smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)OC[C@H](O)Cn1c([N-]N=C2Cc3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005917448	554495720	/nfs/dbraw/zinc/49/57/20/554495720.db2.gz	JZVWPCQMASKPJQ-MWVPELEOSA-N	-1	3	455.475	0.172	50	30		JCEAHM
CC(C)OC[C@@H](O)Cn1c([N-]N=C2Cc3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005917466	554495773	/nfs/dbraw/zinc/49/57/73/554495773.db2.gz	JZVWPCQMASKPJQ-VAOUYBGWSA-N	-1	3	455.475	0.172	50	30		JCEAHM
COCCn1c(N=NCc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008818018	554701482	/nfs/dbraw/zinc/70/14/82/554701482.db2.gz	AFXRCIZOTYRZNO-UFWORHAWSA-N	-1	3	467.280	0.992	50	30		JCEAHM
N#CCCN(C(=O)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)c1ccc2c(c1)OCCO2	ZINC000009284633	526449884	/nfs/dbraw/zinc/44/98/84/526449884.db2.gz	ACZAWMIJAXFSEH-UHFFFAOYSA-N	-1	3	464.434	0.951	50	30		JCEAHM
CCOc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc(Br)c1[O-]	ZINC000009310651	520642159	/nfs/dbraw/zinc/64/21/59/520642159.db2.gz	IFKNESWFOSBEPB-AWQFTUOYSA-N	-1	3	481.307	0.739	50	30		JCEAHM
CCOc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc(Br)c1[O-]	ZINC000009310651	520642156	/nfs/dbraw/zinc/64/21/56/520642156.db2.gz	IFKNESWFOSBEPB-AWQFTUOYSA-N	-1	3	481.307	0.739	50	30		JCEAHM
Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)CC1	ZINC000014850071	525405369	/nfs/dbraw/zinc/40/53/69/525405369.db2.gz	KPWOVUIIIBHLKH-UHFFFAOYSA-N	-1	3	465.557	0.387	50	30		JCEAHM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@H]2SC1	ZINC000022001607	519755301	/nfs/dbraw/zinc/75/53/01/519755301.db2.gz	JYXACOFERDBGGQ-RHSMWYFYSA-N	-1	3	472.589	0.784	50	30		JCEAHM
COc1cc(CN=Nc2nnc3c(=O)[n-]c(=O)[nH]c3n2)cc(I)c1O	ZINC000033089255	521996298	/nfs/dbraw/zinc/99/62/98/521996298.db2.gz	HWHASBQJQNZQGJ-SYZQJQIISA-N	-1	3	455.172	0.579	50	30		JCEAHM
COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc([N+](=O)[O-])c1[O-]	ZINC000035979740	521996446	/nfs/dbraw/zinc/99/64/46/521996446.db2.gz	CNRWNQOVMIYVRG-UDWIEESQSA-N	-1	3	460.451	0.613	50	30		JCEAHM
C[C@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)CCC#N	ZINC000036185857	525843923	/nfs/dbraw/zinc/84/39/23/525843923.db2.gz	KESMLNKHAUZUCT-BONVTDFDSA-N	-1	3	452.316	0.936	50	30		JCEAHM
C[C@@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)CCC#N	ZINC000036185858	525858262	/nfs/dbraw/zinc/85/82/62/525858262.db2.gz	KESMLNKHAUZUCT-BMIGLBTASA-N	-1	3	452.316	0.936	50	30		JCEAHM
C[C@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)CCC#N	ZINC000036185859	525831000	/nfs/dbraw/zinc/83/10/00/525831000.db2.gz	KESMLNKHAUZUCT-ZUZCIYMTSA-N	-1	3	452.316	0.936	50	30		JCEAHM
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N(C)CCC#N	ZINC000036185860	525847909	/nfs/dbraw/zinc/84/79/09/525847909.db2.gz	KESMLNKHAUZUCT-MEBBXXQBSA-N	-1	3	452.316	0.936	50	30		JCEAHM
COCCn1c(N=NCc2cc(Br)c([O-])c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000036640497	522069234	/nfs/dbraw/zinc/06/92/34/522069234.db2.gz	AFXRCIZOTYRZNO-UWVJOHFNSA-N	-1	3	467.280	0.992	50	30		JCEAHM