smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	169686734	MUHBBHLZPHKTTR-GCNFNEMBSA-N	444.440	-1.468	0	50	IAAA	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O	12360002	XTWYTFMLZFPYCI-XJCFNFQFSA-N	427.203	-1.746	0	50	IAAA	biogenic,in-vitro
CN[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@@H]2O)OC[C@@]1(C)O	38139452	URWAJWIAIPFPJE-OYCPFBLKSA-N	447.533	-3.852	0	50	IAAA	in-vitro
Cc1ncn(C)c1C(=O)N1C[C@H]2CN(C(=O)CNS(C)(=O)=O)C[C@]2(CN(C)C)C1	1772705120	PAUSVXOBTWOSKW-RDTXWAMCSA-N	426.543	-1.260	0	50	IAAA	
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(COC(C)=O)=C[C@H](O)[C@H]12	31159654	YSOBQIMODQOGKQ-HOZAMIDDSA-N	446.405	-2.688	0	50	IAAA	biogenic,in-vitro
NCCOCCOCCNC(=O)COc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O	2325899109	OOGVMXCDNFPGSX-KRWDZBQOSA-N	448.476	-1.066	0	50	IAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	12360703	XTWYTFMLZFPYCI-KQYNXXCUSA-N	427.203	-1.746	0	50	IAAA	endogenous,in-man
CO[C@@H]1[C@H](CO)O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O)[C@H](NC(C)=O)[C@H]1O	1848443817	MBMMIUPQKRTWGH-QEEASZLOSA-N	438.430	-4.456	0	50	IAAA	
Cc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)cc1C	253500893	LOIAKBCOUNUOCI-JOWGGMAUSA-N	445.465	-2.661	0	50	IAAA	
CN[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC(CN)=CC[C@@H]3N)[C@@H]2O)OC[C@@]1(C)O	38139450	URWAJWIAIPFPJE-FBVXEBTKSA-N	447.533	-3.852	0	50	IAAA	in-vitro
NC(=O)N[C@@H](CO)C(=O)N1CC2(CCOCC2)C[C@@H]1CNC(=O)c1cnc2[nH]nnc2c1	2325894953	AKSLSJZMTAVNEB-OCCSQVGLSA-N	446.468	-1.490	0	50	IAAA	
N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O	4533723	DJXDNYKQOZYOFK-GUBZILKMSA-N	447.449	-4.396	0	50	IAAA	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)N3CCOCC3)[C@@H](O)[C@H]2O)c(=O)[nH]1	71774763	XOYIJFWXUQCONN-QYVSTXNMSA-N	432.330	-2.230	0	50	IAAA	in-vitro
OC[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)c1cnn(-c2ccccc2)n1	1857524972	DEUYLKANTRPZII-IFCQLEMFSA-N	427.410	-3.161	0	50	IAAA	
CSC(=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	104896870	OJISWUQNQQWEND-NCUFZZBHSA-N	446.430	-1.360	0	50	IAAA	biogenic
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1O	12501123	WHTCPDAXWFLDIH-GAWUUDPSSA-N	427.203	-1.746	0	50	IAAA	biogenic
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	100062020	AMOGMTLMADGEOQ-QUFJMAFCSA-N	440.401	-2.399	0	50	IAAA	biogenic,in-vitro
COCCC[N+]1=c2[nH]c3c(C)ccc[n+]3c(=O)c2=C/C1=C(/O)N[C@@H]1CCS(=O)(=O)C1	334158938	DXJUGLZWJAYVDP-CQSZACIVSA-P	434.518	-1.752	0	50	IAAA	
CCS(=O)(=O)N(C)CC(=O)N1CCO[C@@H](CN(C)C(=O)[C@@H]2CCS(=O)(=O)N2)C1	1875322024	FXBQMTLMSMYRTO-STQMWFEESA-N	440.544	-2.355	0	50	IAAA	
CC(=O)Nc1cc(C(=O)NC(CO)(CO)CO)cc(C(=O)NC(CO)(CO)CO)c1	12379567	GRBRVKFZCSAAHL-UHFFFAOYSA-N	429.426	-3.464	0	50	IAAA	
Cc1ncn(C)c1C(=O)N1C[C@@H]2CN(C(=O)CNS(C)(=O)=O)C[C@@]2(CN(C)C)C1	1772705119	PAUSVXOBTWOSKW-KSSFIOAISA-N	426.543	-1.260	0	50	IAAA	
NC(=O)N[C@H](CO)C(=O)N1CC2(CCOCC2)C[C@@H]1CNC(=O)c1cnc2[nH]nnc2c1	2325894954	AKSLSJZMTAVNEB-TZMCWYRMSA-N	446.468	-1.490	0	50	IAAA	
CCOC(=O)C(O)(C(=O)OCC)[C@@H]1COC[C@@H](C(O)(C(=O)OCC)C(=O)OCC)C1=O	25663201	KPZRBVZMWPKVEN-VXGBXAGGSA-N	448.421	-1.467	0	50	IAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	100519658	AMOGMTLMADGEOQ-SEXCNPGVSA-N	440.401	-2.399	0	50	IAAA	biogenic,in-vitro
O=C1c2ccccc2[C@]2(O)Nc3nc4c(ncn4[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)c(=O)n3[C@]12O	247857377	LABJKOMPCRHFON-IIGKAZHVSA-N	443.372	-2.683	0	50	IAAA	
CCS(=O)(=O)N(C)CC(=O)NC[C@@H]1CN(C(=O)CN(C)S(C)(=O)=O)C[C@H]1C	1875321898	AHKFWPRCHIOOIA-CHWSQXEVSA-N	426.561	-1.630	0	50	IAAA	
O[C@H]1CO[C@@H](OC[C@H]2O[C@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	33955005	RINHYCZCUGCZAJ-UHAHJPEESA-N	428.434	-2.020	0	50	IAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	72105245	AMOGMTLMADGEOQ-XQEPUPRCSA-N	440.401	-2.399	0	50	IAAA	
COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N1C[C@@H]2NC(=O)C(=O)N[C@@H]2C1	1875334235	GGMQFSJUVZMETQ-HKZYLEAXSA-N	441.444	-1.563	0	50	IAAA	
CN[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@]1(C)O	257373131	URWAJWIAIPFPJE-YBFLKKGESA-N	447.533	-3.852	0	50	IAAA	
