smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CC[C@H](NC(=O)CC[C@@H](NC(=O)c1ccc(/N=N/c2ccccc2)cc1)C(=O)[O-])C(=O)[O-]	ZINC000028877007	563084462	/nfs/dbraw/zinc/08/44/62/563084462.db2.gz	SHKMLDXOUBTMDK-OPVAJGKRSA-N	-3	0	484.465	2.499	1	10		JECFRL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O	ZINC000035937254	563121449	/nfs/dbraw/zinc/12/14/49/563121449.db2.gz	DEMVYVPKDYOXHF-UHFFFAOYSA-N	-2	0	474.472	2.281	1	10		JECFRL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O	ZINC000040972431	563161246	/nfs/dbraw/zinc/16/12/46/563161246.db2.gz	FRCFIFJAGOXKPG-UHFFFAOYSA-N	-2	0	474.472	2.281	1	10		JECFRL
Nc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc(C(=O)[O-])c1	ZINC000040431006	563143707	/nfs/dbraw/zinc/14/37/07/563143707.db2.gz	ADIFFDVVLPNKRZ-UHFFFAOYSA-N	-2	0	453.432	2.315	1	10		JECFRL
O=C([O-])CN1C(=O)/C(=C/c2ccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)s2)SC1=S	ZINC000013678230	562983738	/nfs/dbraw/zinc/98/37/38/562983738.db2.gz	YWMLTQGMYQMDLV-UIYSNZQUSA-N	-2	0	486.599	2.320	1	10		JECFRL
CC1=NC(=NNc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C2=C(CO[P@@](=O)([O-])OC2)C1=O	ZINC000013555412	562973739	/nfs/dbraw/zinc/97/37/39/562973739.db2.gz	GGJCEYXTBFQGRQ-WUKNDPDISA-N	-3	0	495.384	2.152	1	10		JECFRL
O=C([O-])CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(/N=N/c2ccccc2)cc1)C(=O)[O-])C(=O)[O-]	ZINC000028877000	563084483	/nfs/dbraw/zinc/08/44/83/563084483.db2.gz	SHKMLDXOUBTMDK-CPVFFCESSA-N	-3	0	484.465	2.499	1	10		JECFRL
COc1cc(/C=C/C(=O)[O-])ccc1OCCOc1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1OC	ZINC000053014277	563204935	/nfs/dbraw/zinc/20/49/35/563204935.db2.gz	MNCLIHZNGQFFQS-XBXARRHUSA-N	-3	0	475.450	2.235	1	10		JECFRL
O=C([O-])COc1ccc(-c2ccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)o2)cc1C(=O)[O-]	ZINC000029044280	563092198	/nfs/dbraw/zinc/09/21/98/563092198.db2.gz	BOJMXXQNUQMFIH-NSIKDUERSA-N	-3	0	463.445	2.394	1	10		JECFRL
Cc1[n-]n(C(=O)c2ccc(O)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000049757449	563203277	/nfs/dbraw/zinc/20/32/77/563203277.db2.gz	LOTBGJBJYRKOGT-PZPYUUCDSA-N	-2	0	479.478	2.494	1	10		JECFRL
Cc1[n-]n(C(=O)c2ccc(N)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000049757224	563203300	/nfs/dbraw/zinc/20/33/00/563203300.db2.gz	ZBPCENUYBCEVJE-IRCXXISZSA-N	-2	0	478.494	2.370	1	10		JECFRL