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-])C[C@@H](c1ccccc1)c1cc(I)c([O-])c(I)c1	ZINC000013529963	562972156	/nfs/dbraw/zinc/97/21/56/562972156.db2.gz	FJMKBOARJDOGRW-NSHDSACASA-N	-2	0	494.066	4.208	10	0		JIAERL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](OS(=O)(=O)[O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000012495985	571694839	/nfs/dbraw/zinc/69/48/39/571694839.db2.gz	DPVCTIYTPXYDMQ-BSWAIDMHSA-N	-2	0	472.644	4.305	10	0	endogenous,in-man	JIAERL
O=P([O-])([O-])NP(=O)(Oc1ccc(Br)cc1)Oc1ccc(Br)cc1	ZINC000003172388	194234393	/nfs/dbraw/zinc/23/43/93/194234393.db2.gz	IRRGJZLDVBAPIA-UHFFFAOYSA-N	-2	0	486.977	4.460	10	0		JIAERL
Cc1nn(C(=O)c2ccccc2)c([O-])c1C(c1c(C)[n-]n(C(=O)c2ccccc2)c1=O)c1ccccc1	ZINC000109417457	569860562	/nfs/dbraw/zinc/86/05/62/569860562.db2.gz	XAMCGKYCQITGPK-ZEQRLZLVSA-N	-2	0	492.535	4.120	10	0		JIAERL
O=C([O-])C[C@H](c1ccccc1)c1cc(I)c([O-])c(I)c1	ZINC000013529966	562972147	/nfs/dbraw/zinc/97/21/47/562972147.db2.gz	FJMKBOARJDOGRW-LLVKDONJSA-N	-2	0	494.066	4.208	10	0		JIAERL
COc1ccc(C(=O)[O-])cc1Nc1cnn(C23C[C@@H]4C[C@@H](CC(CC(=O)[O-])(C4)C2)C3)c(=O)c1Cl	ZINC000002226949	554103841	/nfs/dbraw/zinc/10/38/41/554103841.db2.gz	TYDIIKGGAVNNMV-MJGNDDOPSA-N	-2	0	487.940	4.117	10	0		JIAERL
Cc1nn(C(=O)c2ccccc2)c([O-])c1C(c1c(C)[n-]n(C(=O)c2ccccc2)c1=O)c1ccccc1	ZINC000032106866	556418218	/nfs/dbraw/zinc/41/82/18/556418218.db2.gz	XAMCGKYCQITGPK-DNQXCXABSA-N	-2	0	492.535	4.120	10	0		JIAERL
O=C(c1cc(Cl)cc(Cl)c1[O-])N1CCN(C(=O)c2cc(Cl)cc(Cl)c2[O-])CC1	ZINC000048524541	569846131	/nfs/dbraw/zinc/84/61/31/569846131.db2.gz	GBLMCXPJLBAVIT-UHFFFAOYSA-N	-2	0	464.132	4.310	10	0		JIAERL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000012495995	571694919	/nfs/dbraw/zinc/69/49/19/571694919.db2.gz	WHMOBEGYTDWMIG-BSWAIDMHSA-N	-2	0	472.644	4.305	10	0	endogenous,in-man	JIAERL
CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1	ZINC000002187926	562924845	/nfs/dbraw/zinc/92/48/45/562924845.db2.gz	MBPCOZNDZPACJM-UHFFFAOYSA-N	-2	0	483.521	4.305	10	0		JIAERL
Cc1cc(C(c2cc(C)c(O)c(C(=O)[O-])c2)c2cc(C)c(O)c(C(=O)[O-])c2)cc(C(=O)[O-])c1O	ZINC000005812460	562935016	/nfs/dbraw/zinc/93/50/16/562935016.db2.gz	PLBNGKSYVOQQDX-UHFFFAOYSA-N	-3	0	466.442	4.003	10	0		JIAERL
COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(Cc3ccccc3)CC2)cc1	ZINC000035479651	525076727	/nfs/dbraw/zinc/07/67/27/525076727.db2.gz	DLWDUUWJBMQWQI-UHFFFAOYSA-N	-2	0	481.574	4.048	10	0		JIAERL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(C)=O)C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000004099096	562932295	/nfs/dbraw/zinc/93/22/95/562932295.db2.gz	BGGYAYMMFYBWEX-JUKXXMENSA-N	-2	0	481.655	4.489	10	0	in-vitro	JIAERL