Cc1nc([C@@H](N)C(C)C)n(CC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)n1	1857696371	XNEYFUSDSNQTLJ-INIZCTEOSA-N	429.547	-1.036	0	50	IAAA	
O=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1	22942356	JVHROZDXPAUZFK-UHFFFAOYSA-N	432.474	-1.673	0	50	IAAA	biogenic,in-vitro
CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	169686736	MUHBBHLZPHKTTR-VJOVQSOUSA-N	444.440	-1.468	0	50	IAAA	in-vitro
CCS(=O)(=O)N(C)CC(=O)N1CCO[C@@H](CN(C)C(=O)[C@H]2CCS(=O)(=O)N2)C1	1875322023	FXBQMTLMSMYRTO-QWHCGFSZSA-N	440.544	-2.355	0	50	IAAA	
CCCCCCO[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	83433913	KRYKGRXIHMMFCB-YMJSIHPXSA-N	426.459	-2.793	0	50	IAAA	
Cc1ccc(N[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)cc1C	253500889	LOIAKBCOUNUOCI-BYQHQEHOSA-N	445.465	-2.661	0	50	IAAA	
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[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	248148303	AMOGMTLMADGEOQ-JZYUBREASA-N	440.401	-2.399	0	50	IAAA	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)(=O)O)[C@H](O)[C@H]1O	141161066	IRLPACMLTUPBCL-GAWUUDPSSA-N	427.288	-2.036	0	50	IAAA	
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](O)(CO)[C@H]2CC(=O)[C@@](C)(O)[C@@H]2C1	87493233	QNBLVYVBWDIWDM-BSLJOXIBSA-N	448.509	-1.939	0	50	IAAA	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)OC)CC(=O)[C@@H]12	1772820098	USONHTFDCJKLKO-SXZCWVJASA-N	432.378	-2.790	0	50	IAAA	
CC(=O)OCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	137892899	SUXKJZXQWVSZCE-REEYDVFISA-N	447.393	-1.251	0	50	IAAA	
CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	31157455	DGDWCRWJRNMRKX-DILZHRMZSA-N	432.378	-2.776	0	50	IAAA	biogenic,in-vitro
O=C(OC[C@H]1O[C@H](O[C@@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1	685965979	RXRSNDCGNOOFLH-UAUJAZGPSA-N	430.406	-2.851	0	50	IAAA	
CCN1[C@H]2OC3O[C@H]4[C@@H](OC3O[C@H]2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC	249693494	NVYZRGJDCTVFCD-QHMRNEKISA-N	442.516	-1.159	0	50	IAAA	
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	144842174	DNPIJKNXFSPNNY-GFRUICAKSA-N	426.120	-1.101	0	50	IAAA	
CCCN1[C@@H]2OC(C3O[C@@H]4[C@@H](O3)N(C)S(=O)(=O)N4C)O[C@H]2N(CCC)S1(=O)=O	248163839	NAKOUWBPRJFASZ-DDHJBXDOSA-N	442.516	-1.159	0	50	IAAA	
CCS(=O)(=O)N(C)CC(=O)N1CCO[C@H](CN(C)C(=O)[C@H]2CCS(=O)(=O)N2)C1	1875322021	FXBQMTLMSMYRTO-CHWSQXEVSA-N	440.544	-2.355	0	50	IAAA	
Cc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)cc1C	1857524946	LOIAKBCOUNUOCI-GEYLHKMBSA-N	445.465	-2.661	0	50	IAAA	
CCS(=O)(=O)N[C@H](C)C(=O)NC[C@@]1(C)CCCN1C(=O)C1CN(S(C)(=O)=O)C1	1875322228	MQAHIIFUWYUWHK-MLGOLLRUSA-N	438.572	-1.297	0	50	IAAA	
C[C@@H](O)[C@H](NC(=O)CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)C(=O)O	2325896839	IMAUWCWDXRVFCG-SXKNGAHQSA-N	432.389	-1.550	0	50	IAAA	
OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc2cn(CCCO)nn2)nn1	86032075	VAKXPQHQQNOUEZ-UHFFFAOYSA-N	434.505	-1.189	0	50	IAAA	in-vitro
CC(=O)N[C@H]1[C@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	44075719	YVKMLCHQJOPFTE-WBXKCMFOSA-N	435.430	-2.586	0	50	IAAA	in-vitro
OCCO[C@H]1[C@H](OCCO)[C@@H](OCCO)[C@H](OCCO)[C@@H](OCCO)[C@H]1OCCO	101921404	YBBZHVUNMGLBPP-HYRJJDCZSA-N	444.474	-3.735	0	50	IAAA	
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[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	248148309	AMOGMTLMADGEOQ-UGILSKEASA-N	440.401	-2.399	0	50	IAAA	endogenous,in-man
CC(=O)N1C[C@@H]2C[C@@]2(C(=O)N2C[C@H](NC(=O)CNS(=O)(=O)N(C)C)C(C)(C)C2)C1	1875322331	PMMDPMJZPIYCCO-SUNYJGFJSA-N	429.543	-1.396	0	50	IAAA	
O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCc1ccccc1	5706593	KRITUIHLIOWZHL-UHFFFAOYSA-N	437.409	-2.538	0	50	IAAA	
C[C@H](NS(C)(=O)=O)C(=O)N1CCC(N(C)C(=O)CN(C)S(=O)(=O)N(C)C)CC1	1875321985	DLUOYCAHEKRFJK-LBPRGKRZSA-N	441.576	-1.888	0	50	IAAA	
C[C@@H]1C(=O)O[C@H]2[C@@H](O)[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	85507063	AMOGMTLMADGEOQ-PYLUGNSCSA-N	440.401	-2.399	0	50	IAAA	biogenic,in-vitro
OC[C@@H]1O[C@H](O[C@@H]([C@@H](O)c2cnn(-c3ccccc3)n2)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H]1O	253506487	DEUYLKANTRPZII-UKWDHBBGSA-N	427.410	-3.161	0	50	IAAA	
CN[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@H]2O)OC[C@]1(C)O	1857790216	URWAJWIAIPFPJE-SKRGXZMISA-N	447.533	-3.852	0	50	IAAA	
