smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](C#N)S(=O)(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001193185338	1075390893	/nfs/dbraw/zinc/39/08/93/1075390893.db2.gz	IFARJWYBSGMPFS-IXTJBZSOSA-N	-1	2	376.365	-3.555	20	30		GAEDLM
C[C@H](C#N)S(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001193185339	1075390957	/nfs/dbraw/zinc/39/09/57/1075390957.db2.gz	IFARJWYBSGMPFS-MVEQLIQHSA-N	-1	2	376.365	-3.555	20	30		GAEDLM
C[C@H](C#N)S(=O)(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001193185340	1075390812	/nfs/dbraw/zinc/39/08/12/1075390812.db2.gz	IFARJWYBSGMPFS-OJEIPOMOSA-N	-1	2	376.365	-3.555	20	30		GAEDLM
C[C@@H](C#N)S(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001193185342	1075390916	/nfs/dbraw/zinc/39/09/16/1075390916.db2.gz	IFARJWYBSGMPFS-ZLFMKPOPSA-N	-1	2	376.365	-3.555	20	30		GAEDLM
C#CC[N@@H+]1CCC[C@H]1C(=O)N(CCO)CCNc1nccnc1-c1nn[nH]n1	ZINC001573285705	946785963	/nfs/dbraw/zinc/78/59/63/946785963.db2.gz	LMHDVYZMXGLEAI-ZDUSSCGKSA-N	-1	2	385.432	-1.013	20	30		GAEDLM
C#CC[N@H+]1CCC[C@H]1C(=O)N(CCO)CCNc1nccnc1-c1nn[nH]n1	ZINC001573285705	946785959	/nfs/dbraw/zinc/78/59/59/946785959.db2.gz	LMHDVYZMXGLEAI-ZDUSSCGKSA-N	-1	2	385.432	-1.013	20	30		GAEDLM
C#CCNC(=O)C[NH+]1CCN(Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)CC1	ZINC001588354371	1076061411	/nfs/dbraw/zinc/06/14/11/1076061411.db2.gz	LMIAJTWYOLPTPR-UHFFFAOYSA-N	-1	2	396.415	-1.518	20	30		GAEDLM
C=CCN1CC[C@@H]([N@@H+]2C[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)[C@@H](O)C2)C1=O	ZINC001602863360	1076273036	/nfs/dbraw/zinc/27/30/36/1076273036.db2.gz	VGXNUMXUGFHKQP-MCIONIFRSA-N	-1	2	386.416	-1.243	20	30		GAEDLM
C=CCN1CC[C@H]([N@@H+]2C[C@@H](NC(=O)c3cc(-c4nn[nH]n4)c[nH]3)[C@@H](O)C2)C1=O	ZINC001602863361	1076273247	/nfs/dbraw/zinc/27/32/47/1076273247.db2.gz	VGXNUMXUGFHKQP-RDBSUJKOSA-N	-1	2	386.416	-1.243	20	30		GAEDLM