smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[S@@+](CCC(=O)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000004096409	560194060	/nfs/dbraw/zinc/19/40/60/560194060.db2.gz	UOKVQQMBGVMXPU-OGISSFCDSA-O	0	0	398.421	-1.680	10	30	in-vitro,metabolite	GAEERN
C[S@+](CCC(=O)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000004096410	560194077	/nfs/dbraw/zinc/19/40/77/560194077.db2.gz	UOKVQQMBGVMXPU-BPIXLOBBSA-O	0	0	398.421	-1.680	10	30	in-vitro,metabolite	GAEERN
[NH2+]=C1N[C@H]2[C@H](COC(=O)[N-]S(=O)(=O)[O-])NC(=[NH2+])N3CCC(O)(O)[C@]23N1	ZINC000014691886	206261461	/nfs/dbraw/zinc/26/14/61/206261461.db2.gz	JKKCSFJSULZNDN-HGRQIUPRSA-N	0	0	379.355	-4.004	10	30	in-vitro	GAEERN
[NH3+]CCCC[C@H](NC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000022060007	530072745	/nfs/dbraw/zinc/07/27/45/530072745.db2.gz	QVQXRPXVRNLLEO-GUBZILKMSA-N	0	0	378.451	-1.709	10	30	in-vitro	GAEERN
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000032107305	530169042	/nfs/dbraw/zinc/16/90/42/530169042.db2.gz	VRVOBJIFEIPKTI-FTQJZPFOSA-N	0	0	375.399	-1.146	10	30		GAEERN
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000032107307	530168938	/nfs/dbraw/zinc/16/89/38/530168938.db2.gz	VRVOBJIFEIPKTI-HVNMYJMUSA-N	0	0	375.399	-1.146	10	30		GAEERN
C=C[C@@H]1[C@@H]2C[C@@H](OC)OC(=O)C2=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000059587075	519295350	/nfs/dbraw/zinc/29/53/50/519295350.db2.gz	RAYZRCGMIDUTKS-RJFLBQOQSA-N	0	0	388.369	-1.619	10	30	biogenic,in-vitro	GAEERN
CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@H](CS)C(=O)NCC(=O)[O-])[C@@H](C)O	ZINC000083302832	519817474	/nfs/dbraw/zinc/81/74/74/519817474.db2.gz	PWFIBKCXTPLSHX-HZQMYPQZSA-N	0	0	378.451	-2.549	10	30		GAEERN
Cc1cn([C@H]2C[C@@H](OS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	ZINC000095671090	525913467	/nfs/dbraw/zinc/91/34/67/525913467.db2.gz	JPBRYDQRCOMYRY-OPRDCNLKSA-N	0	0	398.415	-1.546	10	30		GAEERN
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCO	ZINC000096111499	527606868	/nfs/dbraw/zinc/60/68/68/527606868.db2.gz	GHRNLKSWTKHISE-NRZPKYKESA-N	0	0	390.385	-1.983	10	30	biogenic	GAEERN
O=C(Nc1ccccc1)ONC(=O)[C@@H]1NC(=O)C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000098177491	527394859	/nfs/dbraw/zinc/39/48/59/527394859.db2.gz	GSEOMVWYOAZDSI-GWOFURMSSA-N	0	0	383.313	-1.769	10	30		GAEERN
O=C(C=Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)ON1C(=O)CCC1=O	ZINC000100056699	527646970	/nfs/dbraw/zinc/64/69/70/527646970.db2.gz	UCFQDCCIRGUDBE-HUHITTJASA-N	0	0	395.324	-2.202	10	30		GAEERN
O=S(=O)(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)Oc1c[nH]c2ccccc12	ZINC000100057655	527260957	/nfs/dbraw/zinc/26/09/57/527260957.db2.gz	GRYIPWIPCPCEEO-MBJXGIAVSA-N	0	0	375.355	-1.392	10	30		GAEERN
CS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OS(C)(=O)=O	ZINC000138527357	530072592	/nfs/dbraw/zinc/07/25/92/530072592.db2.gz	SJTIOKCFMIKFPY-QXFUBDJGSA-N	0	0	384.388	-1.855	10	30		GAEERN