CC(=O)N1C[C@@H]2C[C@]2(C(=O)N2C[C@@H](NC(=O)CNS(=O)(=O)N(C)C)C(C)(C)C2)C1	1875322329	PMMDPMJZPIYCCO-IYOUNJFTSA-N	429.543	-1.396	0	50	IAAA	
C[C@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CNC[C@H](CNC1=O)O2	1857704318	NKZWWVCCWILZNK-MWQQHZPXSA-N	431.493	-1.836	0	50	IAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	253387842	AMOGMTLMADGEOQ-DUMIMFQCSA-N	440.401	-2.399	0	50	IAAA	biogenic,in-vitro
CC(C)[C@@H](NS(C)(=O)=O)C(=O)N1CCO[C@H](CNC(=O)CS(=O)(=O)N(C)C)C1	1875322421	SCTZXFLBMYVLPK-TZMCWYRMSA-N	442.560	-2.205	0	50	IAAA	
CN(C)C(=O)[C@@H]1OB(B2O[C@@H](C(=O)N(C)C)[C@H](C(=O)N(C)C)O2)O[C@H]1C(=O)N(C)C	169809917	LANVQSVBEALBNB-DDHJBXDOSA-N	426.044	-3.038	0	50	IAAA	
CN1CCN(C(=O)C(C)(C)NS(C)(=O)=O)C[C@@H]1CNC(=O)C1CC(=O)NC(=O)C1	1875322454	UALLMCRFPHZGQA-LBPRGKRZSA-N	431.515	-2.374	0	50	IAAA	
NC(=O)N[C@H](CO)C(=O)N1CC2(CCOCC2)C[C@H]1CNC(=O)c1cnc2[nH]nnc2c1	2325894951	AKSLSJZMTAVNEB-GXTWGEPZSA-N	446.468	-1.490	0	50	IAAA	
CO[C@@H]1[C@H](CO)O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@@H](NC(C)=O)[C@H]2O)[C@H](NC(C)=O)[C@H]1O	1848443819	MBMMIUPQKRTWGH-ZDXQGFALSA-N	438.430	-4.456	0	50	IAAA	
Cc1ccc(N[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)cc1C	1857524945	LOIAKBCOUNUOCI-CNVWJCSSSA-N	445.465	-2.661	0	50	IAAA	
CCN1[C@H]2O[C@H]3O[C@@H]4[C@@H](O[C@H]3O[C@H]2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC	249693493	NVYZRGJDCTVFCD-IZMFDJJNSA-N	442.516	-1.159	0	50	IAAA	
CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCO[C@H](CNC(=O)CS(=O)(=O)N(C)C)C1	1875322420	SCTZXFLBMYVLPK-OCCSQVGLSA-N	442.560	-2.205	0	50	IAAA	
Nc1nc2c(nc(Br)n2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1	3871273	SJLDUTNIPDQOCZ-VCAJRUBLSA-N	442.119	-1.807	0	50	IAAA	
CN[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@]1(C)O	575409184	URWAJWIAIPFPJE-HGAWHCCHSA-N	447.533	-3.852	0	50	IAAA	
CCS(=O)(=O)N[C@@H](C)C(=O)NC[C@@]1(C)CCCN1C(=O)C1CN(S(C)(=O)=O)C1	1875322227	MQAHIIFUWYUWHK-BLLLJJGKSA-N	438.572	-1.297	0	50	IAAA	
CO[C@@H]1[C@H](CO)O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@@H](NC(C)=O)[C@H]2O)[C@@H](NC(C)=O)[C@H]1O	1848443816	MBMMIUPQKRTWGH-ILYPYBDESA-N	438.430	-4.456	0	50	IAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O	13527614	OLCWZBFDIYXLAA-IOSLPCCCSA-N	425.231	-1.635	0	50	IAAA	in-vivo
O=C1c2ccccc2[C@]2(O)Nc3nc4c(ncn4[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)c(=O)n3[C@@]12O	247857373	LABJKOMPCRHFON-DDSQJQQQSA-N	443.372	-2.683	0	50	IAAA	
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)Cc1cc2ccc(=O)oc2cc1O	140364094	JJDINAZUSSDSPB-DNLMCPORSA-N	426.418	-1.003	0	50	IAAA	biogenic
CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@@H](N)C[C@H]2N)OC[C@@]1(C)O	238809481	URWAJWIAIPFPJE-BMBJVYQTSA-N	447.533	-3.852	0	50	IAAA	
OC[C@@H]1O[C@H](O[C@H]([C@H](O)CO)[C@H](O)c2cnn(-c3ccccc3)n2)[C@@H](O)[C@H](O)[C@H]1O	253506485	DEUYLKANTRPZII-QIBDZQDVSA-N	427.410	-3.161	0	50	IAAA	
C[C@@H]1CN(C(=O)C(C)(C)NS(C)(=O)=O)C[C@H]1NC(=O)CN(C)S(=O)(=O)N(C)C	1875322348	PZHXURDBRQRXBG-VXGBXAGGSA-N	441.576	-1.985	0	50	IAAA	
COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N1C[C@@H]2NC(=O)C(=O)N[C@@H]2C1	1875334236	GGMQFSJUVZMETQ-QTCYRWPVSA-N	441.444	-1.563	0	50	IAAA	
O=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O	25725324	FZERLKNAJSFDSQ-DDHJBXDOSA-N	440.354	-2.088	0	50	IAAA	in-vitro
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1	34541308	QGWNDRXFNXRZMB-FTWQFJAYSA-N	443.202	-2.453	0	50	IAAA	biogenic,in-vitro
COC(=O)[C@H]1CN(S(=O)(=O)c2cnc3c(c2)c(O)nc(=O)n3C)CCN1C(C)=O	1875345564	BRDZPIMDHFDICV-GFCCVEGCSA-N	425.423	-1.572	0	50	IAAA	
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[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	248148312	AMOGMTLMADGEOQ-YMKXJEHPSA-N	440.401	-2.399	0	50	IAAA	endogenous,in-man
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1O	12503113	OLCWZBFDIYXLAA-ICQCTTRCSA-N	425.231	-1.635	0	50	IAAA	
OC[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)c1cnn(-c2ccccc2)n1	253506489	DEUYLKANTRPZII-XFIDQQLRSA-N	427.410	-3.161	0	50	IAAA	
CCOC(=O)[C@@H]1OB(B2O[C@@H](C(=O)OCC)[C@H](C(=O)OCC)O2)O[C@H]1C(=O)OCC	169876815	LJOXKUBPSYCAFX-DDHJBXDOSA-N	429.980	-1.138	0	50	IAAA	
