smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1N1CCN([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1	ZINC000003662171	552407501	/nfs/dbraw/zinc/40/75/01/552407501.db2.gz	VDOWQWVTMRDQQN-UHFFFAOYSA-N	-1	3	509.426	2.382	10	0		KEAEHM
CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3cccs3)c2)C1	ZINC000033033279	553891990	/nfs/dbraw/zinc/89/19/90/553891990.db2.gz	VIODGJGBPDFUGU-GOSISDBHSA-N	-1	3	506.650	2.374	10	0		KEAEHM
CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3cccs3)c2)C1	ZINC000033033282	553892122	/nfs/dbraw/zinc/89/21/22/553892122.db2.gz	VIODGJGBPDFUGU-SFHVURJKSA-N	-1	3	506.650	2.374	10	0		KEAEHM
O=C(NCc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1	ZINC000035926787	554100960	/nfs/dbraw/zinc/10/09/60/554100960.db2.gz	NKEFJGQGNRCIMH-UHFFFAOYSA-N	-1	3	505.598	2.263	10	0		KEAEHM
CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(C(C)C)CC3)ccc1OCC)[n-]c2=O	ZINC000043219434	554298443	/nfs/dbraw/zinc/29/84/43/554298443.db2.gz	OJECJYBJIYAQBH-UHFFFAOYSA-N	-1	3	502.641	2.390	10	0		KEAEHM
O=C(OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)[C@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000072131179	553642586	/nfs/dbraw/zinc/64/25/86/553642586.db2.gz	FBENGCVQLDKVAT-FTEYMNFISA-N	-1	3	580.306	2.459	10	0	in-vitro	KEAEHM
O=C(OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000072131180	553642568	/nfs/dbraw/zinc/64/25/68/553642568.db2.gz	FBENGCVQLDKVAT-SOAMZJECSA-N	-1	3	580.306	2.459	10	0	in-vitro	KEAEHM
COC(=O)[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)occ(-c2ccc([O-])cc2)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077270154	553655742	/nfs/dbraw/zinc/65/57/42/553655742.db2.gz	BTSLGHUBFWIRFS-RKBVRRORSA-N	-1	3	628.539	2.163	10	0	in-vitro	KEAEHM
CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000150339146	571457279	/nfs/dbraw/zinc/45/72/79/571457279.db2.gz	OXLCJWGAUPPZQJ-CDZYAPIYSA-N	-1	3	670.668	2.040	10	0		KEAEHM
CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000150339147	571457252	/nfs/dbraw/zinc/45/72/52/571457252.db2.gz	OXLCJWGAUPPZQJ-VOLGIAAYSA-N	-1	3	670.668	2.040	10	0		KEAEHM
CC(=O)N[C@@H]1[C@@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000150339149	571457247	/nfs/dbraw/zinc/45/72/47/571457247.db2.gz	OXLCJWGAUPPZQJ-UJOBBMTQSA-N	-1	3	670.668	2.040	10	0		KEAEHM
CC(=O)N[C@@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000150339151	571457284	/nfs/dbraw/zinc/45/72/84/571457284.db2.gz	OXLCJWGAUPPZQJ-XNBFJONHSA-N	-1	3	670.668	2.040	10	0		KEAEHM
CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CN[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])CC(C)C	ZINC000226098254	572135372	/nfs/dbraw/zinc/13/53/72/572135372.db2.gz	LOHDEFSMLITXTG-VCAFKBFISA-N	-1	3	774.964	2.195	10	0	in-vitro	KEAEHM
CCCC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CN[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])CC(C)C	ZINC000226098269	572135330	/nfs/dbraw/zinc/13/53/30/572135330.db2.gz	LOHDEFSMLITXTG-PUNQDHHHSA-N	-1	3	774.964	2.195	10	0	in-vitro	KEAEHM
Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000299863925	562894001	/nfs/dbraw/zinc/89/40/01/562894001.db2.gz	QHWIGVDBCGDSQD-URXFXBBRSA-N	-1	3	501.543	2.390	10	0		KEAEHM