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(C)C1CCN(C(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CC1	ZINC000072311887	556592687	/nfs/dbraw/zinc/59/26/87/556592687.db2.gz	YJSKVNHDAULBAA-UHFFFAOYSA-N	-2	1	437.543	2.337	50	10		IECAML
Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)C(F)(F)F)cc2)cc1C(N)=O	ZINC000170617695	569146924	/nfs/dbraw/zinc/14/69/24/569146924.db2.gz	UGMLIQCDKXUCQL-UHFFFAOYSA-N	-2	1	437.421	2.156	50	10		IECAML
Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000009933354	132331926	/nfs/dbraw/zinc/33/19/26/132331926.db2.gz	CDFPGMNUHUVMRY-GZTJUZNOSA-N	-2	1	448.460	2.416	50	10		IECAML
COc1cccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c1OCc1cccc(C(=O)[O-])c1	ZINC000008722228	556203429	/nfs/dbraw/zinc/20/34/29/556203429.db2.gz	PDJNYKVQBIKSFE-XNTDXEJSSA-N	-2	1	426.450	2.229	50	10		IECAML
COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C(=O)[N-]C1=S	ZINC000002126821	555745939	/nfs/dbraw/zinc/74/59/39/555745939.db2.gz	JKHQNIAUCRTAJR-GZTJUZNOSA-N	-2	1	427.482	2.065	50	10		IECAML
O=C1NCCc2ccc(S(=O)(=O)[N-]c3ccc([N-]S(=O)(=O)C(F)(F)F)cc3)cc21	ZINC000170610504	569145000	/nfs/dbraw/zinc/14/50/00/569145000.db2.gz	GZONGSCIOPVEFN-UHFFFAOYSA-N	-2	1	449.432	2.035	50	10		IECAML
O=C([O-])c1ccc(COc2ccc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2Br)cc1	ZINC000001199155	555677963	/nfs/dbraw/zinc/67/79/63/555677963.db2.gz	MTAUYWFSOFYAIF-UHFFFAOYSA-N	-2	1	445.225	2.476	50	10		IECAML
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2Br)cc1	ZINC000001199155	555677964	/nfs/dbraw/zinc/67/79/64/555677964.db2.gz	MTAUYWFSOFYAIF-UHFFFAOYSA-N	-2	1	445.225	2.476	50	10		IECAML
O=C1[N-]C(=S)SC1=CNCCCCCCCCNC=C1SC(=S)[N-]C1=O	ZINC000210102871	557509648	/nfs/dbraw/zinc/50/96/48/557509648.db2.gz	INVFAJQOUUBKOL-WGDLNXRISA-N	-2	1	430.646	2.485	50	10		IECAML
O=C1[N-]C(=S)SC1=CNCCCCCCCCNC=C1SC(=S)[N-]C1=O	ZINC000210102839	557509707	/nfs/dbraw/zinc/50/97/07/557509707.db2.gz	INVFAJQOUUBKOL-DSOJMZEYSA-N	-2	1	430.646	2.485	50	10		IECAML
O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2\C(=O)[N-]C(=O)NC2=O)cc1	ZINC000001135495	568662101	/nfs/dbraw/zinc/66/21/01/568662101.db2.gz	QCBLNAAEEUWGQD-UHFFFAOYSA-N	-2	1	445.225	2.476	50	10		IECAML
O=C([O-])c1ccc(COc2ccc(Br)cc2/C=C2/C(=O)[N-]C(=O)NC2=O)cc1	ZINC000001135495	568662106	/nfs/dbraw/zinc/66/21/06/568662106.db2.gz	QCBLNAAEEUWGQD-UHFFFAOYSA-N	-2	1	445.225	2.476	50	10		IECAML