-3.306	0	30	HAAC	
Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	11422512	CSNCBOPUCJOHLS-XLPZGREQSA-N	402.189	-1.280	0	30	HAAC	in-vivo
C[Sn](C)(C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	203538550	ADAHQGOBSHHLQG-ODQFIEKDSA-N	409.002	-1.330	0	30	HAAC	
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1	5759818	DCPWYLSPIAHJFU-NSRXFMLGSA-N	423.466	-1.071	0	30	HAAC	biogenic
CN1CCN(C[C@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)CC1	20458274	URYAEERAXKEFMR-AWEZNQCLSA-N	421.502	-2.121	0	30	HAAC	
CN1C(=O)[C@@H](O)[C@@H](C(=O)NCc2ccc(O)cc2)N=C1N1CCCCS1(=O)=O	108646882	CQXVGIMAFCKTEO-KBPBESRZSA-N	410.452	-1.009	0	30	HAAC	
O=C(O)[C@@H](OC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	2265358112	XDNYMTBGUNIMIK-OUGRWUDKSA-N	404.321	-7.145	0	30	HAAC	
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	64633993	CDOJPCSDOXYJJF-VESODNSYSA-N	424.403	-5.110	0	30	HAAC	in-vitro
O=C(N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1O)OCc1ccccc1	96334137	VCJMRAULUCGTMS-RNVLVTRWSA-N	401.368	-2.082	0	30	HAAC	
O=C(NCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	34065145	UYCIRQBRYNXQBW-TWOHWVPZSA-N	416.380	-7.909	0	30	HAAC	
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	59241486	CDOJPCSDOXYJJF-FHKBVMEESA-N	424.403	-5.110	0	30	HAAC	in-vitro
CC(=O)OC[C@@H]1O[C@@H](OC(CO)CO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	575231909	XZWUDSNITUMJJW-MZBWOGCUSA-N	422.383	-1.561	0	30	HAAC	
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@@]12O	255985613	LMEHVEUFNRJAAV-IQZAQKSFSA-N	424.402	-1.370	0	30	HAAC	endogenous,in-man
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	145224891	LMEHVEUFNRJAAV-XCAQLBFGSA-N	424.402	-1.370	0	30	HAAC	
N[C@H]1[C@@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@@H]1O	238791524	NKFKHWGFYVEZGI-GYBHJADLSA-N	417.345	-4.357	0	30	HAAC	
NCCNCCNCCNCCNC(=O)NCCNCCNCCNCCN	31319643	CJHLBUPFEOHCOQ-UHFFFAOYSA-N	404.608	-4.259	0	30	HAAC	
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	64633995	CDOJPCSDOXYJJF-DIVHEFPVSA-N	424.403	-5.110	0	30	HAAC	in-vitro
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)O[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	96336416	NAJKVEIFOCZAJK-QPSGYRTRSA-N	406.066	-2.913	0	30	HAAC	
CC(=O)OC[C@H]1O[C@@H](N2CN[C@@H]3C(=N)NC(=O)N[C@@H]32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	604970783	XDKWJIIJCPQVHD-XZSFVTMWSA-N	413.387	-2.015	0	30	HAAC	
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)ncc2n1	538030	FOYWNSCCNCUEPU-UHFFFAOYSA-N	421.502	-1.008	0	30	HAAC	in-man
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	4899469	KKPOGALELPLJTL-MEYUZBJRSA-N	410.471	-1.174	0	30	HAAC	
Cc1cc(=O)oc2cc(O[P@](=O)(O)O[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)ccc12	604970735	OWVTWLOPALPUCV-IATJYDTKSA-N	418.291	-1.216	0	30	HAAC	
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@@]12O	255985614	LMEHVEUFNRJAAV-JOVZROAKSA-N	424.402	-1.370	0	30	HAAC	endogenous,in-man