CC1(C)[C@H]2CC[C@]1(C)[C@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2	95909848	RVQFSOHDFFWTLD-GJPIQFBBSA-N	448.509	-1.517	0	50	IAAA	biogenic,in-vitro
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	252448731	AMOGMTLMADGEOQ-SWWGLLFVSA-N	440.401	-2.399	0	50	IAAA	biogenic
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)c1cnn(-c2ccccc2)n1	1857524971	DEUYLKANTRPZII-DSGBXWFHSA-N	427.410	-3.161	0	50	IAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	70712689	AMOGMTLMADGEOQ-YPVGKNFZSA-N	440.401	-2.399	0	50	IAAA	
CN1CCN(C(=O)C(C)(C)NS(C)(=O)=O)C[C@H]1CNC(=O)C1CC(=O)NC(=O)C1	1875322453	UALLMCRFPHZGQA-GFCCVEGCSA-N	431.515	-2.374	0	50	IAAA	
CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O	15721435	JQESMPDJSXFGSA-IHRRRGAJSA-N	440.549	-2.300	0	50	IAAA	
CC(=O)OCC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	58609463	SUXKJZXQWVSZCE-DEORAPPZSA-N	447.393	-1.251	0	50	IAAA	
CCOC(=O)[C@H]1OB(B2O[C@H](C(=O)OCC)[C@@H](C(=O)OCC)O2)O[C@@H]1C(=O)OCC	169807847	LJOXKUBPSYCAFX-BJDJZHNGSA-N	429.980	-1.138	0	50	IAAA	
C[C@H]1c2cccc(O)c2C(=O)[C@@H]2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	169688935	VXVNYCRICCVPTD-XXOVMQRRSA-N	444.440	-1.601	0	50	IAAA	in-vitro
CCC[C@H](C(=O)N1CCC[C@@H](NC(=O)C(C)(C)NS(C)(=O)=O)C1)S(N)(=O)=O	1875322448	TVUGWVXWFCJRMM-VXGBXAGGSA-N	426.561	-1.121	0	50	IAAA	
O=C(Cn1c(=O)n(-c2ccccc2)c(=O)n1CC(=O)N1CCOCC1)N1CCOCC1	1102588	SPTONSFUUGCSFV-UHFFFAOYSA-N	431.449	-1.482	0	50	IAAA	
C[C@@H](C(=O)N1CC2(CC2)C[C@H]1CNC(=O)CN(C)S(=O)(=O)N(C)C)S(N)(=O)=O	1875322383	QQHQIPFPHQBQGT-RYUDHWBXSA-N	439.560	-2.101	0	50	IAAA	
CN(CC(=O)N1CCC(O)CC1)C(=O)[C@H]1C[C@H]1C(=O)N(C)CC(=O)N1CCC(O)CC1	2325743881	XNRIUZSDUZRPNT-CALCHBBNSA-N	438.525	-1.494	0	50	IAAA	
CCNC(=O)CC(=O)N1C[C@H](n2cccn2)[C@H](NC(=O)C(C)(C)NS(C)(=O)=O)C1	1875321906	ANIQRFNTJAHQKL-OLZOCXBDSA-N	428.515	-1.395	0	50	IAAA	
COc1ccc(C(c2c(N)n(C)c(=O)n(C)c2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	16511763	LVZPHCJNNJVBIE-UHFFFAOYSA-N	428.449	-1.165	0	50	IAAA	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1	80639694	QGWNDRXFNXRZMB-GFRUICAKSA-N	443.202	-2.453	0	50	IAAA	biogenic,in-vitro
CN(C)C(=O)[C@H]1OB(B2O[C@H](C(=O)N(C)C)[C@@H](C(=O)N(C)C)O2)O[C@@H]1C(=O)N(C)C	169809915	LANVQSVBEALBNB-BJDJZHNGSA-N	426.044	-3.038	0	50	IAAA	
CCO[C@H]1C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H](C)O1	149090119	IRKFOLIBBQDADK-LEYKIWRXSA-N	434.438	-1.380	0	50	IAAA	biogenic,in-vitro
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	252448730	AMOGMTLMADGEOQ-BYLVOKDDSA-N	440.401	-2.399	0	50	IAAA	biogenic
Cn1ncc2c(O)nc(N3CCNC(=O)CCN(C(=O)C4(NC(N)=O)CC4)CC3)nc21	952881090	QEDUDJWPKDOVAK-UHFFFAOYSA-N	431.457	-1.575	0	50	IAAA	
CCS(=O)(=O)CC(=O)N1C[C@H]2CN(C(=O)CN3CCCC3=O)C[C@@]2(CN(C)C)C1	1772712415	MKIDQERAWCMNFK-BEFAXECRSA-N	428.555	-1.108	0	50	IAAA	
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)O	13541443	WXPZDDCNKXMOMC-AVGNSLFASA-N	425.490	-2.240	0	50	IAAA	in-vitro
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O	4261903	JPXZQMKKFWMMGK-KQYNXXCUSA-N	428.187	-2.035	0	50	IAAA	endogenous,in-man
CSC(=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	4098349	OJISWUQNQQWEND-FCVLBCLDSA-N	446.430	-1.360	0	50	IAAA	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]1[C@H](O)C[C@]2(C)OC(C)=O	31475539	ARFRZOLTIRQFCI-NGQYDJQZSA-N	448.421	-2.465	0	50	IAAA	biogenic,in-vitro
O=C(N[C@@H]1CCS(=O)(=O)C1)OCCOCCOC(=O)N[C@@H]1CCS(=O)(=O)C1	12343610	MQEXHQSUIYNBKV-VXGBXAGGSA-N	428.485	-1.170	0	50	IAAA	
Cn1oc(C(=O)N2CCC(=O)NCCN(c3nc(O)c4cnn(C)c4n3)CC2)cc1=O	952882133	UISBCOPSFUFZHW-UHFFFAOYSA-N	430.425	-1.171	0	50	IAAA	
Cc1ccc(N[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)cc1C	253500890	LOIAKBCOUNUOCI-FMAYFMOQSA-N	445.465	-2.661	0	50	IAAA	
Cc1ncn(C)c1C(=O)N1C[C@H]2CN(C(=O)CNS(C)(=O)=O)C[C@@]2(CN(C)C)C1	1772705118	PAUSVXOBTWOSKW-KDOFPFPSSA-N	426.543	-1.260	0	50	IAAA	
CCCN1[C@H]2O[C@H](C3O[C@@H]4[C@@H](O3)N(C)S(=O)(=O)N4C)O[C@H]2N(CCC)S1(=O)=O	248163843	NAKOUWBPRJFASZ-MPLKPFFPSA-N	442.516	-1.159	0	50	IAAA	
C[C@H]1c2cccc(O)c2C(=O)[C@@H]2C(=O)[C@]3(O)C(=O)[C@@H](C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	169296420	VXVNYCRICCVPTD-APRBURLNSA-N	444.440	-1.601	0	50	IAAA	in-vitro
