smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ncc(C[NH2+][C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cn1	ZINC000218761439	352235733	/nfs/dbraw/zinc/23/57/33/352235733.db2.gz	XMFRVXMRPWHRDC-JTQLQIEISA-N	-1	2	277.284	-0.006	40	0		CBABLM
Nc1ncc(C[NH2+][C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cn1	ZINC000218760639	352235940	/nfs/dbraw/zinc/23/59/40/352235940.db2.gz	FXJLGKQHBSWUSF-SECBINFHSA-N	-1	2	262.273	-0.433	40	0		CBABLM
O=C([O-])[C@@H](CO)NC(=O)C(Cl)(Cl)Cl	ZINC000006360523	170195256	/nfs/dbraw/zinc/19/52/56/170195256.db2.gz	DXVLDRJNENBXDL-UWTATZPHSA-N	-1	2	250.465	-0.082	40	0		CBABLM
O=C([O-])CN1C(=O)S[C@H]([C@@H]2SC(=O)NC2=O)C1=O	ZINC000065090474	351587156	/nfs/dbraw/zinc/58/71/56/351587156.db2.gz	ISBUDJYFBRDNEO-IUYQGCFVSA-N	-1	2	290.278	-0.513	40	0		CBABLM
COc1ncc(C[NH2+][C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cn1	ZINC000218761480	352235748	/nfs/dbraw/zinc/23/57/48/352235748.db2.gz	XMFRVXMRPWHRDC-SNVBAGLBSA-N	-1	2	277.284	-0.006	40	0		CBABLM
O=C([O-])c1nn(-c2ccc(F)cc2)c(=O)[nH]c1=O	ZINC000044226608	419430951	/nfs/dbraw/zinc/43/09/51/419430951.db2.gz	POADQXDIBDIOPL-UHFFFAOYSA-N	-1	2	251.173	-0.242	40	0		CBABLM
[NH3+][C@@]1(C(=O)[O-])CCc2cc([P@@](=O)([O-])O)ccc21	ZINC000028223592	544418189	/nfs/dbraw/zinc/41/81/89/544418189.db2.gz	ZNQZXIHSJUDIKL-JTQLQIEISA-N	-1	2	257.182	-0.326	40	0	in-vitro	CBABLM
[NH3+][C@@]1(C(=O)[O-])CCc2cc([P@](=O)([O-])O)ccc21	ZINC000028223592	544418193	/nfs/dbraw/zinc/41/81/93/544418193.db2.gz	ZNQZXIHSJUDIKL-JTQLQIEISA-N	-1	2	257.182	-0.326	40	0	in-vitro	CBABLM
O=C([O-])CN1C(=O)S[C@@H]([C@@H]2SC(=O)NC2=O)C1=O	ZINC000065090473	351587328	/nfs/dbraw/zinc/58/73/28/351587328.db2.gz	ISBUDJYFBRDNEO-IMJSIDKUSA-N	-1	2	290.278	-0.513	40	0		CBABLM
O=C([O-])[C@H](CO)NC(=O)C(Cl)(Cl)Cl	ZINC000001691080	351305869	/nfs/dbraw/zinc/30/58/69/351305869.db2.gz	DXVLDRJNENBXDL-REOHCLBHSA-N	-1	2	250.465	-0.082	40	0		CBABLM
[O-]c1c(O)cc[n+]([O-])c1-c1c(O)c(O)cc[n+]1[O-]	ZINC000150339637	534460871	/nfs/dbraw/zinc/46/08/71/534460871.db2.gz	JEWWXPOUSBVQKG-UHFFFAOYSA-N	-1	2	252.182	-0.557	40	0	in-vitro	CBABLM
Nc1ncc(C[NH2+][C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cn1	ZINC000218760599	352235675	/nfs/dbraw/zinc/23/56/75/352235675.db2.gz	FXJLGKQHBSWUSF-VIFPVBQESA-N	-1	2	262.273	-0.433	40	0		CBABLM
Nc1ncnc2c1ncn2CCOCO[P@@](=O)([O-])O	ZINC000095931580	185032345	/nfs/dbraw/zinc/03/23/45/185032345.db2.gz	AAKQIJNGAJIBFG-UHFFFAOYSA-N	-1	2	289.188	-0.508	40	0		CBABLM
Nc1ncnc2c1ncn2CCOCO[P@](=O)([O-])O	ZINC000095931580	185032346	/nfs/dbraw/zinc/03/23/46/185032346.db2.gz	AAKQIJNGAJIBFG-UHFFFAOYSA-N	-1	2	289.188	-0.508	40	0		CBABLM
O=C([O-])CN1C(=O)S[C@@H]([C@H]2SC(=O)NC2=O)C1=O	ZINC000101375811	351782417	/nfs/dbraw/zinc/78/24/17/351782417.db2.gz	ISBUDJYFBRDNEO-DMTCNVIQSA-N	-1	2	290.278	-0.513	40	0		CBABLM
COc1ccc(-n2nc(C(=O)[O-])c(=O)[nH]c2=O)cc1	ZINC000005400530	170094969	/nfs/dbraw/zinc/09/49/69/170094969.db2.gz	AHZNBPSNBOVOHL-UHFFFAOYSA-N	-1	2	263.209	-0.372	40	0		CBABLM
O=C([O-])CN1C(=O)S[C@H]([C@H]2SC(=O)NC2=O)C1=O	ZINC000101375814	351782249	/nfs/dbraw/zinc/78/22/49/351782249.db2.gz	ISBUDJYFBRDNEO-QWWZWVQMSA-N	-1	2	290.278	-0.513	40	0		CBABLM