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@@]1(CC(=O)[O-])c2ccc(Cl)cc2-c2[n-]c(=O)c(=O)[nH]c21	ZINC000003923145	181058090	/nfs/dbraw/zinc/05/80/90/181058090.db2.gz	XNLOOYJBLRHTMX-CQSZACIVSA-N	-2	1	306.705	1.478	1	0	in-vivo	DDAFML
C[C@@]1(CC(=O)[O-])c2ccc(Cl)cc2-c2[nH]c(=O)c(=O)[n-]c21	ZINC000003923145	181058091	/nfs/dbraw/zinc/05/80/91/181058091.db2.gz	XNLOOYJBLRHTMX-CQSZACIVSA-N	-2	1	306.705	1.478	1	0	in-vivo	DDAFML
O=c1nc2cc(-c3ccc(Br)cc3)[n-]n2c(=O)[n-]1	ZINC000096928217	185392041	/nfs/dbraw/zinc/39/20/41/185392041.db2.gz	DYSAQJGYDNXBPA-UHFFFAOYSA-N	-2	1	307.107	1.553	1	0		DDAFML
O=c1nc2c(-c3ccc(Br)cc3)c[n-]n2c(=O)[n-]1	ZINC000096928226	185391985	/nfs/dbraw/zinc/39/19/85/185391985.db2.gz	GRMXPNDNVXFIDL-UHFFFAOYSA-N	-2	1	307.107	1.553	1	0		DDAFML
COCCC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000040785937	183133563	/nfs/dbraw/zinc/13/35/63/183133563.db2.gz	DXXOLEGNWBIWSI-VMPITWQZSA-N	-2	1	304.172	1.586	1	0		DDAFML
COCCC/C(C)=C/CO[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000040785937	183133564	/nfs/dbraw/zinc/13/35/64/183133564.db2.gz	DXXOLEGNWBIWSI-VMPITWQZSA-N	-2	1	304.172	1.586	1	0		DDAFML
C[C@]1(O)CC(=O)c2c(Cc3cc([O-])cc(=O)o3)cc([O-])cc2O1	ZINC000013369212	560215105	/nfs/dbraw/zinc/21/51/05/560215105.db2.gz	WFNZGUNBSCUXFX-MRXNPFEDSA-N	-2	1	318.281	1.316	1	0	in-vitro	DDAFML
O=C([O-])[C@](Cl)(Cc1cnc2ccccn12)[P@@](=O)([O-])O	ZINC000072118243	191039328	/nfs/dbraw/zinc/03/93/28/191039328.db2.gz	PMNHLHHRLSBUCE-JTQLQIEISA-N	-2	1	304.626	1.074	1	0		DDAFML
O=C([O-])[C@@](Cl)(Cc1cnc2ccccn12)[P@@](=O)([O-])O	ZINC000072118244	191038667	/nfs/dbraw/zinc/03/86/67/191038667.db2.gz	PMNHLHHRLSBUCE-SNVBAGLBSA-N	-2	1	304.626	1.074	1	0		DDAFML
Cc1[n-][nH]c(=O)c1[C@@H](CC(=O)c1c[nH]c2ccccc12)C(=O)[O-]	ZINC000102951454	185427127	/nfs/dbraw/zinc/42/71/27/185427127.db2.gz	BORNQLUXTUACCC-QMTHXVAHSA-N	-2	1	313.313	1.563	1	0		DDAFML
C[C@@]1(O)CC(=O)c2c(Cc3cc([O-])cc(=O)o3)cc([O-])cc2O1	ZINC000013369214	560215034	/nfs/dbraw/zinc/21/50/34/560215034.db2.gz	WFNZGUNBSCUXFX-INIZCTEOSA-N	-2	1	318.281	1.316	1	0	in-vitro	DDAFML
CC(C)=CCC[N@@H+](C)CCO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000006363175	181334297	/nfs/dbraw/zinc/33/42/97/181334297.db2.gz	UWHNDWYDKGVRGE-UHFFFAOYSA-N	-2	1	317.215	1.501	1	0	in-vivo	DDAFML