smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3\C(=O)NC(=S)N(c4ccc(OC)cc4)C3=O)c2-c2ccccc2)cc1	ZINC000008695551	553121969	/nfs/dbraw/zinc/12/19/69/553121969.db2.gz	GSRIOCZKNDUHIT-DFKUXCBWSA-N	0	1	627.722	6.828	10	10		KKCEMN
Cc1nn(C)c(COc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc43)c(C(=O)[O-])n(CC[NH+]3CCOCC3)c21	ZINC000299855472	562891662	/nfs/dbraw/zinc/89/16/62/562891662.db2.gz	BDLPHNFWEAROFL-UHFFFAOYSA-N	0	1	821.013	6.206	10	10		KKCEMN
O=C1C(=Cc2cccc(Oc3ccccc3)c2)N=C(c2ccccc2)N1c1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000005800929	561698145	/nfs/dbraw/zinc/69/81/45/561698145.db2.gz	BOJMXVPKBXNPOW-JDCMOKTRSA-N	0	1	564.670	8.341	10	10		KKCEMN
O=C1C(=Cc2ccc(Cl)cc2)N=C(c2ccccc2)N1c1nc2ccc(Sc3ccccc3)cc2[nH]1	ZINC000005800924	561698178	/nfs/dbraw/zinc/69/81/78/561698178.db2.gz	KXHVXWGIDSNHET-ONUIUJJFSA-N	0	1	507.018	7.202	10	10		KKCEMN
COc1cccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1O	ZINC000012157533	553353014	/nfs/dbraw/zinc/35/30/14/553353014.db2.gz	WJUIWBMIBSQKFE-CTNGQTDRSA-N	0	1	506.653	5.088	10	10		KKCEMN
Cc1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C(=O)NC2=S)cc1	ZINC000100137549	554227020	/nfs/dbraw/zinc/22/70/20/554227020.db2.gz	BTZRAJSXKAJEMU-ANYBSYGZSA-N	0	1	539.660	6.951	10	10		KKCEMN
CCOc1ccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C(=O)NC2=S)cc1	ZINC000008695552	553121897	/nfs/dbraw/zinc/12/18/97/553121897.db2.gz	VUKBQZRYLDHROM-JBASAIQMSA-N	0	1	569.686	7.041	10	10		KKCEMN
CC(C)=CCc1c2oc3c(c(=O)c2c(O)c2c1OC(C)(C)C=C2)[C@@H](C=C(C)C)Oc1cc(O)c(O)cc1-3	ZINC000013130933	553451419	/nfs/dbraw/zinc/45/14/19/553451419.db2.gz	ZZPIXEJZTXAVCX-JOCHJYFZSA-N	0	1	502.563	6.669	10	10	endogenous,in-man	KKCEMN
Cc1ccc(S(=O)(=O)N2C(CN(Cc3cc(Br)cc(Br)c3O)[C@@H](C)c3ccccc3)=N[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1	ZINC000150347494	571460904	/nfs/dbraw/zinc/46/09/04/571460904.db2.gz	QMNHSXCNPYPSMG-GILITBBJSA-N	0	1	773.591	9.374	10	10		KKCEMN
CC(C)=CCc1c2oc3c(c(=O)c2c(O)c2c1OC(C)(C)C=C2)[C@H](C=C(C)C)Oc1cc(O)c(O)cc1-3	ZINC000013130935	553451386	/nfs/dbraw/zinc/45/13/86/553451386.db2.gz	ZZPIXEJZTXAVCX-QFIPXVFZSA-N	0	1	502.563	6.669	10	10	endogenous,in-man	KKCEMN
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(I)c(C)c1	ZINC000100115246	554222910	/nfs/dbraw/zinc/22/29/10/554222910.db2.gz	UYBZLNYEAPFLKL-MOSHPQCFSA-N	0	1	555.441	5.147	10	10		KKCEMN
Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(I)c(C)c1	ZINC000100115380	554223227	/nfs/dbraw/zinc/22/32/27/554223227.db2.gz	QNXDYXYLPFHFIO-NDENLUEZSA-N	0	1	575.859	5.492	10	10		KKCEMN
COc1ccc(N2CCN(C(=O)C(=Cc3ccc(Cl)cc3)Sc3nc(-c4cccc(C)c4)n[nH]3)CC2)cc1	ZINC000103646409	555460654	/nfs/dbraw/zinc/46/06/54/555460654.db2.gz	IRTKEVHKCHEQHD-LGUFXXKBSA-N	0	1	546.096	5.924	10	10		KKCEMN
CN(C)c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4nc(-c5ccc(N(C)C)cc5)[nH]c4-c4ccccc4)cc3)[nH]2)cc1	ZINC000006136009	552540936	/nfs/dbraw/zinc/54/09/36/552540936.db2.gz	LMKXIBNDDFWNLZ-UHFFFAOYSA-N	0	1	600.770	9.267	10	10		KKCEMN
CN(C)c1ccc(-c2nc(-c3ccc(-c4nc(-c5ccc(N(C)C)cc5)[nH]c4-c4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1	ZINC000006136009	552540939	/nfs/dbraw/zinc/54/09/39/552540939.db2.gz	LMKXIBNDDFWNLZ-UHFFFAOYSA-N	0	1	600.770	9.267	10	10		KKCEMN
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc21	ZINC000150342406	571458615	/nfs/dbraw/zinc/45/86/15/571458615.db2.gz	HNNSZICYALVTKV-YDZHTSKRSA-N	0	1	652.364	6.784	10	10		KKCEMN
CN(C)c1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)-c3cc(-c5nc(-c6ccc(N(C)C)cc6)[nH]c5-c5ccccc5)ccc3C4=O)[nH]2)cc1	ZINC000150362935	571464159	/nfs/dbraw/zinc/46/41/59/571464159.db2.gz	KWGTWGXTSRSJNJ-UHFFFAOYSA-N	0	1	702.862	10.478	10	10		KKCEMN
CN(C)c1ccc(-c2nc(-c3ccc4c(c3)-c3cc(-c5nc(-c6ccc(N(C)C)cc6)[nH]c5-c5ccccc5)ccc3C4=O)c(-c3ccccc3)[nH]2)cc1	ZINC000150362935	571464161	/nfs/dbraw/zinc/46/41/61/571464161.db2.gz	KWGTWGXTSRSJNJ-UHFFFAOYSA-N	0	1	702.862	10.478	10	10		KKCEMN