smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1=C(C)C[C@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)O)C(=O)[C@H]2C1	69790	MQXORJFACIBWPO-OWCLPIDISA-N	327.380	2.414	10	30	EECC	
COc1c(-c2ccc(O)c(O)c2)oc2c3c(cc(O)c2c1=O)OCO3	14437098	NOZQEJFGIXKUPM-UHFFFAOYSA-N	344.275	2.314	10	30	EECC	endogenous,in-man
CC1=C(C)C[C@@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)O)C(=O)[C@H]2C1	101086263	MQXORJFACIBWPO-HRCADAONSA-N	327.380	2.414	10	30	EECC	
NS(=O)(=O)c1ccc2c(c1)/C(=C/c1c[nH]c3ccccc13)C(=O)N2	13538921	AFTGOSQNWXOYGE-AUWJEWJLSA-N	339.376	2.308	10	30	EECC	in-vitro
CC(=O)Oc1cc(OC(C)=O)c2c(c1O)C(=O)c1ccccc1C2=O	4375890	MLMDKFYYLSIXKT-UHFFFAOYSA-N	340.287	2.018	10	30	EECC	
COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1O	14437279	VZNIMRVJHRTTKA-UHFFFAOYSA-N	346.291	2.300	10	30	EECC	biogenic
COc1ccccc1N1CCN(CC(=O)c2ccc(O)c(O)c2)CC1	38611254	MPHPDMUOEKCXGX-UHFFFAOYSA-N	342.395	2.111	10	30	EECC	
COc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O	4667578	VFFWENDDWFNSFL-UHFFFAOYSA-N	328.320	2.496	10	30	EECC	biogenic
Cc1ccccc1OS(=O)(=O)[C@H]1C(=O)CC(=[N+]=[N-])c2ccccc21	38635605	ZHPMRCHJFYQJRH-QGZVFWFLSA-N	342.376	2.437	10	30	EECC	
COC(=O)C1=C(C)NC(=O)C1=CNc1ccc(OC(F)(F)F)cc1	2265270101	UNEBBDUAJDURDZ-UHFFFAOYSA-N	342.273	2.458	10	30	EECC	
Cc1c(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O)c(=O)c2c1O	14437975	NGIJRTSLNOZYHQ-UHFFFAOYSA-N	332.264	2.002	10	30	EECC	biogenic
COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1OC	14727248	WYKWHSPRHPZRCR-UHFFFAOYSA-N	346.291	2.300	10	30	EECC	biogenic,in-vitro
CC(=O)N1CCC(C2=NNC(=O)[C@@H]2/N=N/c2ccc(F)cc2F)CC1	100238924	LHMJRAAQHHRNBB-RLBWVDARSA-N	349.341	2.161	10	30	EECC	
[N-]=[N+]=C(S(=O)(=O)C1CCCCC1)S(=O)(=O)C1CCCCC1	34620665	GLGXSTXZLFQYKJ-UHFFFAOYSA-N	334.463	2.067	10	30	EECC	
CC1=C(C)C[C@@H]2C(=O)N([C@@H](Cc3ccccc3)C(=O)O)C(=O)[C@H]2C1	4371671	MQXORJFACIBWPO-JYJNAYRXSA-N	327.380	2.414	10	30	EECC	
Oc1cccc(N=c2nc(Cl)[nH]c(=Nc3ccccc3O)[nH]2)c1	575449133	CEMYBSCSOAKTDU-UHFFFAOYSA-N	329.747	2.267	10	30	EECC	
CC1=C(C)C[C@H]2C(=O)N([C@@H](Cc3ccccc3)C(=O)O)C(=O)[C@H]2C1	12367879	MQXORJFACIBWPO-XHSDSOJGSA-N	327.380	2.414	10	30	EECC	
CN1/C(=C2\SC(=S)N(CC(=O)O)C2=O)Sc2ccccc21	16916997	RPTCCZCUFYQVQQ-ZRDIBKRKSA-N	338.435	2.343	10	30	EECC	
O=C1OC[C@H](Cc2ccc(O)c(O)c2)[C@H]1Cc1ccc(O)c(O)c1	3589221	NXJDDTDNGCHIGR-QWHCGFSZSA-N	330.336	2.083	10	30	EECC	biogenic,in-vitro
Nc1ccc(O)c2c1C(=O)c1c(N)c(Cl)c(Cl)c(N)c1C2=O	5420579	PRRRMBDHOGEKOZ-UHFFFAOYSA-N	338.150	2.221	10	30	EECC	
COCCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	5319030	DCFOEKQHOISDOS-UHFFFAOYSA-N	327.336	2.322	10	30	EECC	
O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1Cc1ccccc1	2148173	BWWWUZKGLCOHLC-UHFFFAOYSA-N	335.370	2.136	10	30	EECC	
Nc1ccc(-n2nc3cc(S(=O)(=O)O)c4ccccc4c3n2)cc1	141709999	GXAXDSUWAMGLSF-UHFFFAOYSA-N	340.364	2.403	10	30	EECC	
COc1ccc(C(=O)CC2(O)C(=O)c3ccccc3C2=O)cc1OC	3643442	JHBFGEOIOJLSIR-UHFFFAOYSA-N	340.331	2.087	10	30	EECC	
CC1(C)OC(=O)C(=CNNc2ccc(C(F)(F)F)cc2)C(=O)O1	142495	PHBYEPGTVFYUJU-UHFFFAOYSA-N	330.262	2.342	10	30	EECC	
CC(=O)N(C(C)=O)N1C(=O)C(=Cc2cccc(F)c2)SC1=S	2265272009	CNHILOQQQWBQSW-UHFFFAOYSA-N	338.385	2.337	10	30	EECC	
CCOCCNc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	34224897	OODGLDFRSOEBDW-UHFFFAOYSA-N	327.336	2.322	10	30	EECC	
Cc1ccccc1OS(=O)(=O)[C@@H]1C(=O)CC(=[N+]=[N-])c2ccccc21	103833139	ZHPMRCHJFYQJRH-KRWDZBQOSA-N	342.376	2.437	10	30	EECC	
CC(=O)N1CCC(C2=NNC(=O)[C@H]2/N=N/c2ccc(F)cc2F)CC1	100238925	LHMJRAAQHHRNBB-APFMSCDFSA-N	349.341	2.161	10	30	EECC	
CCCCN1C=CN(C(C)C)/C1=C(/C(=O)OC)C(=S)C(=O)OC	136790950	NNODNUFNEPTYBD-WYMLVPIESA-N	340.445	2.211	10	30	EECC	
[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)Nc2ccc(O)cc2)C1=O	44709960	CLQRJOHDDQIGSU-UHFFFAOYSA-N	341.348	2.073	10	30	EECC	
O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1	103174	MCLXGPFUHLXFEK-UHFFFAOYSA-N	349.264	2.203	10	30	EECC