smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2522613	JSLVAHYTAJJEQH-QWRGUYRKSA-N	309.322	-1.766	0	30	DAAC	
O=P(O)(O)OC[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	3870733	WSMBXSQDFPTODV-JGWLITMVSA-N	324.115	-2.306	0	30	DAAC	in-vivo,metabolite
Cc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)c(=O)ccn1C	35644140	VOJFZOAEFOZFIL-FLKTUXNNSA-N	315.278	-2.035	0	30	DAAC	
CC(C)C[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	5441604	ODWILBCFLAFDSM-LOLPMWEVSA-N	309.315	-2.962	0	30	DAAC	
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CN	263617806	PSFLJKJWZHEYMD-YRMXFSIDSA-N	308.287	-3.905	0	30	DAAC	
CC(=O)N[C@H]1[C@H](OC[C@H](N)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	33902830	REDMNGDGDYFZRE-YRMXFSIDSA-N	308.287	-3.641	0	30	DAAC	in-vitro
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)O	95635820	BASJVTDRMPIZAS-PVFLNQBWSA-N	301.273	-3.251	0	30	DAAC	in-vitro
COC(=O)C1=C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	44154871	SPILYXOSOLBQAQ-CNYIRLTGSA-N	305.283	-2.978	0	30	DAAC	in-vitro
CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)CO[C@]34C(=O)[C@@H]3O[C@@H]2[C@]41C	504710227	UCDWPAUZLGOSOX-GOCOQMAGSA-N	310.302	-1.215	0	30	DAAC	
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O	2560957	PMGDADKJMCOXHX-BQBZGAKWSA-N	302.335	-2.588	0	30	DAAC	endogenous,in-man
CC(=O)NCC(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)NCC(=O)O	5431340	GLPFVICFSGSZMF-BDAKNGLRSA-N	311.298	-2.321	0	30	DAAC	
COC(OC)[C@@H]1OC[C@H](n2cnc3c(O)nc(N)nc32)[C@H]1O	585139013	UCSCTJOMDBKVFA-UIISKDMLSA-N	311.298	-0.966	0	30	DAAC	
N=C(CNC=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4096483	PMCOGCVKOAOZQM-XVFCMESISA-N	313.203	-3.145	0	30	DAAC	endogenous,in-man
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@]1(O)C(N)=O	299803245	CTBHGAOUGPZNHT-MWGHHZFTSA-N	319.266	-2.014	0	30	DAAC	
Nc1nc(Cl)c2ncn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	139286932	FGGKWXMMSLRKEB-BDXYJKHTSA-N	317.689	-2.071	0	30	DAAC	
C[C@@H]([C@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	19369218	VTZUAJRPOHNJEY-YUMQZZPRSA-N	320.298	-1.294	0	30	DAAC	
C[C@H]([C@@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	19369216	VTZUAJRPOHNJEY-HTQZYQBOSA-N	320.298	-1.294	0	30	DAAC	
N=C1NC(=O)CN1CCNCCNCCN1CC(=O)N=C1N	22590257	IZEOSXUWGIMWDU-UHFFFAOYSA-N	310.362	-3.311	0	30	DAAC	