Cn1ncc2c(O)nc(N3CCNC(=O)CCN(C(=O)CN4CCCC4=O)CC3)nc21	952882953	WYMHRNRDLTZWLO-UHFFFAOYSA-N	430.469	-1.154	0	50	IAAA	
CO[C@H](O)[C@@H]1CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@](C)(O)[C@@H](O)C[C@@]12O	1848443717	RVZZJSXRWIFKEB-MZAJPJCESA-N	426.415	-4.397	0	50	IAAA	
O=C(N[C@H]1CCS(=O)(=O)C1)OCCOCCOC(=O)N[C@H]1CCS(=O)(=O)C1	12343613	MQEXHQSUIYNBKV-RYUDHWBXSA-N	428.485	-1.170	0	50	IAAA	
CC(=O)OC[C@@H](COC(=O)/C=C/c1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238758478	YQKQOLPNKNHLBO-DVAIZSLESA-N	442.417	-1.303	0	50	IAAA	
CN[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@@H]3N)[C@H]2O)OC[C@]1(C)O	1857790215	URWAJWIAIPFPJE-APNFMADLSA-N	447.533	-3.852	0	50	IAAA	
CCCCCCO[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	86002923	KRYKGRXIHMMFCB-FBNOWUINSA-N	426.459	-2.793	0	50	IAAA	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	8215481	QGWNDRXFNXRZMB-UUOKFMHZSA-N	443.202	-2.453	0	50	IAAA	endogenous,in-man
CN[C@@H]1[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	238809483	URWAJWIAIPFPJE-ZBMGUIGBSA-N	447.533	-3.852	0	50	IAAA	
Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1	12503703	CIKGWCTVFSRMJU-JKUQZMGJSA-N	427.203	-1.424	0	50	IAAA	biogenic
CN[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@@]1(C)O	38139448	URWAJWIAIPFPJE-HMZNOACXSA-N	447.533	-3.852	0	50	IAAA	in-vitro
CN[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@H]2O)OC[C@]1(C)O	238809482	URWAJWIAIPFPJE-CNKGSNDPSA-N	447.533	-3.852	0	50	IAAA	
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	56870809	URWAJWIAIPFPJE-YFMIWBNJSA-N	447.533	-3.852	0	50	IAAA	biogenic,investigational
COc1ccc(O[C@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)cc1	1857790324	PJFQMORRZLJWQE-XOCNTXMISA-N	448.421	-3.302	0	50	IAAA	
CO[C@H](O)[C@@H]1CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](O)C[C@]21O	1848443718	RVZZJSXRWIFKEB-PVZHBVHTSA-N	426.415	-4.397	0	50	IAAA	
Nc1nc(=O)c2ncn([C@@H]3C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O3)c2[nH]1	13436558	CIKGWCTVFSRMJU-ZLUOBGJFSA-N	427.203	-1.424	0	50	IAAA	in-vitro,metabolite
COCC[C@@]1(NC(=O)[C@@H]2CSCC(=O)N2)CCN(C(=O)CS(=O)(=O)N(C)C)C1	1875322637	ZLEUVMYFMCUTAB-LRDDRELGSA-N	436.556	-1.767	0	50	IAAA	
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OCC3CCCCC3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	25725098	BBUKPWNPDDHXDR-CRINDFDSSA-N	438.470	-2.793	0	50	IAAA	in-vitro
Cc1ncn(C)c1C(=O)N1C[C@@H]2CN(C(=O)CNS(C)(=O)=O)C[C@]2(CN(C)C)C1	1772705108	PAUSVXOBTWOSKW-KBXCAEBGSA-N	426.543	-1.260	0	50	IAAA	
O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1	45331720	KAPCRJOPWXUMSQ-UHFFFAOYSA-N	427.498	-1.288	0	50	IAAA	
Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O	31163718	WCVUIHQUPRXYKT-GWQNOCNDSA-N	432.378	-1.706	0	50	IAAA	biogenic,in-vitro
CC(=O)N1C[C@@H]2C[C@@]2(C(=O)N2C[C@@H](NC(=O)CNS(=O)(=O)N(C)C)C(C)(C)C2)C1	1875322330	PMMDPMJZPIYCCO-PMUMKWKESA-N	429.543	-1.396	0	50	IAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	100519663	AMOGMTLMADGEOQ-CXFDHFQASA-N	440.401	-2.399	0	50	IAAA	biogenic,in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O	79671663	WHTCPDAXWFLDIH-XJCFNFQFSA-N	427.203	-1.746	0	50	IAAA	biogenic
CC(C)(O)[C@@H](O)Cc1cc2ccc(=O)oc2cc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257406888	DMCVVAVPFHUPNH-XQALERBDSA-N	426.418	-1.354	0	50	IAAA	
C[C@@H]1C(=O)O[C@@H]2[C@H](O)[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	248148306	AMOGMTLMADGEOQ-LPGSYUSNSA-N	440.401	-2.399	0	50	IAAA	endogenous,in-man
Nc1nc2c(nc(Br)n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	3871275	SJLDUTNIPDQOCZ-AJFJRRQVSA-N	442.119	-1.807	0	50	IAAA	
CN[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@]1(C)O	255272060	URWAJWIAIPFPJE-GWTAHLLOSA-N	447.533	-3.852	0	50	IAAA	
OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	38513295	IEBFEMIXXHIISM-YZOUKVLTSA-N	428.434	-2.020	0	50	IAAA	biogenic,in-vitro
CCS(=O)(=O)CC(=O)N1C[C@@H]2CN(C(=O)CN3CCCC3=O)C[C@@]2(CN(C)C)C1	1772712423	MKIDQERAWCMNFK-KXBFYZLASA-N	428.555	-1.108	0	50	IAAA	
CN[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](O[C@@H]3OC(CN)=CC[C@@H]3N)[C@H]2O)OC[C@@]1(C)O	238809480	URWAJWIAIPFPJE-ADIXRWQWSA-N	447.533	-3.852	0	50	IAAA	
