smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)CNC(=O)[C@@H](CCC(=O)N(C)[O-])NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000005579164	204141114	/nfs/dbraw/zinc/14/11/14/204141114.db2.gz	DQOPZUQUGTUCSS-NXEZZACHSA-N	-1	3	390.393	-2.030	1	30		GAEFHM
CCOC(=O)CNC(=O)[C@H](CCC(=O)N[O-])NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000005579214	206619999	/nfs/dbraw/zinc/61/99/99/206619999.db2.gz	KYGNJBZEMHUOCT-BDAKNGLRSA-N	-1	3	376.366	-2.372	1	30		GAEFHM
C#C[C@]1(CO)O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000005828063	209142758	/nfs/dbraw/zinc/14/27/58/209142758.db2.gz	MTEFHMSUCAQLCL-VAOFZXAKSA-N	-1	3	378.122	-1.215	1	30		GAEFHM
C[C@@H]1O[C@@H](OC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1/N=C(\N)C(=O)[O-]	ZINC000013783511	525605032	/nfs/dbraw/zinc/60/50/32/525605032.db2.gz	PVTHJAPFENJVNC-KULQABOCSA-N	-1	3	379.366	-4.538	1	30		GAEFHM
C[C@H]1O[C@@H](OC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1/N=C(\N)C(=O)[O-]	ZINC000013783512	525057632	/nfs/dbraw/zinc/05/76/32/525057632.db2.gz	PVTHJAPFENJVNC-OZFQFZMOSA-N	-1	3	379.366	-4.538	1	30		GAEFHM
COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804589	210092516	/nfs/dbraw/zinc/09/25/16/210092516.db2.gz	RYRSPABEKSPRKC-GFCCVEGCSA-N	-1	3	393.443	-1.165	1	30		GAEFHM
COc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835722	207003096	/nfs/dbraw/zinc/00/30/96/207003096.db2.gz	ZEDSMYWEJHIELA-JOYOIKCWSA-N	-1	3	393.443	-1.119	1	30		GAEFHM
N=C1N[C@@H](COC(=O)[N-]S(=O)(=O)[O-])[C@@H]2NC(=[NH2+])N[C@]23N1C[C@H](O)C3(O)O	ZINC000040430294	205065899	/nfs/dbraw/zinc/06/58/99/205065899.db2.gz	OWPNZRSEHXXIHR-LJRZAWCWSA-N	-1	3	395.354	-5.033	1	30		GAEFHM
C=C[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998783	212056721	/nfs/dbraw/zinc/05/67/21/212056721.db2.gz	SDTSYSCSVROVIV-PMEHFWSRSA-N	-1	3	398.372	-3.125	1	30		GAEFHM
C=C[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998785	212057205	/nfs/dbraw/zinc/05/72/05/212057205.db2.gz	SDTSYSCSVROVIV-JMYSWPCSSA-N	-1	3	398.372	-3.125	1	30		GAEFHM
C=C[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998787	206208187	/nfs/dbraw/zinc/20/81/87/206208187.db2.gz	SDTSYSCSVROVIV-XZBKTGBUSA-N	-1	3	398.372	-3.125	1	30		GAEFHM
N=C1N[C@@H]2[C@@H](COC(=O)[N-]S(=O)(=O)[O-])NC(=[NH2+])N3CCC(O)(O)[C@@]23N1	ZINC000085847722	291092601	/nfs/dbraw/zinc/09/26/01/291092601.db2.gz	JKKCSFJSULZNDN-FJNYAOGASA-N	-1	3	379.355	-3.795	1	30	endogenous,in-man	GAEFHM