smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N([O-])CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN([O-])C(C)=O)C(=O)[O-]	ZINC000013373116	291420387	/nfs/dbraw/zinc/42/03/87/291420387.db2.gz	BPEXJHGGARTCIR-UHFFFAOYSA-N	-3	3	476.527	-0.369	40	30	biogenic,in-vitro	JBEBHL
CC(=O)N([O-])CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(C)=O)C(=O)[O-]	ZINC000013373116	291420386	/nfs/dbraw/zinc/42/03/86/291420386.db2.gz	BPEXJHGGARTCIR-UHFFFAOYSA-N	-2	3	476.527	-0.369	40	30	biogenic,in-vitro	JBEBHL
C=C1[C@H](O)C[C@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc([O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000049601751	560083616	/nfs/dbraw/zinc/08/36/16/560083616.db2.gz	AEYUKLGVHVHAGC-QPODAQIVSA-N	-2	3	494.449	-0.749	40	30	biogenic,in-vitro	JBEBHL
C=C1[C@@H](O)C[C@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc([O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000049601752	291419440	/nfs/dbraw/zinc/41/94/40/291419440.db2.gz	AEYUKLGVHVHAGC-DIPNPIQHSA-N	-2	3	494.449	-0.749	40	30	biogenic,in-vitro	JBEBHL
C=C1[C@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc([O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000049601754	291420041	/nfs/dbraw/zinc/42/00/41/291420041.db2.gz	AEYUKLGVHVHAGC-MAAPGBPZSA-N	-2	3	494.449	-0.749	40	30	biogenic,in-vitro	JBEBHL
C=C1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc([O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000049601757	560083710	/nfs/dbraw/zinc/08/37/10/560083710.db2.gz	AEYUKLGVHVHAGC-JJOYARITSA-N	-2	3	494.449	-0.749	40	30	biogenic,in-vitro	JBEBHL
CN(C)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000100349563	1067643792	/nfs/dbraw/zinc/64/37/92/1067643792.db2.gz	IQIPCMYBFDOLBO-BQSVYNEHSA-N	-2	3	472.498	-0.388	40	30		JBEBHL
CN(C)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000101792349	1067672704	/nfs/dbraw/zinc/67/27/04/1067672704.db2.gz	IQIPCMYBFDOLBO-DMNANLGYSA-N	-2	3	472.498	-0.388	40	30		JBEBHL
C=C1[C@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc([O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	ZINC000106007565	560045594	/nfs/dbraw/zinc/04/55/94/560045594.db2.gz	AEYUKLGVHVHAGC-DRTAPGDUSA-N	-2	3	494.449	-0.749	40	30	biogenic,in-vitro	JBEBHL
C=C1[C@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc([O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	ZINC000106007568	560045590	/nfs/dbraw/zinc/04/55/90/560045590.db2.gz	AEYUKLGVHVHAGC-XETZUKCASA-N	-2	3	494.449	-0.749	40	30	biogenic,in-vitro	JBEBHL
CN(C)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000203184107	1068512785	/nfs/dbraw/zinc/51/27/85/1068512785.db2.gz	IQIPCMYBFDOLBO-URAOVROGSA-N	-2	3	472.498	-0.388	40	30		JBEBHL
C=C1[C@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc([O-])cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000253389025	560039482	/nfs/dbraw/zinc/03/94/82/560039482.db2.gz	AEYUKLGVHVHAGC-CVYIIKLHSA-N	-2	3	494.449	-0.749	40	30	biogenic,in-vitro	JBEBHL
CN(C)c1cc(N)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000257048165	1067708672	/nfs/dbraw/zinc/70/86/72/1067708672.db2.gz	IQIPCMYBFDOLBO-YMXKWUKDSA-N	-2	3	472.498	-0.388	40	30		JBEBHL