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(Nc1nnn[n-]1)OCCl	709792455	1441658423	/nfs/dbraw/zinc/65/84/23/1441658423.db2.gz	LJJVPNITUCEQKE-UHFFFAOYSA-N	-1	1	177.551	-0.056	10	50		ABGEMM
CN(Cc1nnn[n-]1)C(=O)CCl	706748826	1446218658	/nfs/dbraw/zinc/21/86/58/1446218658.db2.gz	GDIGUSIQUYVMKS-UHFFFAOYSA-N	-1	1	189.606	-0.603	10	50		ABGEMM
O=C(NCCCl)Nc1nnn[n-]1	33639090	1423360028	/nfs/dbraw/zinc/36/00/28/1423360028.db2.gz	ZSZMIWBEVPLYTC-UHFFFAOYSA-N	-1	1	190.594	-0.440	10	50		ABGEMM
CNC(SC)=C(C#N)c1nn[n-]n1	307266649	1423465201	/nfs/dbraw/zinc/46/52/01/1423465201.db2.gz	GVNGPXWESMUCRF-GQCTYLIASA-N	-1	1	196.239	-0.026	10	50		ABGEMM
S=C=NCc1nnn[n-]1	44931064	1423659250	/nfs/dbraw/zinc/65/92/50/1423659250.db2.gz	AQPVCHUBLSNASI-UHFFFAOYSA-N	-1	1	141.159	-0.198	10	50		ABGEMM
CC(N)=C(C#N)c1nn[n-]n1	75538684	1423689104	/nfs/dbraw/zinc/68/91/04/1423689104.db2.gz	VRNSMPFGINCBOV-ONEGZZNKSA-N	-1	1	150.145	-0.587	10	50		ABGEMM
C[C@@H](Cl)C(=O)NCc1nnn[n-]1	44931105	1423753768	/nfs/dbraw/zinc/75/37/68/1423753768.db2.gz	GEWXETOZONOFLI-GSVOUGTGSA-N	-1	1	189.606	-0.557	10	50		ABGEMM
C[C@H](Cl)C(=O)NCc1nnn[n-]1	44931104	1423791087	/nfs/dbraw/zinc/79/10/87/1423791087.db2.gz	GEWXETOZONOFLI-VKHMYHEASA-N	-1	1	189.606	-0.557	10	50		ABGEMM
C[C@@H](NC(=O)CCl)c1nnn[n-]1	44931081	1423804933	/nfs/dbraw/zinc/80/49/33/1423804933.db2.gz	VQAJOYZIKDJFIS-GSVOUGTGSA-N	-1	1	189.606	-0.384	10	50		ABGEMM
C[C@H](NC(=O)CCl)c1nnn[n-]1	44931080	1424031184	/nfs/dbraw/zinc/03/11/84/1424031184.db2.gz	VQAJOYZIKDJFIS-VKHMYHEASA-N	-1	1	189.606	-0.384	10	50		ABGEMM
CC(C)[C@@H](N=C=O)C(=O)c1nn[n-]n1	238792114	1424118521	/nfs/dbraw/zinc/11/85/21/1424118521.db2.gz	YDHINSIMLKHJSB-RXMQYKEDSA-N	-1	1	195.182	-0.257	10	50		ABGEMM
O=C(CCCl)NCc1nnn[n-]1	44931103	1424231636	/nfs/dbraw/zinc/23/16/36/1424231636.db2.gz	JWICGJWKYAYZAD-UHFFFAOYSA-N	-1	1	189.606	-0.555	10	50		ABGEMM
O=C(CCl)NCCc1nnn[n-]1	39435625	1424509990	/nfs/dbraw/zinc/50/99/90/1424509990.db2.gz	CYNKALVYDROYJU-UHFFFAOYSA-N	-1	1	189.606	-0.903	10	50		ABGEMM
S=C=NCCc1nnn[n-]1	306404159	1424664711	/nfs/dbraw/zinc/66/47/11/1424664711.db2.gz	VGXLVZOASQXOQK-UHFFFAOYSA-N	-1	1	155.186	-0.155	10	50		ABGEMM
CNC(SC)=C(C#N)c1nn[n-]n1	306967673	1424674566	/nfs/dbraw/zinc/67/45/66/1424674566.db2.gz	GVNGPXWESMUCRF-XQRVVYSFSA-N	-1	1	196.239	-0.026	10	50		ABGEMM
CC(C)[C@H](N=C=O)C(=O)c1nn[n-]n1	238191169	1424756966	/nfs/dbraw/zinc/75/69/66/1424756966.db2.gz	YDHINSIMLKHJSB-YFKPBYRVSA-N	-1	1	195.182	-0.257	10	50		ABGEMM
O=C(CCCl)Nc1nnn[n-]1	5975469	1424987850	/nfs/dbraw/zinc/98/78/50/1424987850.db2.gz	ZBORQFMARBBGOX-UHFFFAOYSA-N	-1	1	175.579	-0.233	10	50		ABGEMM
O=C(NCc1nnn[n-]1)OCCl	692834350	1429869575	/nfs/dbraw/zinc/86/95/75/1429869575.db2.gz	PUIRZCDPHKVMMZ-UHFFFAOYSA-N	-1	1	191.578	-0.378	10	50		ABGEMM