smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=[N+]([O-])C(CO)(CO)/[N+]([O-])=N/S(=O)(=O)c1ccccc1	19322725	HUGCMPMFUGIUNQ-KHPPLWFESA-N	305.268	-0.705	10	50	DBCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O	2389524	SWGKAHCIOQPKFW-JTNORFRNSA-N	312.230	-0.447	10	50	DBCA	endogenous,in-man
CN1C(=O)C(=CNCCCN2CCOCC2)C(=O)N(C)C1=O	19707692	OLIRBRQBTUBRQL-UHFFFAOYSA-N	310.354	-0.767	10	50	DBCA	
COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OCC(=O)O	2978254	SXEUZGZXFWEUPE-UHFFFAOYSA-N	320.257	-0.092	10	50	DBCA	
Cn1c(=O)c2[nH]c(N=NN3CCC[C@H]3C(=O)O)nc2n(C)c1=O	252678640	GSEIXUXUCLUYKD-LURJTMIESA-N	321.297	-0.492	10	50	DBCA	biogenic
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](O)C(=O)O	14720642	SWGKAHCIOQPKFW-BOCAPUTCSA-N	312.230	-0.447	10	50	DBCA	biogenic,in-vitro
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCO	2965541	HZTSFNJHMOIJGN-UHFFFAOYSA-N	306.274	-0.184	10	50	DBCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@H](O)C(=O)O	14720637	SWGKAHCIOQPKFW-OVXAFGJRSA-N	312.230	-0.447	10	50	DBCA	biogenic
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)O	5023019	VITYQFLQXINAEE-UHFFFAOYSA-N	320.257	-0.092	10	50	DBCA	
CN1C(=O)C(=CNCCCN2CCCC2=O)C(=O)N(C)C1=O	19832098	XFGBNRRLXNEDOW-UHFFFAOYSA-N	308.338	-0.477	10	50	DBCA	
CC1(C)OC(=O)C(=CN[C@@H](CCC(=O)O)C(=O)O)C(=O)O1	100566544	XZKCNVBIJFSINY-ZETCQYMHSA-N	301.251	-0.386	10	50	DBCA	
COC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1	2954234	DRJZANBOOKKVTE-UHFFFAOYSA-N	304.258	-0.012	10	50	DBCA	
NC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1	114636	LERBSTKHDLUSPN-UHFFFAOYSA-N	305.315	-0.535	10	50	DBCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(N)=O	2833426	LKYVYADVJAYMGR-UHFFFAOYSA-N	319.273	-0.691	10	50	DBCA	
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCO	2745075	XGRYJZDLJLNFAC-UHFFFAOYSA-N	322.342	-0.019	10	50	DBCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](O)C(=O)O	14720640	SWGKAHCIOQPKFW-LOMYTOQZSA-N	312.230	-0.447	10	50	DBCA	biogenic,in-vitro
CC1(C)OC(=O)C(=CN[C@H](CCC(=O)O)C(=O)O)C(=O)O1	100566547	XZKCNVBIJFSINY-SSDOTTSWSA-N	301.251	-0.386	10	50	DBCA	
CC1=CC(O)=C2N(CC(=O)N=[N+]=Cc3ccco3)NC=[N+]2N1	334157291	CLJOQTJCMHSGRI-UHFFFAOYSA-P	302.294	-0.104	10	50	DBCA	
Cn1c(=O)n(C)c2cc(C=C3C(=O)NC(=S)NC3=O)ccc21	207727	IEMMGOSTRULSHH-UHFFFAOYSA-N	316.342	-0.209	10	50	DBCA	
O=C(NCc1ccc(N2CCNCC2)c(F)c1)[C@H]1C[C@H](O)CN1	361735343	VLVGQNXIWOSHQW-GXTWGEPZSA-N	322.384	-0.426	10	50	DBCA