smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)c1csc(C(C#N)=C([O-])c2cccc(C(F)F)c2)n1	ZINC000177769016	337157276	/nfs/dbraw/zinc/15/72/76/337157276.db2.gz	LTPKBBYGGCXLFK-GFCCVEGCSA-N	-1	1	320.364	4.694	20	30		DJEDMM
CC(C)c1ccc(C(=O)Nc2ccc(C(C)(C)C#N)cc2)c([O-])c1	ZINC000436761898	338286107	/nfs/dbraw/zinc/28/61/07/338286107.db2.gz	AYVHIEPZLTXSSL-UHFFFAOYSA-N	-1	1	322.408	4.569	20	30		DJEDMM
N#Cc1cc(-c2ccccc2OCc2ccccc2)ccc1[O-]	ZINC000065341690	184325480	/nfs/dbraw/zinc/32/54/80/184325480.db2.gz	IHWSCPZESWKOGR-UHFFFAOYSA-N	-1	1	301.345	4.510	20	30		DJEDMM
C=C(C)C[C@H](C)c1nc(-c2cc(Cl)c([O-])c(OCC)c2)no1	ZINC000436875010	338291047	/nfs/dbraw/zinc/29/10/47/338291047.db2.gz	BQODMMXIKIBHPZ-JTQLQIEISA-N	-1	1	322.792	4.564	20	30		DJEDMM
CC(C)(C)c1cnc(C(C#N)=C([O-])c2cccc(Cl)c2)s1	ZINC000430588902	338109356	/nfs/dbraw/zinc/10/93/56/338109356.db2.gz	BBHFDTCBUKGLMV-GFCCVEGCSA-N	-1	1	318.829	4.584	20	30		DJEDMM
Cc1ccc(C)c(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)c1	ZINC000430587863	338109301	/nfs/dbraw/zinc/10/93/01/338109301.db2.gz	BCONIESVLUSHBT-AWEZNQCLSA-N	-1	1	312.438	4.548	20	30		DJEDMM
CC(C)c1csc(C(C#N)=C([O-])c2cccc(C(F)F)c2)n1	ZINC000177769002	337157283	/nfs/dbraw/zinc/15/72/83/337157283.db2.gz	LTPKBBYGGCXLFK-LBPRGKRZSA-N	-1	1	320.364	4.694	20	30		DJEDMM
CC(C)c1csc(C(C#N)=C([O-])c2cccc3ccccc32)n1	ZINC000080451257	341273620	/nfs/dbraw/zinc/27/36/20/341273620.db2.gz	HXNFLOLQBXOZJV-INIZCTEOSA-N	-1	1	320.417	4.910	20	30		DJEDMM
Cc1cc(C)cc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)c1	ZINC000430586934	338109194	/nfs/dbraw/zinc/10/91/94/338109194.db2.gz	UKYPQPFACFQBCL-AWEZNQCLSA-N	-1	1	312.438	4.548	20	30		DJEDMM
Cc1cc(C)cc(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)c1	ZINC000430586938	338109304	/nfs/dbraw/zinc/10/93/04/338109304.db2.gz	UKYPQPFACFQBCL-CQSZACIVSA-N	-1	1	312.438	4.548	20	30		DJEDMM
C=CCCc1ccccc1NC(=O)Nc1ccc([O-])c(Cl)c1	ZINC000505050832	340160065	/nfs/dbraw/zinc/16/00/65/340160065.db2.gz	GMCRDVHCYJKVSM-UHFFFAOYSA-N	-1	1	316.788	4.808	20	30		DJEDMM
COc1cc(C(=O)NC(C)(C)CC(C)(C)C)cc(Cl)c1[O-]	ZINC000330697321	334800504	/nfs/dbraw/zinc/80/05/04/334800504.db2.gz	KLGDARJMCRZOBP-UHFFFAOYSA-N	-1	1	313.825	4.574	20	30		DJEDMM
C=C(C)C[C@@H](C)c1nc(-c2cc(Cl)c([O-])c(OCC)c2)no1	ZINC000436875011	338291109	/nfs/dbraw/zinc/29/11/09/338291109.db2.gz	BQODMMXIKIBHPZ-SNVBAGLBSA-N	-1	1	322.792	4.564	20	30		DJEDMM
C=CCc1cccc(C(C)C)c1NC(=O)c1cc(F)ccc1[O-]	ZINC000436993156	338297224	/nfs/dbraw/zinc/29/72/24/338297224.db2.gz	YXMMSKQIGCJBRL-UHFFFAOYSA-N	-1	1	313.372	4.636	20	30		DJEDMM
CC(C)c1csc(C(C#N)=C([O-])c2ccc3ccccc3c2)n1	ZINC000080452529	341273589	/nfs/dbraw/zinc/27/35/89/341273589.db2.gz	AITMUALBZKNVLY-MRXNPFEDSA-N	-1	1	320.417	4.910	20	30		DJEDMM
CC(C)c1csc(C(C#N)=C([O-])c2cccc3ccccc32)n1	ZINC000080451260	341273563	/nfs/dbraw/zinc/27/35/63/341273563.db2.gz	HXNFLOLQBXOZJV-MRXNPFEDSA-N	-1	1	320.417	4.910	20	30		DJEDMM
Cc1ccc(C)c(C([O-])=C(C#N)c2ncc(C(C)(C)C)s2)c1	ZINC000430587864	338109228	/nfs/dbraw/zinc/10/92/28/338109228.db2.gz	BCONIESVLUSHBT-CQSZACIVSA-N	-1	1	312.438	4.548	20	30		DJEDMM
CC(C)c1csc(C(C#N)=C([O-])c2ccc3ccccc3c2)n1	ZINC000080452525	341273614	/nfs/dbraw/zinc/27/36/14/341273614.db2.gz	AITMUALBZKNVLY-INIZCTEOSA-N	-1	1	320.417	4.910	20	30		DJEDMM