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1	8215878	CIKGWCTVFSRMJU-KVQBGUIXSA-N	427.203	-1.424	0	50	IAAA	endogenous,in-man
CN(CC(=O)N1CCC(O)CC1)C(=O)[C@H]1C[C@@H]1C(=O)N(C)CC(=O)N1CCC(O)CC1	2325743883	XNRIUZSDUZRPNT-IRXDYDNUSA-N	438.525	-1.494	0	50	IAAA	
N=c1nc2c(ncn2C2CN(C(=O)C3CCN(c4cncc5nnnn45)CC3)C2)c(N)[nH]1	1875351005	IDMGTXVGDYRTDI-UHFFFAOYSA-N	435.456	-1.046	0	50	IAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@@H]1O	12503850	IRLPACMLTUPBCL-UHTZMRCNSA-N	427.288	-2.036	0	50	IAAA	biogenic
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1O	12503599	XTWYTFMLZFPYCI-UHTZMRCNSA-N	427.203	-1.746	0	50	IAAA	biogenic,in-vitro
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O	144842403	DNPIJKNXFSPNNY-FTWQFJAYSA-N	426.120	-1.101	0	50	IAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O	4228234	WHTCPDAXWFLDIH-KQYNXXCUSA-N	427.203	-1.746	0	50	IAAA	endogenous,in-man
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2C[C@H](O)COc1ccccc1	19972755	WUDKCCFBFREMAY-HNNXBMFYSA-N	444.492	-1.023	0	50	IAAA	
Cc1cc(O)cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1	70455461	XZPNBJLXZMBECP-SKYGPZSASA-N	448.421	-3.296	0	50	IAAA	biogenic,in-vitro
O=C(N[C@H]1CCS(=O)(=O)C1)OCCOCCOC(=O)N[C@@H]1CCS(=O)(=O)C1	12343612	MQEXHQSUIYNBKV-TXEJJXNPSA-N	428.485	-1.170	0	50	IAAA	
O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	31156634	RINHYCZCUGCZAJ-IPXOVKFZSA-N	428.434	-2.020	0	50	IAAA	biogenic,in-vitro
NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCN	261507466	IWNWUGLDOVFZHJ-UHFFFAOYSA-N	436.554	-1.651	0	50	IAAA	
CC(=O)N1C[C@@H]2C[C@]2(C(=O)N2C[C@H](NC(=O)CNS(=O)(=O)N(C)C)C(C)(C)C2)C1	1875322328	PMMDPMJZPIYCCO-DEYYWGMASA-N	429.543	-1.396	0	50	IAAA	
CCOC(=O)C(O)(C(=O)OCC)[C@@H]1COC[C@H](C(O)(C(=O)OCC)C(=O)OCC)C1=O	25663205	KPZRBVZMWPKVEN-TXEJJXNPSA-N	448.421	-1.467	0	50	IAAA	
CN(CC(=O)N1CCC(O)CC1)C(=O)[C@@H]1C[C@H]1C(=O)N(C)CC(=O)N1CCC(O)CC1	2325743882	XNRIUZSDUZRPNT-IAGOWNOFSA-N	438.525	-1.494	0	50	IAAA	
CCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@H]1[C@H]2O	1772820226	IVNCQHJFFGCDLK-ADNRPMLWSA-N	439.549	-1.037	0	50	IAAA	
CO[C@H](O)[C@@H]1CO[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	1848443716	RVZZJSXRWIFKEB-DLWYHDKWSA-N	426.415	-4.397	0	50	IAAA	
C[C@H](C(=O)N1CC2(CC2)C[C@H]1CNC(=O)CN(C)S(=O)(=O)N(C)C)S(N)(=O)=O	1875322381	QQHQIPFPHQBQGT-NEPJUHHUSA-N	439.560	-2.101	0	50	IAAA	
NCCOCCOCCNC(=O)COc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O	2325899110	OOGVMXCDNFPGSX-QGZVFWFLSA-N	448.476	-1.066	0	50	IAAA	
O=C1C=CC(=O)N1C(OC(N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O	114452428	ONLCJOKGIFUOJN-UHFFFAOYSA-N	426.297	-2.730	0	50	IAAA	
CCOC(=O)C(O)(C(=O)OCC)[C@H]1COC[C@H](C(O)(C(=O)OCC)C(=O)OCC)C1=O	25663212	KPZRBVZMWPKVEN-RYUDHWBXSA-N	448.421	-1.467	0	50	IAAA	
Cc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)cc1C	1857524947	LOIAKBCOUNUOCI-MHEHUGIUSA-N	445.465	-2.661	0	50	IAAA	
O[C@H]1CO[C@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O	148230703	RINHYCZCUGCZAJ-YZOUKVLTSA-N	428.434	-2.020	0	50	IAAA	
CO[C@@H]1[C@H](CO)O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O)[C@@H](NC(C)=O)[C@H]1O	1848443818	MBMMIUPQKRTWGH-UZFMRTQISA-N	438.430	-4.456	0	50	IAAA	
CCS(=O)(=O)CC(=O)N1C[C@H]2CN(C(=O)CN3CCCC3=O)C[C@]2(CN(C)C)C1	1772712420	MKIDQERAWCMNFK-DNVCBOLYSA-N	428.555	-1.108	0	50	IAAA	
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	13527361	DNPIJKNXFSPNNY-UUOKFMHZSA-N	426.120	-1.101	0	50	IAAA	in-vivo
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	72105246	AMOGMTLMADGEOQ-QJLWZZMWSA-N	440.401	-2.399	0	50	IAAA	
CN[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@@]1(C)O	38139449	URWAJWIAIPFPJE-FIMIFKHRSA-N	447.533	-3.852	0	50	IAAA	in-vitro
O=C([C@@H]1CC[C@H](C(=O)N2C[C@@H](O)C[C@@H](O)C2)N1Cc1ccccc1)N1C[C@@H](O)C[C@@H](O)C1	813469594	XQFMXWOUHOVRAK-RCPZPFRWSA-N	447.532	-1.072	0	50	IAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O	4228246	IRLPACMLTUPBCL-KQYNXXCUSA-N	427.288	-2.036	0	50	IAAA	endogenous,investigational
C[C@@H](C(=O)N1CC2(CC2)C[C@@H]1CNC(=O)CN(C)S(=O)(=O)N(C)C)S(N)(=O)=O	1875322382	QQHQIPFPHQBQGT-NWDGAFQWSA-N	439.560	-2.101	0	50	IAAA	