O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]	56874754	DLDKCSIJFIPYRK-UHFFFAOYSA-N	416.300	-1.576	0	30	HAAC	in-vitro
Nc1nc(=O)n([C@@H]2CS[C@H](CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O2)cc1F	38653239	KLILDKWVMCMYID-ANAKBQEJSA-N	423.375	-2.539	0	30	HAAC	in-vitro
CN1CCN(C[C@@H](O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)CC1	20458272	URYAEERAXKEFMR-CQSZACIVSA-N	421.502	-2.121	0	30	HAAC	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)O[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	96336417	NAJKVEIFOCZAJK-FNIQGMNXSA-N	406.066	-2.913	0	30	HAAC	
CC(=O)OC[C@H]1O[C@@H](N2CN[C@@H]3C(=N)NC(=O)N[C@@H]32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	604970784	XDKWJIIJCPQVHD-ZOMUANAPSA-N	413.387	-2.015	0	30	HAAC	
CC(=O)OC[C@@H]1O[C@@H](OC(CO)CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	106044870	XZWUDSNITUMJJW-DMRKSPOLSA-N	422.383	-1.561	0	30	HAAC	
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	58582593	CDOJPCSDOXYJJF-QELKQAQVSA-N	424.403	-5.110	0	30	HAAC	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	255974008	GIBQQARAXHVEGD-GHEKHTLGSA-N	413.475	-2.973	0	30	HAAC	
CNC[C@@H]1CC[C@H](N)[C@H](O[C@H]2[C@@H](O)[C@@H](N(C)C(=O)CNC=N)[C@@H](O)C[C@H]2N)O1	33874138	POVPICANTPAKDE-CNZMFEJNSA-N	402.496	-3.100	0	30	HAAC	
N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	223673155	HCTYLNCBYPOWBY-AFGHMHDSSA-N	416.343	-4.083	0	30	HAAC	
Cc1cc(=O)oc2cc(O[C@H]3O[C@H]([C@H](O)[C@H](O)[C@H](O)C(=O)O)[C@H](O)CC3=O)ccc12	96346928	ABCVPURGZDBYIY-JTXAQEAVSA-N	424.358	-1.307	0	30	HAAC	
O=P(O)(O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	34011835	KDWJSKVQQPOWRR-UGDNZRGBSA-N	422.276	-5.279	0	30	HAAC	
Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3NS(=O)(=O)O)ccc12	22064137	WTEDCRZHOZSQII-GAUGTXIDSA-N	417.392	-1.320	0	30	HAAC	
NCCCNCCCNCCCNCCNCCCNCCCNCCCN	38635923	BQLHDWPBRFNLIF-UHFFFAOYSA-N	402.676	-1.218	0	30	HAAC	
COC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OC(C)(C)C	60115773	MMJVMFIEPOFUOC-UHFFFAOYSA-N	417.419	-2.851	0	30	HAAC	
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	96347829	LHJPHMKIGRLKDR-HYFWBKMBSA-N	415.428	-1.905	0	30	HAAC	
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)[C@@H]1CCCN1C(=O)N[C@H](C(N)=O)[C@@H](C)O	575440564	RUEYZIQQWSPBAJ-BSOLPCOYSA-N	413.475	-2.337	0	30	HAAC	
C[C@@H](O)[C@H](NC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O	31474771	UNUYMBPXEFMLNW-DWVDDHQFSA-N	412.359	-2.607	0	30	HAAC	endogenous,in-man
C[C@@H](O)CO[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	256012577	YASQSQYNAKRYLD-AULBYIIKSA-N	400.377	-4.992	0	30	HAAC	
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	255974006	GIBQQARAXHVEGD-BPKMXRTBSA-N	413.475	-2.973	0	30	HAAC	
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O	83433908	MIUNOIOODQSLMM-VNBYMBLMSA-N	417.345	-4.357	0	30	HAAC	
