smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000004097608	291092657	/nfs/dbraw/zinc/09/26/57/291092657.db2.gz	PUSAAHYGRLPDMQ-JPXBYFMYSA-N	0	0	382.278	-2.786	10	5	biogenic,in-vitro	GABERN
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@H](O)[C@H](OC(=O)CC[N+](=O)[O-])[C@@H](O)[C@@H]1O	ZINC000004097609	560194865	/nfs/dbraw/zinc/19/48/65/560194865.db2.gz	VDUXCWJUZIOGJA-JPXBYFMYSA-N	0	0	382.278	-2.786	10	5	biogenic,in-vitro	GABERN
O=[N+]([O-])N(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	ZINC000068603200	211033316	/nfs/dbraw/zinc/03/33/16/211033316.db2.gz	LNCKTXOIZCSHMB-UHFFFAOYSA-N	0	0	388.118	-2.552	10	5		GABERN
C[C@@H]1O[C@]2(CS1)C[N+]1([C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CCC2CC1	ZINC000077285425	208035914	/nfs/dbraw/zinc/03/59/14/208035914.db2.gz	AJUQHTURZRZKHV-MSZRFTIFSA-O	0	0	376.451	-1.033	10	5	in-vitro	GABERN
C[C@H]1O[C@]2(CS1)C[N+]1([C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CCC2CC1	ZINC000077285430	205357817	/nfs/dbraw/zinc/35/78/17/205357817.db2.gz	AJUQHTURZRZKHV-ULRJZTEFSA-O	0	0	376.451	-1.033	10	5	in-vitro	GABERN
C[C@@H]1O[C@@]2(CS1)C[N+]1([C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CCC2CC1	ZINC000077285433	570902959	/nfs/dbraw/zinc/90/29/59/570902959.db2.gz	AJUQHTURZRZKHV-LDIQPAHNSA-O	0	0	376.451	-1.033	10	5	in-vitro	GABERN
C[C@H]1O[C@@]2(CS1)C[N+]1([C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CCC2CC1	ZINC000077285436	208036031	/nfs/dbraw/zinc/03/60/31/208036031.db2.gz	AJUQHTURZRZKHV-KVFVMWPVSA-O	0	0	376.451	-1.033	10	5	in-vitro	GABERN
C[C@@H]1O[C@]2(CS1)C[N+]1([C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]3O)CCC2CC1	ZINC000575418173	717184256	/nfs/dbraw/zinc/18/42/56/717184256.db2.gz	AJUQHTURZRZKHV-OLGDHTPZSA-O	0	0	376.451	-1.033	10	5		GABERN
C[C@@H]1O[C@]2(CS1)C[N+]1([C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]3O)CCC2CC1	ZINC000575418174	717184322	/nfs/dbraw/zinc/18/43/22/717184322.db2.gz	AJUQHTURZRZKHV-RHLLGROWSA-O	0	0	376.451	-1.033	10	5		GABERN
C[C@@H]1O[C@]2(CS1)C[N+]1([C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CCC2CC1	ZINC000575418175	717184388	/nfs/dbraw/zinc/18/43/88/717184388.db2.gz	AJUQHTURZRZKHV-RMGIMBECSA-O	0	0	376.451	-1.033	10	5		GABERN
C[C@@H]1O[C@]2(CS1)C[N+]1([C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]3O)CCC2CC1	ZINC000575418176	717184334	/nfs/dbraw/zinc/18/43/34/717184334.db2.gz	AJUQHTURZRZKHV-SHCGGDCLSA-O	0	0	376.451	-1.033	10	5		GABERN
C[C@H]1O[C@]2(CS1)C[N+]1([C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CCC2CC1	ZINC000605693666	717185357	/nfs/dbraw/zinc/18/53/57/717185357.db2.gz	AJUQHTURZRZKHV-UMNOPJEVSA-O	0	0	376.451	-1.033	10	5		GABERN
C[C@H]1O[C@]2(CS1)C[N+]1([C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]3O)CCC2CC1	ZINC000605693667	717185682	/nfs/dbraw/zinc/18/56/82/717185682.db2.gz	AJUQHTURZRZKHV-UMZRFBFGSA-O	0	0	376.451	-1.033	10	5		GABERN