smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1(C)O[C@H]2C[C@@H]3[C@@H]4C=CC5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	96029784	JWPZLQJLMNKVAZ-LUILDMCDSA-N	432.488	2.195	30	30	IEEC	in-vitro
CCOC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2[C@@H]1[C@@H](C#N)C(=O)OCC	1030623	GNGCGHOYBXHXFQ-DGCLKSJQSA-N	439.262	2.370	30	30	IEEC	
CC1=NC(=[N+]2CCOCC2)S/C1=C1/C(=O)C(c2sc(N3CCOCC3)nc2C)=C1O	22007946	JTMSICWTZWHBFN-UHFFFAOYSA-O	447.562	2.000	30	30	IEEC	
N#Cc1cccc(Oc2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1Cl	12340433	HPQMHJNDLYWXFD-CYBMUJFWSA-N	426.903	2.469	30	30	IEEC	
CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F	888088003	GKWAQSJPMOCJHR-UHFFFAOYSA-N	442.232	2.299	30	30	IEEC	
N/C(COc1ccc([N+](=O)[O-])cc1)=N/OC(=O)CCn1cc(C(F)(F)F)ccc1=O	12369931	AUIUKKQQKJVQGE-UHFFFAOYSA-N	428.323	2.060	30	30	IEEC	
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1csc(S(=O)(=O)/N=C/N(C)C)c1	12368932	BHMMFKNCYOAEFF-DJKKODMXSA-N	439.515	2.279	30	30	IEEC	
CCOC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2[C@H]1[C@H](C#N)C(=O)OCC	1030625	GNGCGHOYBXHXFQ-AAEUAGOBSA-N	439.262	2.370	30	30	IEEC	
CCOC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2[C@@H]1[C@H](C#N)C(=O)OCC	1030627	GNGCGHOYBXHXFQ-WCQYABFASA-N	439.262	2.370	30	30	IEEC	
N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)N2CCOCC2)c1OCC(F)(F)F	1040627	DPKQJCSSXUGWPO-UHFFFAOYSA-N	448.341	2.461	30	30	IEEC	
CCCn1c(=O)c(/C(N)=N/OC(=O)Nc2ccc(Cl)cc2)nn(-c2ccccc2)c1=O	12367317	XPSJIKZTPCNWGJ-UHFFFAOYSA-N	442.863	2.327	30	30	IEEC	
CC(C)(C)OC(=O)NCCCC#Cc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O	1848349934	DNHOYQWUALLLAC-GOSISDBHSA-N	425.485	2.104	30	30	IEEC	
CC(C)(C)OC(=O)NCCCC#Cc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O	1848349935	DNHOYQWUALLLAC-SFHVURJKSA-N	425.485	2.104	30	30	IEEC	
CC(=O)N(CCCCCC(=O)ON1C(=O)CCC1=O)c1c(C)c2ccc(N)cc2oc1=O	604934925	XMHNBKWDFAONBG-UHFFFAOYSA-N	443.456	2.204	30	30	IEEC	
Cc1ccc(S(=O)(=O)N[C@@H]2C(C#C[Si](C)(C)C)=C[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)cc1	2265352236	XIJYAEQPGGZTDQ-NMLBUPMWSA-N	435.618	2.344	30	30	IEEC	
CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C	4212049	XHKFBADIZIDYBU-GEHZSGLKSA-N	441.550	2.384	30	30	IEEC	in-man
CON=Cc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1	254517928	HMRSSNIMJGXBMJ-UHFFFAOYSA-N	434.474	2.095	30	30	IEEC	
CCOC(=O)O[C@H](C)OC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C	31297670	XHKFBADIZIDYBU-YYFDCEKQSA-N	441.550	2.384	30	30	IEEC	in-man
O=C1C=CC(S(=O)(=O)O)=CC1=NN=C(NNc1ccccc1C(=O)O)c1ccccc1	271775340	KYUQWEINLPZOTJ-UHFFFAOYSA-N	440.437	2.015	30	30	IEEC	
CS(=O)(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccc(OCCN3CCOCC3)cc2)c1	200250194	PEAPXDSTUDYYML-XBXARRHUSA-N	446.525	2.371	30	30	IEEC	
Cc1oc(S(=O)(=O)N2CCOCC2)cc1C(=O)O/N=C(\N)c1ccc(C(C)(C)C)cc1	6156819	REYYBXZOERNTCU-UHFFFAOYSA-N	449.529	2.384	30	30	IEEC	
CCOC(=O)C1=C(N)Oc2c(OC)cc(Br)cc2[C@H]1[C@@H](C#N)C(=O)OCC	1030620	GNGCGHOYBXHXFQ-YPMHNXCESA-N	439.262	2.370	30	30	IEEC	
CN/C(O)=N/S(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1	537790	RXOBKRPNVDTZQF-UHFFFAOYSA-N	425.894	2.143	30	30	IEEC	in-man
N#Cc1cccc(Oc2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1Cl	12340434	HPQMHJNDLYWXFD-ZDUSSCGKSA-N	426.903	2.469	30	30	IEEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4214095	HYRKAAMZBDSJFJ-LFDBJOOHSA-N	434.504	2.322	30	30	IEEC	biogenic,in-man