C[C@H](N)C(=O)N[C@@H]1[C@H](C)OC(=O)C2=C(O)C[C@H](O)[C@H](O)[C@H]21	257515197	PQVQBAAWCOTEBG-GJWKQOEASA-N	300.311	-1.683	0	30	DAAC	
C[C@H](N)C(=O)N[C@@H]1[C@H](C)OC(=O)C2=C(O)C[C@H](O)[C@@H](O)[C@H]21	257515199	PQVQBAAWCOTEBG-YTZCLNRDSA-N	300.311	-1.683	0	30	DAAC	
CC[C@H](CO)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	5115096	RAJOZBBPJBDOMX-MRVPVSSYSA-N	309.326	-1.679	0	30	DAAC	
C[C@H](O)C(=O)OCC(COC(=O)[C@H](C)O)OC(=O)[C@@H](C)O	6020220	QFZKSWMAYXNSEJ-BIIVOSGPSA-N	308.283	-1.873	0	30	DAAC	
CC(=O)N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	4097100	BRGMHAYQAZFZDJ-PVFLNQBWSA-N	301.188	-2.961	0	30	DAAC	endogenous,in-man
NC(=O)OCC(CNC(=O)O)(CNC(=O)O)COC(N)=O	96328528	DNODAMSDDSNGRN-UHFFFAOYSA-N	308.247	-1.301	0	30	DAAC	
CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	13536724	NJRVVFURCKKXOD-AGNBLMTLSA-N	323.298	-3.218	0	30	DAAC	in-vitro
O=C(O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O	230833926	WVZNYUWSKCVCLO-UHFFFAOYSA-N	314.294	-1.465	0	30	DAAC	
COC(=O)/C=C/c1cn([C@@H]2OC[C@H](CO)[C@H]2O)c(O)nc1=O	253500182	HYYGRKBNRJFJAJ-NCFFOXTKSA-N	312.278	-1.367	0	30	DAAC	
O=P(O)(O)C(C[C@H](O)P(=O)(O)O)P(=O)(O)O	33986316	GCDCNBJTVDTVPQ-UWTATZPHSA-N	300.033	-1.446	0	30	DAAC	
Nc1ncnc2c1c(C(=O)O)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49109409	WZXVKMQZIUJYSL-IOSLPCCCSA-N	310.266	-1.677	0	30	DAAC	
COC(OC)[C@@H]1O[C@@H](CO)[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H]1O	96331788	LQORNWXDTZHUCA-AXTSPUMRSA-N	316.310	-1.874	0	30	DAAC	
CN(C(P(=O)(O)O)P(=O)(O)O)[C@@H](CC(=O)O)C(=O)O	38647849	VMSJBJKSLZOBJT-VKHMYHEASA-N	321.115	-1.515	0	30	DAAC	
Cn1c(=O)c2c(ncn2C[C@H](O)CN2CCCC2)n(C)c1=O	164082	RYLZSSCIDKBMID-SNVBAGLBSA-N	307.354	-1.110	0	30	DAAC	
COC(=O)/C=C/c1cn([C@@H]2OC[C@H](CO)[C@@H]2O)c(=O)[nH]c1=O	136666	HYYGRKBNRJFJAJ-OHBSSYNKSA-N	312.278	-1.779	0	30	DAAC	
OC[C@H]1O[C@@H](Oc2cccc3c2OCO3)[C@H](O)[C@@H](O)[C@@H]1O	407985943	UAWKWAYVZIKLGL-BZNQNGANSA-N	300.263	-1.406	0	30	DAAC	
O=C(O)[C@H](CCO)[C@](O)(C(=O)O)C(CCO)(CCO)C(=O)O	59686912	RDOLLRBPIOXHQI-MADCSZMMSA-N	324.282	-2.279	0	30	DAAC	
COC(=O)/C=C/c1cn([C@@H]2OC[C@@H](CO)[C@@H]2O)c(=O)[nH]c1=O	4322028	HYYGRKBNRJFJAJ-CEJYYNEASA-N	312.278	-1.779	0	30	DAAC	
Cc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)c(=O)ccn1C	106046389	VOJFZOAEFOZFIL-LBGLZDBRSA-N	315.278	-2.035	0	30	DAAC	
C=CC(=O)NCOCC(CO)(CO)COCNC(=O)C=C	44712550	QFNMALAPRQGEBL-UHFFFAOYSA-N	302.327	-1.490	0	30	DAAC	
CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(=O)[nH]c(=O)c21	38476642	ZWRGMXWESDHQBQ-KQYNXXCUSA-N	300.271	-3.284	0	30	DAAC	
NC[C@@H]1C[C@H](O)[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)O1	196601021	NOBINJIDZDKGAE-GVYSDAGYSA-N	306.363	-4.086	0	30	DAAC	
CC(=O)N[C@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	4096362	FZLJPEPAYPUMMR-PVFLNQBWSA-N	301.188	-2.961	0	30	DAAC	endogenous,in-man
NCCCC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	141972411	YWBDHWNCZICEAK-LOLPMWEVSA-N	324.330	-3.879	0	30	DAAC	
C#CCO[C@H]1[C@@H](n2cnc3c(N)ncnc32)O[C@@H](CO)[C@H]1O	140655419	ROHGEAZREAFNTO-YTDXRRJTSA-N	305.294	-1.323	0	30	DAAC	in-vitro
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Br	11616531	WOVKYSAHUYNSMH-XVMARJQXSA-N	307.100	-1.060	0	30	DAAC	biogenic
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CN	33977700	PSFLJKJWZHEYMD-PFQGKNLYSA-N	308.287	-3.905	0	30	DAAC	
C[C@H](O)C(=O)OC[C@@H](COC(=O)[C@@H](C)O)OC(=O)[C@@H](C)O	256314464	QFZKSWMAYXNSEJ-BZNPZCIMSA-N	308.283	-1.873	0	30	DAAC	
CS(=O)(=O)CCOCCOCCOCCS(=O)(=O)O	2379179	BKYPMYMQLICMFN-UHFFFAOYSA-N	320.385	-1.031	0	30	DAAC	
CN(C)c1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	519310	ASFQZUKBYFITHP-RYVZHVEOSA-N	310.314	-1.914	0	30	DAAC	
CC[C@H](CNCCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C	4336893	PFCKVALBOLBBTQ-SECBINFHSA-N	324.385	-1.257	0	30	DAAC	
NC(=O)c1c(N)ncn1[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O	105428347	HEVHEMVALSPJPT-UUOKFMHZSA-N	320.198	-1.662	0	30	DAAC	
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)COP(=O)(O)O	3870275	YAHZABJORDUQGO-WUJLRWPWSA-N	310.088	-2.504	0	30	DAAC	in-vitro,metabolite
COC(=O)/C=C/c1cn([C@@H]2OC[C@@H](CO)[C@H]2O)c(=O)[nH]c1=O	1045412	HYYGRKBNRJFJAJ-OXVDPHBLSA-N	312.278	-1.779	0	30	DAAC	
COC(OC)C(CO)(CO)CC(CO)(CO)C(OC)OC	5997589	JBUSMVXKDCJQPS-UHFFFAOYSA-N	312.359	-1.444	0	30	DAAC	
COCCO[C@H]1[C@@H](n2ccc(N)nc2=O)O[C@@H](CO)[C@H]1O	65743245	YKOGMMXZKKVMBT-IANFPDNMSA-N	301.299	-1.892	0	30	DAAC	
COC(=O)[C@H]([C@H](C(=O)OC)N1CCOCC1)N1CCOCC1	20458190	DMSZXQRJAHRUGU-TXEJJXNPSA-N	316.354	-1.266	0	30	DAAC	
N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O	3647539	DSPQRJXOIXHOHK-WDSKDSINSA-N	319.270	-2.661	0	30	DAAC	biogenic
C[C@H](NC(=O)[C@@](C)(N)NC(=O)CCC[P@@H](=O)CO)C(=O)O	144201357	WVMOUNHZCMWRGY-CPCISQLKSA-N	323.286	-1.344	0	30	DAAC	
C[C@H](N)C(=O)N[C@@H]1[C@H](C)OC(=O)C2=C(O)C[C@H](O)[C@@H](O)[C@@H]21	881	PQVQBAAWCOTEBG-VKXRHAGPSA-N	300.311	-1.683	0	30	DAAC	biogenic
