smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)s2)cc1	ZINC000006055680	552520870	/nfs/dbraw/zinc/52/08/70/552520870.db2.gz	FVSLPZIMYIGLIP-UHFFFAOYSA-N	-1	2	558.457	3.773	50	30		KHEALM
COc1cc(NS(=O)(=O)c2ccc(N=NC(C(=O)c3ccccc3)=C([O-])c3ccccc3)cc2)nc(OC)n1	ZINC000008398480	552999148	/nfs/dbraw/zinc/99/91/48/552999148.db2.gz	RIBVZCRFXYFAIJ-UHFFFAOYSA-N	-1	2	545.577	3.828	50	30		KHEALM
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[n-]3)cc2)n1	ZINC000017357259	553594476	/nfs/dbraw/zinc/59/44/76/553594476.db2.gz	IUJPONXESIYPRV-UHFFFAOYSA-N	-1	2	547.622	3.659	50	30		KHEALM
N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1-c1ccccc1	ZINC000097995358	554034193	/nfs/dbraw/zinc/03/41/93/554034193.db2.gz	RYGCQQFJTNJEIY-UHFFFAOYSA-N	-1	2	524.609	3.709	50	30		KHEALM
N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)nc1-c1ccccc1	ZINC000097995358	554034188	/nfs/dbraw/zinc/03/41/88/554034188.db2.gz	RYGCQQFJTNJEIY-UHFFFAOYSA-N	-1	2	524.609	3.709	50	30		KHEALM
COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)C(=O)C1=O	ZINC000217986598	571603077	/nfs/dbraw/zinc/60/30/77/571603077.db2.gz	HVDKRQXKVIRKEH-HDICACEKSA-N	-1	2	644.626	3.508	50	30		KHEALM
COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)C(=O)C1=O	ZINC000217986598	571603076	/nfs/dbraw/zinc/60/30/76/571603076.db2.gz	HVDKRQXKVIRKEH-HDICACEKSA-N	-1	2	644.626	3.508	50	30		KHEALM
COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)C(=O)C1=O	ZINC000217986677	571602922	/nfs/dbraw/zinc/60/29/22/571602922.db2.gz	HVDKRQXKVIRKEH-QZTJIDSGSA-N	-1	2	644.626	3.508	50	30		KHEALM
COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2cc(OC)c(OC)cc2OC)=C([O-])C1=O	ZINC000217986761	571603075	/nfs/dbraw/zinc/60/30/75/571603075.db2.gz	HVDKRQXKVIRKEH-ROUUACIJSA-N	-1	2	644.626	3.508	50	30		KHEALM
COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)C(=O)C1=O	ZINC000218113315	571603422	/nfs/dbraw/zinc/60/34/22/571603422.db2.gz	LSMRJZDKSFFUAB-HDICACEKSA-N	-1	2	644.626	3.508	50	30		KHEALM
COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C([O-])C(=O)C([C@@H](CC(=O)OC)c2cc(OC)c(OC)c(OC)c2)C(=O)C1=O	ZINC000218113315	571603419	/nfs/dbraw/zinc/60/34/19/571603419.db2.gz	LSMRJZDKSFFUAB-HDICACEKSA-N	-1	2	644.626	3.508	50	30		KHEALM
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCC(C(=O)[O-])CC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000245226346	572203653	/nfs/dbraw/zinc/20/36/53/572203653.db2.gz	RXODNEDNDFLDSP-VDCRZBBKSA-N	-1	2	822.905	3.755	50	30		KHEALM
O=C([O-])COc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1	ZINC000253986861	1066843113	/nfs/dbraw/zinc/84/31/13/1066843113.db2.gz	JOCPHPQXXPFPSK-UHFFFAOYSA-N	-1	2	504.908	3.958	50	30		KHEALM
COc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])c(OC)c1	ZINC000254047099	1066843148	/nfs/dbraw/zinc/84/31/48/1066843148.db2.gz	KGXVFKLVFKBFRR-UHFFFAOYSA-N	-1	2	514.516	3.947	50	30		KHEALM
COCCn1c(C)cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])c1C	ZINC000254748945	1066851494	/nfs/dbraw/zinc/85/14/94/1066851494.db2.gz	GZIPKXXZJCNBAO-UHFFFAOYSA-N	-1	2	515.548	3.605	50	30		KHEALM
COc1cc(OC)c(OC)cc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)[O-]	ZINC000254849908	1066853715	/nfs/dbraw/zinc/85/37/15/1066853715.db2.gz	TXXKETIGJASKBB-UHFFFAOYSA-N	-1	2	530.515	3.566	50	30		KHEALM
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])c(OC)c1OC	ZINC000263632598	1066492882	/nfs/dbraw/zinc/49/28/82/1066492882.db2.gz	WQUFPPMMCWUHMD-UHFFFAOYSA-N	-1	2	530.515	3.566	50	30		KHEALM