smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c2nc(NN=C3C(=O)N(C)C(=O)N(C)C3=O)n(CCCOc3ccccc3)c2c(=O)[nH]c1=O	ZINC000009849193	527123291	/nfs/dbraw/zinc/12/32/91/527123291.db2.gz	XNNQRBHIBGCTDP-UHFFFAOYSA-N	0	2	482.457	-0.289	50	30		JBEALN
COc1ccc(CCn2c(NN=C3C(=O)N(C)C(=O)N(C)C3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000009849197	523986021	/nfs/dbraw/zinc/98/60/21/523986021.db2.gz	DBWOTYCRRCLFOO-UHFFFAOYSA-N	0	2	482.457	-0.507	50	30		JBEALN
Cn1c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	ZINC000009849204	527076032	/nfs/dbraw/zinc/07/60/32/527076032.db2.gz	BHLNQYVWCNNTIL-UHFFFAOYSA-N	0	2	452.431	-0.700	50	30		JBEALN
Cn1c2nc(NN=C3C(=O)N(C)C(=O)N(C)C3=O)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000009849205	527123051	/nfs/dbraw/zinc/12/30/51/527123051.db2.gz	BPFSJUOZJRTKHE-UHFFFAOYSA-N	0	2	452.431	-0.700	50	30		JBEALN
Cn1c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C	ZINC000010272110	527074655	/nfs/dbraw/zinc/07/46/55/527074655.db2.gz	OEIMDZWPSYDEJF-UHFFFAOYSA-N	0	2	486.876	-0.046	50	30		JBEALN
C[NH+](C)c1cc(N)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000022016970	522122174	/nfs/dbraw/zinc/12/21/74/522122174.db2.gz	LRNDAPDRSWLZSE-IRDJJEOVSA-N	0	2	472.498	-0.231	50	30		JBEALN
C=C1c2cccc(O)c2C(=O)[C@]2(F)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000071769469	569697671	/nfs/dbraw/zinc/69/76/71/569697671.db2.gz	WDVAYRKSRAEARQ-QXWMMVLTSA-N	0	2	460.414	-0.973	50	30		JBEALN
C=C1c2cccc(O)c2C(=O)[C@]2(F)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000071769470	569697722	/nfs/dbraw/zinc/69/77/22/569697722.db2.gz	WDVAYRKSRAEARQ-SLWGUWPJSA-N	0	2	460.414	-0.973	50	30		JBEALN
C=C1c2cccc(O)c2C(=O)[C@@]2(F)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000071769471	569697654	/nfs/dbraw/zinc/69/76/54/569697654.db2.gz	WDVAYRKSRAEARQ-FSVUJOFVSA-N	0	2	460.414	-0.973	50	30		JBEALN
C=C1c2cccc(O)c2C(=O)[C@@]2(F)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000071769472	569697707	/nfs/dbraw/zinc/69/77/07/569697707.db2.gz	WDVAYRKSRAEARQ-MVYQRWRFSA-N	0	2	460.414	-0.973	50	30		JBEALN
C[C@H]1c2ccc(N)c(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@H]21	ZINC000095616382	569728262	/nfs/dbraw/zinc/72/82/62/569728262.db2.gz	USMLMJGLDDOVEI-LFJSWFSZSA-N	0	2	459.455	-0.765	50	30		JBEALN
C[C@H]1c2ccc(N)c(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@H]21	ZINC000095616383	569728200	/nfs/dbraw/zinc/72/82/00/569728200.db2.gz	USMLMJGLDDOVEI-QOULFKOMSA-N	0	2	459.455	-0.765	50	30		JBEALN
C[C@H]1c2ccc(N)c(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000095616384	569728253	/nfs/dbraw/zinc/72/82/53/569728253.db2.gz	USMLMJGLDDOVEI-PLYBKPSTSA-N	0	2	459.455	-0.765	50	30		JBEALN
C[C@H]1c2ccc(N)c(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@H]3[C@@H](O)[C@@H]21	ZINC000095616385	569728238	/nfs/dbraw/zinc/72/82/38/569728238.db2.gz	USMLMJGLDDOVEI-HQBWBSHNSA-N	0	2	459.455	-0.765	50	30		JBEALN