COCCO[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1ccc(N)nc1=O	256836754	YKOGMMXZKKVMBT-AYHFEMFVSA-N	301.299	-1.892	0	30	DAAC	
C[C@@H](O)CNCCNCCNCCNCCNC[C@@H](C)O	19372327	JALHBXZSNVJTLT-ZIAGYGMSSA-N	305.467	-2.304	0	30	DAAC	
CCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4546461	VHYYJWLKCODCNM-OIMNJJJWSA-N	307.387	-1.149	0	30	DAAC	
N[C@@H](C[S@@](=O)CC[S@@](=O)C[C@H](N)C(=O)O)C(=O)O	39953880	WBINHFGITSZGEC-BUXSVDEMSA-N	300.358	-2.692	0	30	DAAC	
C[C@H](NC=O)C(=O)OC(=O)CCC(=O)OC(=O)[C@H](C)NC=O	141593317	ANVMHYAOVDRNIM-YUMQZZPRSA-N	316.266	-1.825	0	30	DAAC	
COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@H](C)N	2560931	TXIFFADLHRATRU-BQBZGAKWSA-N	304.307	-1.923	0	30	DAAC	
Nc1nc(OCCO)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1	6119270	ITCDOLZXZOEIBY-XLPZGREQSA-N	311.298	-1.580	0	30	DAAC	in-vitro
O=C(O)C[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	141930372	JWOYEQRGXLRBSO-QNAHVNPOSA-N	311.243	-4.534	0	30	DAAC	
O=P(O)(O)C(C[C@@H](O)P(=O)(O)O)P(=O)(O)O	33986315	GCDCNBJTVDTVPQ-REOHCLBHSA-N	300.033	-1.446	0	30	DAAC	
C[C@H](O)C(=O)OC[C@@H](COC(=O)[C@@H](C)O)OC(=O)[C@H](C)O	256314467	QFZKSWMAYXNSEJ-KZVJFYERSA-N	308.283	-1.873	0	30	DAAC	
O=c1nc(NC2CC2)c(F)cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	299803351	KSCBNYIZNXAZPO-KBIXCLLPSA-N	301.274	-1.432	0	30	DAAC	
C[C@H](N)C(=O)N[C@@H]1[C@H](C)OC(=O)C2=C(O)C[C@H](O)[C@H](O)[C@@H]21	257515198	PQVQBAAWCOTEBG-VTRDGMRRSA-N	300.311	-1.683	0	30	DAAC	
CC[C@@H](CNCCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C	4336892	PFCKVALBOLBBTQ-VIFPVBQESA-N	324.385	-1.257	0	30	DAAC	
N=C(N)NCCNCCNCCNCCNCCNC(=N)N	38635642	ONMXUBILDWRGKE-UHFFFAOYSA-N	316.458	-3.689	0	30	DAAC	
Nc1ccn([C@@H]2O[C@H](NOP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	31439350	BQAIGNPMSFSACN-BNHYGAARSA-N	324.186	-2.984	0	30	DAAC	
O=C(O)C[C@H](NC(P(=O)(O)O)P(=O)(O)O)C(=O)O	44710185	SHEYGLXRBDREIE-REOHCLBHSA-N	307.088	-1.857	0	30	DAAC	
CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	4096361	FZLJPEPAYPUMMR-FMDGEEDCSA-N	301.188	-2.961	0	30	DAAC	endogenous,in-man
N=C(CNC=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	12495791	PMCOGCVKOAOZQM-CCXZUQQUSA-N	313.203	-3.145	0	30	DAAC	endogenous,in-man
O=C(O)[C@@H](CCO)[C@@](O)(C(=O)O)C(CCO)(CCO)C(=O)O	59686907	RDOLLRBPIOXHQI-JMCQJSRRSA-N	324.282	-2.279	0	30	DAAC	