CN[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@@H]3N)[C@H](N)C[C@H]2N)OC[C@]1(C)O	575409186	URWAJWIAIPFPJE-YZNFTQOXSA-N	447.533	-3.852	0	50	IAAA	
COCCC[N+]1=c2[nH]c3c(C)ccc[n+]3c(=O)c2=C/C1=C(/O)N[C@H]1CCS(=O)(=O)C1	334158937	DXJUGLZWJAYVDP-AWEZNQCLSA-P	434.518	-1.752	0	50	IAAA	
Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O	31163722	WCVUIHQUPRXYKT-XUGHYYTGSA-N	432.378	-1.706	0	50	IAAA	biogenic,in-vitro
O=C1c2ccccc2[C@]2(O)Nc3nc4c(ncn4[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)c(=O)n3[C@]12O	247857380	LABJKOMPCRHFON-LCVWKRJJSA-N	443.372	-2.683	0	50	IAAA	
COCC[C@]1(NC(=O)[C@@H]2CSCC(=O)N2)CCN(C(=O)CS(=O)(=O)N(C)C)C1	1875322636	ZLEUVMYFMCUTAB-BLLLJJGKSA-N	436.556	-1.767	0	50	IAAA	
NC(=O)N[C@@H](CO)C(=O)N1CC2(CCOCC2)C[C@H]1CNC(=O)c1cnc2[nH]nnc2c1	2325894952	AKSLSJZMTAVNEB-JSGCOSHPSA-N	446.468	-1.490	0	50	IAAA	
CSC(=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	104896872	OJISWUQNQQWEND-BTNBXGGZSA-N	446.430	-1.360	0	50	IAAA	biogenic
CCN1[C@@H]2OC3O[C@@H]4[C@@H](OC3O[C@H]2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC	249693495	NVYZRGJDCTVFCD-XICYGGIUSA-N	442.516	-1.159	0	50	IAAA	
CCCN1[C@@H]2OC([C@@H]3O[C@H]4[C@@H](O3)N(C)S(=O)(=O)N4C)O[C@H]2N(CCC)S1(=O)=O	248163841	NAKOUWBPRJFASZ-MLGHIDQZSA-N	442.516	-1.159	0	50	IAAA	
CCN1[C@H]2O[C@H]3O[C@H]4[C@@H](O[C@H]3O[C@@H]2N(CC)S1(=O)=O)N(CC)S(=O)(=O)N4CC	249693492	NVYZRGJDCTVFCD-ARFNZGECSA-N	442.516	-1.159	0	50	IAAA	
Cc1ccc(N[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)cc1C	1857524948	LOIAKBCOUNUOCI-VHSRCBRFSA-N	445.465	-2.661	0	50	IAAA	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2C[C@@H](O)COc1ccccc1	19972754	WUDKCCFBFREMAY-OAHLLOKOSA-N	444.492	-1.023	0	50	IAAA	
O=C1c2ccccc2[C@]2(O)Nc3nc4c(ncn4[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)c(=O)n3[C@@]12O	247857382	LABJKOMPCRHFON-MXSIOAAMSA-N	443.372	-2.683	0	50	IAAA	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	12504289	QGWNDRXFNXRZMB-FJFJXFQQSA-N	443.202	-2.453	0	50	IAAA	biogenic,in-vitro
COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(CCO)CC2)cc1	96301175	FMJPIOGRBPYUNM-GOSISDBHSA-N	433.509	-1.039	0	50	IAAA	
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)c1cnn(-c2ccccc2)n1	1857524973	DEUYLKANTRPZII-XFXUMDQZSA-N	427.410	-3.161	0	50	IAAA	
COC(=O)[C@@H]1CN(S(=O)(=O)c2cnc3c(c2)c(O)nc(=O)n3C)CCN1C(C)=O	1875345565	BRDZPIMDHFDICV-LBPRGKRZSA-N	425.423	-1.572	0	50	IAAA	
OC[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)c1cnn(-c2ccccc2)n1	253506480	DEUYLKANTRPZII-GGCCASNLSA-N	427.410	-3.161	0	50	IAAA	
CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCO[C@@H](CNC(=O)CS(=O)(=O)N(C)C)C1	1875322419	SCTZXFLBMYVLPK-JSGCOSHPSA-N	442.560	-2.205	0	50	IAAA	
Cc1ccc(N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)cc1C	253500891	LOIAKBCOUNUOCI-JOPONCPLSA-N	445.465	-2.661	0	50	IAAA	
O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O	19855121	NFDRPXJGHKJRLJ-UHFFFAOYSA-N	436.124	-1.869	0	50	IAAA	fda
CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O	4556705	JQESMPDJSXFGSA-MELADBBJSA-N	440.549	-2.300	0	50	IAAA	
Nc1nc(N)nc(CCC2OCC3(CO2)COC(CCc2nc(N)nc(N)n2)OC3)n1	2556809	DUZLHGMYNVZMCO-UHFFFAOYSA-N	434.461	-1.317	0	50	IAAA	in-vitro
O=C(OC[C@H]1O[C@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1	49180971	RXRSNDCGNOOFLH-VZNNHAMSSA-N	430.406	-2.851	0	50	IAAA	biogenic
N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O	3927570	NNRFRJQMBSBXGO-CIUDSAMLSA-N	433.422	-4.786	0	50	IAAA	in-vitro
CO[C@H](O)[C@@H]1CO[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	1848443715	RVZZJSXRWIFKEB-AQQFTFQDSA-N	426.415	-4.397	0	50	IAAA	
C[C@@H](NS(C)(=O)=O)C(=O)N1CCC(N(C)C(=O)CN(C)S(=O)(=O)N(C)C)CC1	1875321984	DLUOYCAHEKRFJK-GFCCVEGCSA-N	441.576	-1.888	0	50	IAAA	
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)OC(C)=O	38321672	ARFRZOLTIRQFCI-KJIUHESDSA-N	448.421	-2.465	0	50	IAAA	biogenic,in-vitro
CN[C@@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@@H]3N)[C@H]2O)OC[C@]1(C)O	575409185	URWAJWIAIPFPJE-QYUNLSSPSA-N	447.533	-3.852	0	50	IAAA	
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O	31154941	IVRQZYXJBVMHCW-OTCFHACESA-N	432.422	-2.784	0	50	IAAA	biogenic,in-vitro
