smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(c1ccc(Nc2c3ccccc3nc3ccccc32)cc1)S(C)(=O)=O	ZINC000005140739	204113298	/nfs/dbraw/zinc/11/32/98/204113298.db2.gz	AHTUOFVSFITANV-UHFFFAOYSA-N	0	3	377.469	4.527	1	10		GJCFHN
Cc1c(CN2CCN(C)CC2)cc(-c2ccc(F)cc2)n1-c1cccc(C)c1	ZINC000036471726	205018302	/nfs/dbraw/zinc/01/83/02/205018302.db2.gz	PSLILFTYKWTUAD-UHFFFAOYSA-N	0	3	377.507	4.648	1	10		GJCFHN
[O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[NH2+]C12CC3CC(CC(C3)C1)C2	ZINC000014984114	210141207	/nfs/dbraw/zinc/14/12/07/210141207.db2.gz	KBRABGUMXFTYRG-UHFFFAOYSA-N	0	3	377.484	4.846	1	10		GJCFHN
COc1cccc2c1c(O)cc(C)c2-c1c(O)cc([O-])c2c1C[C@@H](C)[NH2+][C@@H]2C	ZINC000095486195	291142045	/nfs/dbraw/zinc/14/20/45/291142045.db2.gz	FOCDXOFHJIRQRW-CHWSQXEVSA-N	0	3	379.456	4.536	1	10	biogenic,in-vitro	GJCFHN
Cc1c(CN2CCN(C)CC2)cc(-c2ccc(F)cc2)n1-c1ccccc1C	ZINC000036471727	205017744	/nfs/dbraw/zinc/01/77/44/205017744.db2.gz	NAVRSZCBODQZNP-UHFFFAOYSA-N	0	3	377.507	4.648	1	10		GJCFHN
Oc1cc2c(cc1O)[C@@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC2	ZINC000011422320	204345552	/nfs/dbraw/zinc/34/55/52/204345552.db2.gz	OXDZNWCUNBBTAP-CQSZACIVSA-N	0	3	391.311	4.565	1	10		GJCFHN
COc1cc2nc3c(cc2c(C[NH+]2CCCC2)c1[O-])CSc1ccc(F)cc1-3	ZINC000043078613	205082519	/nfs/dbraw/zinc/08/25/19/205082519.db2.gz	SWFCHYAKDPNNNU-UHFFFAOYSA-N	0	3	396.487	4.957	1	10		GJCFHN
COc1cc(C)cc2c1c(O)cc(C)c2-c1c(O)cc([O-])c2c1C[C@@H](C)[NH2+][C@@H]2C	ZINC000095486143	291141590	/nfs/dbraw/zinc/14/15/90/291141590.db2.gz	QWEIHUARSAMIEW-ZIAGYGMSSA-N	0	3	393.483	4.844	1	10	biogenic,in-vitro	GJCFHN
CCCCN1CCc2c3ccc4cc(O)c(OC)cc4c3c(OC)c(O)c2C1	ZINC000039097853	205040860	/nfs/dbraw/zinc/04/08/60/205040860.db2.gz	XLVUNDMFFLQJMP-UHFFFAOYSA-N	0	3	381.472	4.580	1	10	in-vivo	GJCFHN
CC(=O)OC1CC[NH+]([C@H](c2ccc(C)cc2)c2c([O-])ccc3ccccc32)CC1	ZINC000072180502	211082291	/nfs/dbraw/zinc/08/22/91/211082291.db2.gz	IVOHJWONGBYPBH-RUZDIDTESA-N	0	3	389.495	4.971	1	10		GJCFHN
COc1cc(C)c(-c2c(O)cc([O-])c3c2C[C@H](C)[N@H+](C)[C@@H]3C)c2cccc(O)c12	ZINC000095486164	291141594	/nfs/dbraw/zinc/14/15/94/291141594.db2.gz	OXCYAWQTEUVBOF-UONOGXRCSA-N	0	3	393.483	4.878	1	10	biogenic,in-vitro	GJCFHN
COc1cc(C)c(-c2c(O)cc([O-])c3c2C[C@H](C)[N@@H+](C)[C@@H]3C)c2cccc(O)c12	ZINC000095486164	291141595	/nfs/dbraw/zinc/14/15/95/291141595.db2.gz	OXCYAWQTEUVBOF-UONOGXRCSA-N	0	3	393.483	4.878	1	10	biogenic,in-vitro	GJCFHN
Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccccc1	ZINC000022035236	209238410	/nfs/dbraw/zinc/23/84/10/209238410.db2.gz	SOLADHUNVIQDNM-UHFFFAOYSA-N	0	3	379.935	4.854	1	10		GJCFHN
Cc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc21	ZINC000005138872	204113908	/nfs/dbraw/zinc/11/39/08/204113908.db2.gz	BZHJXUUKGJNTKL-UHFFFAOYSA-N	0	3	377.469	4.812	1	10		GJCFHN
CC(=O)O[C@@H]1c2ccc(CN(C)C)n2-c2ccccc2S[C@@H]1c1ccccc1	ZINC000013757071	210087637	/nfs/dbraw/zinc/08/76/37/210087637.db2.gz	KCEKMNJYZIZWOQ-DHIUTWEWSA-N	0	3	392.524	4.990	1	10		GJCFHN
Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(N)cc3)ccc2n1	ZINC000013835523	210093935	/nfs/dbraw/zinc/09/39/35/210093935.db2.gz	PFIFPQFMXOXEOF-UHFFFAOYSA-N	0	3	398.466	4.539	1	10		GJCFHN
COc1cccc(O)c1CN1CCC[C@H](C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000012315001	207288154	/nfs/dbraw/zinc/28/81/54/207288154.db2.gz	TYWFLGNJKJLSCT-HNNXBMFYSA-N	0	3	393.405	4.515	3	10		GJCFHN
COc1cccc(O)c1CN1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1	ZINC000012315000	221180065	/nfs/dbraw/zinc/18/00/65/221180065.db2.gz	TYWFLGNJKJLSCT-OAHLLOKOSA-N	0	3	393.405	4.515	3	10		GJCFHN
CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1F	ZINC000026935919	207320884	/nfs/dbraw/zinc/32/08/84/207320884.db2.gz	IVTHGDVJTLMHTC-UHFFFAOYSA-N	0	3	381.432	4.642	1	10		GJCFHN
Cc1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1	ZINC000005138902	220834947	/nfs/dbraw/zinc/83/49/47/220834947.db2.gz	MIQXPRFXQPFOSN-UHFFFAOYSA-N	0	3	377.469	4.812	1	10		GJCFHN
Oc1cc2c(cc1O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC2	ZINC000011422321	221115502	/nfs/dbraw/zinc/11/55/02/221115502.db2.gz	OXDZNWCUNBBTAP-AWEZNQCLSA-N	0	3	391.311	4.565	1	10		GJCFHN
CC(=O)OC1CC[NH+]([C@H](c2ccc(F)cc2)c2c([O-])ccc3ccccc32)CC1	ZINC000072180726	207989739	/nfs/dbraw/zinc/98/97/39/207989739.db2.gz	YCZOUVCOTZBMOL-XMMPIXPASA-N	0	3	393.458	4.801	1	10		GJCFHN
CC(=O)OC1CC[NH+]([C@@H](c2ccc(C)cc2)c2c([O-])ccc3ccccc32)CC1	ZINC000072180501	222216300	/nfs/dbraw/zinc/21/63/00/222216300.db2.gz	IVOHJWONGBYPBH-VWLOTQADSA-N	0	3	389.495	4.971	1	10		GJCFHN