O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O	3870277	YAHZABJORDUQGO-NQXXGFSBSA-N	310.088	-2.504	0	30	DAAC	in-vitro,metabolite
CC[C@@H](CO)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	5114994	RAJOZBBPJBDOMX-QMMMGPOBSA-N	309.326	-1.679	0	30	DAAC	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1Br	36532649	WOVKYSAHUYNSMH-QYNIQEEDSA-N	307.100	-1.060	0	30	DAAC	
Cc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)c(=O)ccn1C	575232740	VOJFZOAEFOZFIL-GYZMQCDPSA-N	315.278	-2.035	0	30	DAAC	
OC[C@H]1O[C@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	96330919	LTYZUJSCZCPGHH-QUYVBRFLSA-N	324.282	-4.352	0	30	DAAC	in-vitro
O=S(=O)(CS(=O)(=O)N1CCOCC1)N1CCOCC1	1049009	QEWAITFGHFQJMB-UHFFFAOYSA-N	314.385	-1.732	0	30	DAAC	
S=C1NCCN1CN1CCN(CN2CCNC2=S)CC1	33650077	TZPIFQGYUOKWNB-UHFFFAOYSA-N	314.484	-1.101	0	30	DAAC	
Cn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	4770644	HPKQEMIXSLRGJU-UUOKFMHZSA-N	313.270	-3.383	0	30	DAAC	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)O	96341639	BASJVTDRMPIZAS-FMDGEEDCSA-N	301.273	-3.251	0	30	DAAC	
C[C@H](O)CNCCNCCNCCNCCNC[C@H](C)O	19360820	JALHBXZSNVJTLT-KBPBESRZSA-N	305.467	-2.304	0	30	DAAC	
Cn1c(N)nc2c(ncc(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	44169862	RJCSBEHKYSZPAX-SHYZEUOFSA-N	309.282	-2.287	0	30	DAAC	in-vitro
O=C(CN(CC(=O)NCCO)CC(=O)NCCO)NCCO	5113605	BCHUJYSTAWRRKO-UHFFFAOYSA-N	320.346	-4.386	0	30	DAAC	
Nc1nc2c(nc(Cl)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	38580968	IMJGYHICYATNGZ-VPENINKCSA-N	301.690	-1.004	0	30	DAAC	in-vitro
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@H]1O	223621740	JWMBOBQNPBCYER-SLZPPOFXSA-N	324.282	-4.352	0	30	DAAC	
C[C@H](O)CNCCNCCNCCNCCNC[C@@H](C)O	19366456	JALHBXZSNVJTLT-OKILXGFUSA-N	305.467	-2.304	0	30	DAAC	
O=S(=O)(O)c1ncc(S(=O)(=O)O)c(S(=O)(=O)O)n1	113395423	FGMNXIKWGTXREE-UHFFFAOYSA-N	320.282	-1.783	0	30	DAAC	
Cn1c(NC(=O)[C@@H]2CCC(=O)N2)ccc1C(=O)NCCC(N)=O	32229477	FDHAAIUJKXQGHW-QMMMGPOBSA-N	321.337	-1.153	0	30	DAAC	
Cn1c(NC(=O)[C@H]2CCC(=O)N2)ccc1C(=O)NCCC(N)=O	32229479	FDHAAIUJKXQGHW-MRVPVSSYSA-N	321.337	-1.153	0	30	DAAC	
Nc1nc(OCCO)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1	65742886	ITCDOLZXZOEIBY-BWZBUEFSSA-N	311.298	-1.580	0	30	DAAC	in-vitro
O=S(=O)(O)c1nc(S(=O)(=O)O)nc(S(=O)(=O)O)n1	38642636	FFNXJNJCOZGLBM-UHFFFAOYSA-N	321.270	-2.388	0	30	DAAC	
