smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(C(=O)[O-])c(N)c(=O)[n-]1	4876898	169304630	/nfs/dbraw/zinc/30/46/30/169304630.db2.gz	LEHSQNKJTKKEHJ-UHFFFAOYSA-N	-2	1	170.128	-1.368	40	0		AAABML
O=C([O-])C(=O)C[P@@](=O)([O-])O	4095926	171011352	/nfs/dbraw/zinc/01/13/52/171011352.db2.gz	CHDDAVCOAOFSLD-UHFFFAOYSA-N	-2	1	168.041	-1.182	40	0	in-vivo	AAABML
O=c1[nH]c([O-])nn2c(=S)[n-]nc12	101647179	171145943	/nfs/dbraw/zinc/14/59/43/171145943.db2.gz	GRHGCSLJUYTRES-UHFFFAOYSA-N	-2	1	185.168	-1.605	40	0		AAABML
NC(=O)c1nc(=O)[nH]c(=O)[n-]1	5116775	171197998	/nfs/dbraw/zinc/19/79/98/171197998.db2.gz	HJXJVORILFDIOT-UHFFFAOYSA-N	-2	1	156.101	-2.031	40	0	in-vitro	AAABML
O=c1nc2[n-]cnn2c(=O)[n-]1	16978065	351381213	/nfs/dbraw/zinc/38/12/13/351381213.db2.gz	MMIWFSYGEDHKDC-UHFFFAOYSA-N	-2	1	153.101	-1.482	40	0		AAABML
C[C@@H](O)[C@H](O)P(=O)([O-])[O-]	38788811	351483141	/nfs/dbraw/zinc/48/31/41/351483141.db2.gz	MXMXXUIOCREOTJ-PWNYCUMCSA-N	-2	1	156.074	-1.137	40	0	in-vitro	AAABML
O=C([O-])CS(=O)(=O)c1ncn[n-]1	139668318	537989846	/nfs/dbraw/zinc/98/98/46/537989846.db2.gz	SQJRPTLTYXUQGZ-UHFFFAOYSA-N	-2	1	191.168	-1.337	40	0		AAABML
O=C([O-])CS(=O)(=O)c1nc[n-]n1	139668318	537989850	/nfs/dbraw/zinc/98/98/50/537989850.db2.gz	SQJRPTLTYXUQGZ-UHFFFAOYSA-N	-2	1	191.168	-1.337	40	0		AAABML
O=S(=O)([O-])CCc1nnn[n-]1	5395789	1423272043	/nfs/dbraw/zinc/27/20/43/1423272043.db2.gz	OGKVIABLOCTJMT-UHFFFAOYSA-N	-2	1	178.173	-1.370	40	0		AAABML
C(Cc1nn[n-]n1)Cc1nn[n-]n1	6184866	1429586879	/nfs/dbraw/zinc/58/68/79/1429586879.db2.gz	ZSDFUHKAFFDSKW-UHFFFAOYSA-N	-2	1	180.175	-1.112	40	0		AAABML
C(Cc1nn[n-]n1)Cc1nnn[n-]1	6184866	1429586883	/nfs/dbraw/zinc/58/68/83/1429586883.db2.gz	ZSDFUHKAFFDSKW-UHFFFAOYSA-N	-2	1	180.175	-1.112	40	0		AAABML