smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=S(=O)(CCO)OCCCCOS(=O)(=O)CCO	100532263	ZYHQYSIVGCZMNM-UHFFFAOYSA-N	306.358	-1.556	30	30	DAEC	
N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(O)c1	6092473	KCVXNPDAHDGXFD-GMDXDWKASA-N	311.290	-1.227	30	30	DAEC	biogenic,in-vitro
NC(N)=N[C@H](C[C@H](S)[C@](S)(N=C(N)N)C(=O)O)C(=O)O	263584310	PPDNHWZAFOLSCN-YJAKVNFISA-N	324.388	-2.614	30	30	DAEC	
NC(N)=N[C@H](C[C@H](S)[C@@](S)(N=C(N)N)C(=O)O)C(=O)O	263584307	PPDNHWZAFOLSCN-CIUKIMSHSA-N	324.388	-2.614	30	30	DAEC	
C=CCOC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1n1cc(C)c(=O)[nH]c1=O	223508490	JHLJTLRXJITMES-DDHJBXDOSA-N	312.322	-1.291	30	30	DAEC	
NC(N)=N[C@H](C[C@@H](S)[C@](S)(N=C(N)N)C(=O)O)C(=O)O	263584309	PPDNHWZAFOLSCN-LROLMRGISA-N	324.388	-2.614	30	30	DAEC	
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)C(=O)O	4096455	HKBNQXMLSMKLJV-BQBZGAKWSA-N	321.355	-1.816	30	30	DAEC	endogenous,in-man
NC(N)=N[C@H](C[C@@H](S)[C@@](S)(N=C(N)N)C(=O)O)C(=O)O	263584308	PPDNHWZAFOLSCN-HJUPPGIQSA-N	324.388	-2.614	30	30	DAEC	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	5167283	QDSLHWJDSQGPEE-LXGUWJNJSA-N	301.188	-3.118	30	30	DAEC	in-vitro
N/C(CNC=O)=N/[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	3869339	PMCOGCVKOAOZQM-YDKYIBAVSA-N	313.203	-3.354	30	30	DAEC	endogenous,in-man
O=C[C@H](NC(=O)CBr)[C@@H](O)[C@H](O)[C@H](O)CO	5132029	OFCLIDPLXVQJAP-LRSZDJBLSA-N	300.105	-2.860	30	30	DAEC	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)O	4533952	NHZWETQZLORZIR-LXGUWJNJSA-N	301.273	-3.408	30	30	DAEC	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)CO	12494346	RKFMAQNDSSSRTH-OSMVPFSASA-N	301.273	-3.408	30	30	DAEC	
N/C(CNC=O)=N\[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O	140288678	PMCOGCVKOAOZQM-PXBUCIJWSA-N	313.203	-3.354	30	30	DAEC	endogenous,in-vitro
CN(C)/C=N/c1nc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]1	100256646	LHTQJADUUNTQJI-AATPPXHGSA-N	322.325	-1.018	30	30	DAEC	
C=CCOc1nc2c(=O)[nH]c(N)nc2n1[C@H]1C[C@H](O)[C@@H](CO)O1	43771659	RBFXRZUPCNYELX-XLPZGREQSA-N	323.309	-1.093	30	30	DAEC	
N#C/C(C(N)=O)=c1\[nH]c(=C2C(=O)NC(=O)NC2=O)c2ccccc12	34648933	WNBHIVMDEIIICY-CSKARUKUSA-N	323.268	-2.156	30	30	DAEC	
C#CCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	44170742	ROHGEAZREAFNTO-QYVSTXNMSA-N	305.294	-1.323	30	30	DAEC	in-vitro
C/C(=N\N=C(/C)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO	96334240	NUQLILQLIKDLII-VSJSNWCTSA-N	324.330	-4.027	30	30	DAEC	
NC(N)=NC(=O)c1nc(I)c(N)nc1N	60057279	FKXYVYMLZGVJIM-UHFFFAOYSA-N	321.082	-1.341	30	30	DAEC	
OC/C(=N\Nc1nncc2ccccc12)[C@@H](O)[C@H](O)[C@H](O)CO	35636258	JTXLYEKQSQUJTI-MXDJLZDASA-N	322.321	-1.535	30	30	DAEC	in-vitro
N[C@@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	102278031	JEYXXVGCDYHLSB-OXGAQCCNSA-N	309.271	-3.636	30	30	DAEC	
COC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(C)=O)[C@H](O)[C@H](O)CO	95756222	FACAFEMSHRDPOQ-RMJBVJBCSA-N	307.299	-2.649	30	30	DAEC	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)O	3650191	NHZWETQZLORZIR-OSMVPFSASA-N	301.273	-3.408	30	30	DAEC	endogenous,in-man