Cc1c(O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(=O)ccn1C	44020128	VOJFZOAEFOZFIL-DWEMFHLSSA-N	315.278	-2.035	0	30	DAAC	
COC(=O)[C@H]([C@@H](C(=O)OC)N1CCOCC1)N1CCOCC1	20458193	DMSZXQRJAHRUGU-RYUDHWBXSA-N	316.354	-1.266	0	30	DAAC	
CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)CO[C@]34C(=O)[C@@H]3O[C@H]2[C@]41C	504710226	UCDWPAUZLGOSOX-BMQWVRESSA-N	310.302	-1.215	0	30	DAAC	
Nc1nc(Cl)c2ncn(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	78977613	FGGKWXMMSLRKEB-UUOKFMHZSA-N	317.689	-2.071	0	30	DAAC	
O=C1CN(CCNCCNCCN2CC(=O)NC2=O)C(=O)N1	22590263	JWOVHUWSLSYMHT-UHFFFAOYSA-N	312.330	-2.731	0	30	DAAC	
COC(=O)[C@@H]([C@H](C(=O)OC)N1CCOCC1)N1CCOCC1	20458188	DMSZXQRJAHRUGU-VXGBXAGGSA-N	316.354	-1.266	0	30	DAAC	
COC(=O)c1ccc(S(=O)(=O)N(CCO)CCO)n1C	119782	ZDVUYAUXUNOUJT-UHFFFAOYSA-N	306.340	-1.213	0	30	DAAC	
CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)[C@@H]1O[C@H]1C(N)=O)C(=O)O	96346856	HCGFOSJNUODEOH-RULNZFCNSA-N	316.314	-3.092	0	30	DAAC	in-vitro
Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc(=O)n1C1CC1	3807916	WHBIVTCTMMRQMU-WOUKDFQISA-N	323.309	-1.878	0	30	DAAC	
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@H]1O	95635541	JWMBOBQNPBCYER-TWZFJHAESA-N	324.282	-4.352	0	30	DAAC	in-vitro
Cn1c(=O)c2c(N3CCOCC3)cc(=O)n(C)c2n(C)c1=O	87421	PQOXBULTHLPXIY-UHFFFAOYSA-N	306.322	-1.228	0	30	DAAC	
O=C(O)CCCN[C@H](C(=O)O)[C@H](O)CN1CC[C@H]1C(=O)O	105430653	WLLINEYHMTWOHL-XKSSXDPKSA-N	304.299	-1.586	0	30	DAAC	
O=C(O)[C@@H](CCO)[C@](O)(C(=O)O)C(CCO)(CCO)C(=O)O	59686915	RDOLLRBPIOXHQI-KRTXAFLBSA-N	324.282	-2.279	0	30	DAAC	
COC(=O)[C@@]1(OC)C[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O1	22063308	KJQADXROFHHYNJ-JAGXHNFQSA-N	316.199	-1.878	0	30	DAAC	in-vitro
CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	143890811	VMHCBARXJWMNTB-WOUKDFQISA-N	309.282	-1.409	0	30	DAAC	
CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)CO[C@]34C(=O)[C@@H]3O[C@H]2[C@@]41C	504710229	UCDWPAUZLGOSOX-NLCBQYBOSA-N	310.302	-1.215	0	30	DAAC	
O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	33864937	FAWQJBLSWXIJLA-VPCXQMTMSA-N	302.239	-3.225	0	30	DAAC	in-vitro
Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)O)C[C@H]2O)c(=O)n1	141667004	HUKMCHOXXHABCA-SHYZEUOFSA-N	307.284	-1.707	0	30	DAAC	
COC(=O)[C@]1(OC)C[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O1	95921578	KJQADXROFHHYNJ-JAKMQLQISA-N	316.199	-1.878	0	30	DAAC	in-vitro