C[Sn](C)(C)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O	195836064	ADAHQGOBSHHLQG-FNDYBIIPSA-N	409.002	-1.330	0	30	HAAC	
Nc1ccc(O)c(SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1	98091591	PYIOCFGATFKYGA-VHSXEESVSA-N	414.440	-1.056	0	30	HAAC	
CC(=O)OC[C@H]1O[C@@H](c2nn[nH]n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	8626833	VKNLELDKGFXCBY-MBJXGIAVSA-N	400.344	-1.002	0	30	HAAC	in-vitro
NC(N)=NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	38449157	QPRZKNOOOBWXSU-CIUDSAMLSA-N	418.407	-3.239	0	30	HAAC	
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	8076041	YFQSSOAGMZGXFT-MEYUZBJRSA-N	410.471	-1.174	0	30	HAAC	in-vitro
Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3NS(=O)(=O)O)ccc12	106384199	WTEDCRZHOZSQII-XJBGLIRHSA-N	417.392	-1.320	0	30	HAAC	
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1	255968663	DCPWYLSPIAHJFU-QHEVRDBASA-N	423.466	-1.071	0	30	HAAC	
CN1C(=O)[C@H](O)[C@H](C(=O)NCc2ccc(O)cc2)N=C1N1CCCCS1(=O)=O	108646869	CQXVGIMAFCKTEO-ZIAGYGMSSA-N	410.452	-1.009	0	30	HAAC	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O[C@H]1O	575231936	ZNYQSCCJIAFAQX-LANDYSMXSA-N	424.403	-5.110	0	30	HAAC	
O=Cc1cc([N+](=O)[O-])oc1OC1=C(ONN2CC(=O)NC2=O)[C@@H](O)[C@H](O)CO1	238790921	WGUCGZLRAOXZPT-MUWHJKNJSA-N	400.256	-1.712	0	30	HAAC	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O	575231935	ZNYQSCCJIAFAQX-COOWNWEUSA-N	424.403	-5.110	0	30	HAAC	
O=C(N[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)OCc1ccccc1	96334141	VCJMRAULUCGTMS-JYMYVLDZSA-N	401.368	-2.082	0	30	HAAC	
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	255974007	GIBQQARAXHVEGD-DHRKEOQWSA-N	413.475	-2.973	0	30	HAAC	
CC(=O)OC[C@H]1O[C@@H](OC(CO)CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	77293111	XZWUDSNITUMJJW-NQNKBUKLSA-N	422.383	-1.561	0	30	HAAC	in-vitro
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@]12O	255985612	LMEHVEUFNRJAAV-FMNHHGNFSA-N	424.402	-1.370	0	30	HAAC	endogenous,in-man
CO[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1NC(=O)CO	96347183	UYIAKSLBZCGVPJ-YORZOEANSA-N	423.371	-3.104	0	30	HAAC	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O	136562707	ZNYQSCCJIAFAQX-GJUZQVLCSA-N	424.403	-5.110	0	30	HAAC	
CC(C)C[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](N)CC(N)=O)[C@H]1Cc2cccc(O)c2C(=O)O1	5759824	DCPWYLSPIAHJFU-YPXRGCATSA-N	423.466	-1.071	0	30	HAAC	biogenic
N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CS(=O)(=O)O)CS[C@H]12	34064582	ATMROFNURATUIQ-SVGQVSJJSA-N	408.443	-1.808	0	30	HAAC	
O=S(=O)(O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	77301712	ZMPFTLRVVIHHOO-QFKDBGNMSA-N	422.361	-5.570	0	30	HAAC	in-vitro
CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)[C@@H](C)O	5274111	DQPMXYDFWRYWQV-XWUBHJNHSA-N	403.480	-2.350	0	30	HAAC	
O=C(N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO)OCc1ccccc1	96334139	VCJMRAULUCGTMS-NQTLPPCPSA-N	401.368	-2.082	0	30	HAAC	
CO[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(N)nc1=O	141798461	ISSFCGLAQQYMBB-ZOQUXTDFSA-N	417.204	-1.675	0	30	HAAC	