CCS(=O)(=O)CC(=O)N1C[C@@H]2CN(C(=O)CN3CCCC3=O)C[C@]2(CN(C)C)C1	1772712422	MKIDQERAWCMNFK-HNAYVOBHSA-N	428.555	-1.108	0	50	IAAA	
CNC(=O)NCCC(=O)N1CCC(=O)NCCN(c2nc(O)c3cnn(C)c3n2)CC1	952879421	IBQVUOJIXQROOS-UHFFFAOYSA-N	433.473	-1.457	0	50	IAAA	
C[C@@H](O)[C@H](NC(=O)CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)O	2325896840	IMAUWCWDXRVFCG-UQHVFFSPSA-N	432.389	-1.550	0	50	IAAA	
OCCO[C@H]1[C@H](OCCO)[C@@H](OCCO)[C@H](OCCO)[C@@H](OCCO)[C@@H]1OCCO	257359043	YBBZHVUNMGLBPP-WKTMMLQWSA-N	444.474	-3.735	0	50	IAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O	79671662	WHTCPDAXWFLDIH-UHTZMRCNSA-N	427.203	-1.746	0	50	IAAA	biogenic
Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](COP(=O)(O)O)[C@H](O)[C@H]3O)c2[nH]1	224576646	SJLDUTNIPDQOCZ-SAFLGMAISA-N	442.119	-1.807	0	50	IAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O	4806433	XTWYTFMLZFPYCI-GAWUUDPSSA-N	427.203	-1.746	0	50	IAAA	biogenic,in-vitro
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	100058576	AMOGMTLMADGEOQ-BYATVZLESA-N	440.401	-2.399	0	50	IAAA	biogenic,in-vitro
COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(CCO)CC2)cc1	96301176	FMJPIOGRBPYUNM-SFHVURJKSA-N	433.509	-1.039	0	50	IAAA	
CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	169686735	MUHBBHLZPHKTTR-VHOYBAKPSA-N	444.440	-1.468	0	50	IAAA	in-vitro
COc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	45336702	JNRBLCLWOFKVDV-JXOAFFINSA-N	434.187	-2.609	0	50	IAAA	
CCS(=O)(=O)N(C)CC(=O)N1CCO[C@H](CN(C)C(=O)[C@@H]2CCS(=O)(=O)N2)C1	1875322022	FXBQMTLMSMYRTO-OLZOCXBDSA-N	440.544	-2.355	0	50	IAAA	
COCC1(NC(=O)C2=NN(C)C(=O)CC2)CCN(C(=O)CCNS(C)(=O)=O)CC1	1875321938	BLMNQPAVRKBHID-UHFFFAOYSA-N	431.515	-1.342	0	50	IAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)(O)O)[C@H](O)[C@@H]1O	219330894	OLCWZBFDIYXLAA-LEIICMHDSA-N	425.231	-1.635	0	50	IAAA	
CCOC[C@H]1[C@H](O)[C@@H](COCC)O[C@@H](O[C@H]2[C@H](O)[C@@H](OCC)[C@H](O)O[C@@H]2CO)[C@@H]1O	1857524463	GJQHNBFXPPDVQM-KSQRYXQLSA-N	440.486	-2.017	0	50	IAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)(=O)O)[C@H](O)[C@@H]1O	141163786	IRLPACMLTUPBCL-XJCFNFQFSA-N	427.288	-2.036	0	50	IAAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O)(O)O)[C@H](O)[C@H]1O	105469665	OLCWZBFDIYXLAA-GZCUOZMLSA-N	425.231	-1.635	0	50	IAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	28536264	AMOGMTLMADGEOQ-DTDWCABLSA-N	440.401	-2.399	0	50	IAAA	biogenic,world
CCC[C@@H](C(=O)N1CCC[C@@H](NC(=O)C(C)(C)NS(C)(=O)=O)C1)S(N)(=O)=O	1875322447	TVUGWVXWFCJRMM-NEPJUHHUSA-N	426.561	-1.121	0	50	IAAA	
C[C@@H]1C(=O)O[C@H]2[C@H](O)[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	100793244	AMOGMTLMADGEOQ-OFGFTZTLSA-N	440.401	-2.399	0	50	IAAA	biogenic
OC[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)c1cnn(-c2ccccc2)n1	1857524974	DEUYLKANTRPZII-ZDRCQTHRSA-N	427.410	-3.161	0	50	IAAA	
CCCN1[C@H]2O[C@H]([C@@H]3O[C@H]4[C@@H](O3)N(C)S(=O)(=O)N4C)O[C@H]2N(CCC)S1(=O)=O	248163845	NAKOUWBPRJFASZ-QSWPVVRKSA-N	442.516	-1.159	0	50	IAAA	
Nc1nc2c(nc(Br)n2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	13543247	SJLDUTNIPDQOCZ-UMMCILCDSA-N	442.119	-1.807	0	50	IAAA	in-vitro
CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	169686737	MUHBBHLZPHKTTR-QHQRUVCVSA-N	444.440	-1.468	0	50	IAAA	in-vitro
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N(C(=O)OC(C)(C)C)[C@@H](CC(N)=O)C(=O)O	1772715488	GMPMXQXNJRFGOY-WBXKCMFOSA-N	435.430	-2.504	0	50	IAAA	
Nc1ncnc2c1ncn2Cc1cn(CCC(=O)N2CC(N3CCCS3(=O)=O)C2)nn1	1875353476	UPFVBHDGPMTTEN-UHFFFAOYSA-N	446.497	-1.315	0	50	IAAA	
CC(C)[C@@H](NS(C)(=O)=O)C(=O)N1CCO[C@@H](CNC(=O)CS(=O)(=O)N(C)C)C1	1875322418	SCTZXFLBMYVLPK-GXTWGEPZSA-N	442.560	-2.205	0	50	IAAA	
C[C@H](C(=O)N1CC2(CC2)C[C@@H]1CNC(=O)CN(C)S(=O)(=O)N(C)C)S(N)(=O)=O	1875322384	QQHQIPFPHQBQGT-VXGBXAGGSA-N	439.560	-2.101	0	50	IAAA	
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	12503482	DNPIJKNXFSPNNY-FJFJXFQQSA-N	426.120	-1.101	0	50	IAAA	
COC(=O)c1ccccc1O[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	31155511	VHUNCYDAXJGCLO-AHMNSWSSSA-N	446.405	-2.885	0	50	IAAA	
COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1	34036174	PJFQMORRZLJWQE-BAGUKLQFSA-N	448.421	-3.302	0	50	IAAA	in-vitro