smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2[nH]c3c(nc([O-])n(/N=C/c4c([O-])cc(Br)cc4Br)c3=O)c2c1	ZINC000008738680	553131037	/nfs/dbraw/zinc/13/10/37/553131037.db2.gz	IENTXKDUVHINEA-QPSGOUHRSA-N	-2	1	508.126	3.705	50	30		KHEAML
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000032985227	553885940	/nfs/dbraw/zinc/88/59/40/553885940.db2.gz	LDCZNQNRYZHOPN-UHFFFAOYSA-N	-2	1	507.616	3.893	50	30		KHEAML
CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000032985234	553885894	/nfs/dbraw/zinc/88/58/94/553885894.db2.gz	PCPLPHDWJZWKNV-UHFFFAOYSA-N	-2	1	521.643	3.968	50	30		KHEAML
Cc1c(CN(CC(=O)[O-])CC(=O)[O-])c(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)OS(=O)(=O)c2ccccc21	ZINC000095738315	553711261	/nfs/dbraw/zinc/71/12/61/553711261.db2.gz	KIHCHVIVBXSLBU-UHFFFAOYSA-N	-3	1	756.827	3.915	50	30		KHEAML
N#CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(Br)cc4)ccc3n2)CC1	ZINC000102314159	554910563	/nfs/dbraw/zinc/91/05/63/554910563.db2.gz	XWSFOBYGWKJYPA-UHFFFAOYSA-N	-2	1	544.431	3.532	50	30		KHEAML
CN(C)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000254312992	1066844195	/nfs/dbraw/zinc/84/41/95/1066844195.db2.gz	WIAKVATUJOKSHW-UHFFFAOYSA-N	-2	1	528.503	3.514	50	30		KHEAML
Nc1c(-c2nc3ccccc3s2)c([O-])cn1N=Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)o1	ZINC000254818035	1066852873	/nfs/dbraw/zinc/85/28/73/1066852873.db2.gz	BCJNDOIKCMLPNI-UHFFFAOYSA-N	-2	1	557.617	3.693	50	30		KHEAML
Cn1c2ccc([C@@H](CC(=O)[O-])c3c4c(ccc3[O-])C(=O)/C(=C/c3ccc5c(c3)OCCO5)O4)cc2n(C)c1=O	ZINC000263585348	572118274	/nfs/dbraw/zinc/11/82/74/572118274.db2.gz	HRJTVVOPJGDDMN-HUTJOEHLSA-N	-2	1	528.517	3.577	50	30		KHEAML
Cn1c2ccc([C@H](CC(=O)[O-])c3c4c(ccc3[O-])C(=O)/C(=C/c3ccc5c(c3)OCCO5)O4)cc2n(C)c1=O	ZINC000263585349	572118126	/nfs/dbraw/zinc/11/81/26/572118126.db2.gz	HRJTVVOPJGDDMN-SSVUZXLWSA-N	-2	1	528.517	3.577	50	30		KHEAML
COc1ccc(/C=C2\Oc3c(ccc([O-])c3[C@@H](CC(=O)[O-])c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c(OC)c1	ZINC000604404045	1066506574	/nfs/dbraw/zinc/50/65/74/1066506574.db2.gz	ADEDLQMAAZNEPD-BTMMFNIDSA-N	-2	1	530.533	3.823	50	30		KHEAML
COc1ccc(/C=C2\Oc3c(ccc([O-])c3[C@H](CC(=O)[O-])c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c(OC)c1	ZINC000604404046	1066506692	/nfs/dbraw/zinc/50/66/92/1066506692.db2.gz	ADEDLQMAAZNEPD-HRGKPLJHSA-N	-2	1	530.533	3.823	50	30		KHEAML
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3cc(-c4nnn(C(C)C)n4)ccc3O)C1=O)O2	ZINC000822288999	1066510776	/nfs/dbraw/zinc/51/07/76/1066510776.db2.gz	JDDMLDADIRUZLQ-JVELKTRGSA-N	-2	1	545.552	3.621	50	30		KHEAML