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	306120464	AVAACINZEOAHHE-QHAQEBJBSA-N	420.513	-1.603	0	30	HAAC	
O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)O	22061938	PFNWAIQNRXJGKZ-UHFFFAOYSA-N	414.371	-3.115	0	30	HAAC	in-vitro
N=c1nc(O)n([C@@H]2CS[C@H](CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)O2)cc1F	575232126	KLILDKWVMCMYID-UFGWHFGWSA-N	423.375	-2.296	0	30	HAAC	
CNC[C@@H]1CC[C@H](N)[C@H](O[C@H]2[C@@H](O)[C@H](N(C)C(=O)CNC=N)[C@@H](O)C[C@H]2N)O1	606503303	POVPICANTPAKDE-GRVJXHOFSA-N	402.496	-3.100	0	30	HAAC	
CN1C(=O)[C@H](O)[C@@H](C(=O)NCc2ccc(O)cc2)N=C1N1CCCCS1(=O)=O	108646876	CQXVGIMAFCKTEO-UONOGXRCSA-N	410.452	-1.009	0	30	HAAC	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(N)=O	12366752	WYQQCVOSGHYFEP-XQLPTFJDSA-N	405.356	-1.238	0	30	HAAC	biogenic
CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O	58591471	ZNYQSCCJIAFAQX-MVGRPQHISA-N	424.403	-5.110	0	30	HAAC	
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)[C@H]1CCCN1C(=O)N[C@H](C(N)=O)[C@@H](C)O	575440565	RUEYZIQQWSPBAJ-PRFQISJJSA-N	413.475	-2.337	0	30	HAAC	
Nc1ccc(O)c(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c1	31501401	PYIOCFGATFKYGA-UWVGGRQHSA-N	414.440	-1.056	0	30	HAAC	in-vitro
O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br	13518134	IDPVUMJNEZFMNU-UAKXSSHOSA-N	403.078	-1.972	0	30	HAAC	in-vitro
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	96336419	NAJKVEIFOCZAJK-RCBNBJTQSA-N	406.066	-2.913	0	30	HAAC	
CC(=O)OC[C@H]1O[C@@H](c2nnn[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12339479	VKNLELDKGFXCBY-RKQHYHRCSA-N	400.344	-1.002	0	30	HAAC	
COc1nc(OCC(F)([N+](=O)[O-])[N+](=O)[O-])nc(OCC(F)([N+](=O)[O-])[N+](=O)[O-])n1	100073947	MWDAMNNZTWJXEP-UHFFFAOYSA-N	415.178	-1.009	0	30	HAAC	
Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3NS(=O)(=O)O)ccc12	38599671	WTEDCRZHOZSQII-ZIRHEVKLSA-N	417.392	-1.320	0	30	HAAC	
Cc1cn([C@H]2C[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]c1=O	200711451	UOVLPKVITXPPJH-XLPZGREQSA-N	402.189	-1.280	0	30	HAAC	
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O	96030407	ZNYQSCCJIAFAQX-ATSMFVGJSA-N	424.403	-5.110	0	30	HAAC	
CC(=O)OC[C@H]1O[C@@H](N2CN[C@@H]3C(=N)NC(=O)N[C@@H]32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	604970781	XDKWJIIJCPQVHD-OYFKMHTJSA-N	413.387	-2.015	0	30	HAAC	
CC(=O)OC[C@H]1O[C@@H](NC(=S)NN)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12366753	SXFQSKZPEUGXPX-RKQHYHRCSA-N	421.428	-1.593	0	30	HAAC	
O=S(=O)(O)N[C@H]1[C@@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1OS(=O)(=O)O	98209427	VPSCBZXJXYLJOH-UKFBFLRUSA-N	419.364	-4.167	0	30	HAAC	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	38468551	FJGXDMQHNYEUHI-IQTSGTSCSA-N	424.403	-5.110	0	30	HAAC	in-vitro
O=C(N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O)OCc1ccccc1	38138076	VCJMRAULUCGTMS-LKSODBDDSA-N	401.368	-2.082	0	30	HAAC