O=C(O)[C@H](CCO)[C@@](O)(C(=O)O)C(CCO)(CCO)C(=O)O	59686904	RDOLLRBPIOXHQI-JVXZTZIISA-N	324.282	-2.279	0	30	DAAC	
CC(=O)NCC(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)NCC(=O)O	5431342	GLPFVICFSGSZMF-IUCAKERBSA-N	311.298	-2.321	0	30	DAAC	
C[C@@H]([C@@H](C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	31622503	VTZUAJRPOHNJEY-OCAPTIKFSA-N	320.298	-1.294	0	30	DAAC	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O	30160238	WHCJUIFHMJFEFZ-YQXRAVKXSA-N	301.273	-3.251	0	30	DAAC	in-vivo
CC(=O)N[C@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	4097101	BRGMHAYQAZFZDJ-FMDGEEDCSA-N	301.188	-2.961	0	30	DAAC	endogenous,in-man
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	104797270	CCAKQXWHJIKAST-UHFFFAOYSA-N	300.052	-2.046	0	30	DAAC	
OC[C@H]1O[C@@](CO)(O[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	72099258	DRYHSZUFKNRFCT-ROIIQKICSA-N	312.271	-4.757	0	30	DAAC	
N[C@@H](CCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	38656586	FBVIZNUUKKOZQB-LOLPMWEVSA-N	324.330	-3.879	0	30	DAAC	
C[C@H](O)C(=O)OCC(COC(=O)[C@H](C)O)OC(=O)[C@H](C)O	212678037	QFZKSWMAYXNSEJ-FXQIFTODSA-N	308.283	-1.873	0	30	DAAC	
C[C@H](C(=O)O)N(CCN(CC(=O)O)[C@H](C)C(=O)O)CC(=O)O	22028291	JZRBXYOUQYUMOB-HTQZYQBOSA-N	320.298	-1.294	0	30	DAAC	
CC(N(CC(=O)O)CC(=O)O)(P(=O)(O)O)P(=O)(O)O	31361561	PJXKZTFOBRSZOY-UHFFFAOYSA-N	321.115	-1.513	0	30	DAAC	
CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)CO[C@]34C(=O)[C@@H]3O[C@@H]2[C@@]41C	504710228	UCDWPAUZLGOSOX-HMASEUCCSA-N	310.302	-1.215	0	30	DAAC	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1Br	4336854	WOVKYSAHUYNSMH-FSDSQADBSA-N	307.100	-1.060	0	30	DAAC	in-vitro
N[C@@H](C[S@](=O)CC[S@@](=O)C[C@H](N)C(=O)O)C(=O)O	197233597	WBINHFGITSZGEC-HIXDYERKSA-N	300.358	-2.692	0	30	DAAC	
Cn1c(=O)c2c(ncn2CCCS(=O)(=O)O)n(C)c1=O	5836956	RSTSVFVCHWLPHQ-UHFFFAOYSA-N	302.312	-1.288	0	30	DAAC	
Cn1c(=O)c2c(ncn2C[C@@H](O)CN2CCCC2)n(C)c1=O	164087	RYLZSSCIDKBMID-JTQLQIEISA-N	307.354	-1.110	0	30	DAAC	
C[C@@H](C(=O)O)N(CCN(CC(=O)O)[C@@H](C)C(=O)O)CC(=O)O	22576800	JZRBXYOUQYUMOB-YUMQZZPRSA-N	320.298	-1.294	0	30	DAAC	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O	13513371	WHCJUIFHMJFEFZ-UIAUGNHASA-N	301.273	-3.251	0	30	DAAC	endogenous,in-man
N[C@@H](C[S@](=O)CC[S@@](=O)C[C@H](N)C(=O)O)C(=O)O	39953879	WBINHFGITSZGEC-DDKKBZFCSA-N	300.358	-2.692	0	30	DAAC	
C[C@@H](C(=O)O)N(CCN(CC(=O)O)[C@H](C)C(=O)O)CC(=O)O	22576805	JZRBXYOUQYUMOB-OCAPTIKFSA-N	320.298	-1.294	0	30	DAAC