smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000013507582	555476514	/nfs/dbraw/zinc/47/65/14/555476514.db2.gz	OINNEUNVOZHBOX-MVRGCTHJSA-N	-2	1	450.449	6.358	40	0	in-vivo	JKABML
CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000013507582	555476520	/nfs/dbraw/zinc/47/65/20/555476520.db2.gz	OINNEUNVOZHBOX-MVRGCTHJSA-N	-2	1	450.449	6.358	40	0	in-vivo	JKABML
COc1c(Cc2ccccc2[O-])c([O-])c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1	ZINC000015122269	555878821	/nfs/dbraw/zinc/87/88/21/555878821.db2.gz	KDEMELRYKGOXDL-UHFFFAOYSA-N	-2	1	484.548	5.515	40	0	biogenic,in-vitro	JKABML
Cc1c(C(=O)[O-])cccc1-c1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])o1	ZINC000408634389	569985035	/nfs/dbraw/zinc/98/50/35/569985035.db2.gz	QOFZNXCODVCZQQ-ODLFYWEKSA-N	-2	1	481.917	5.610	40	0		JKABML
O=C([O-])c1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)c1	ZINC000003065892	554425096	/nfs/dbraw/zinc/42/50/96/554425096.db2.gz	RXALPQWBTGPDGS-UHFFFAOYSA-N	-2	1	488.521	5.230	40	0		JKABML
O=C([O-])/C(=C/c1cc(Br)cc(Br)c1[O-])Sc1nc2ccccc2[nH]1	ZINC000408632994	569984221	/nfs/dbraw/zinc/98/42/21/569984221.db2.gz	IQZNPVUCSMXRCR-MLPAPPSSSA-N	-2	1	470.142	5.011	40	0		JKABML
O=C([O-])C(=Cc1ccc(-c2cccc(C(=O)[O-])c2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1	ZINC000408633398	569984447	/nfs/dbraw/zinc/98/44/47/569984447.db2.gz	KIXSDEUDAQOQNS-WQRHYEAKSA-N	-2	1	467.890	5.301	40	0		JKABML
O=C([O-])/C(=C/c1cc(Br)cc(Br)c1[O-])Sc1nc2ccccc2o1	ZINC000408634625	569985256	/nfs/dbraw/zinc/98/52/56/569985256.db2.gz	SOVIDIPPOJCKFV-MLPAPPSSSA-N	-2	1	471.126	5.276	40	0		JKABML
COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])n1	ZINC000408634883	569985377	/nfs/dbraw/zinc/98/53/77/569985377.db2.gz	XPCLIYITVDDLSC-ODLFYWEKSA-N	-2	1	497.916	5.310	40	0		JKABML
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000013507586	555476540	/nfs/dbraw/zinc/47/65/40/555476540.db2.gz	OINNEUNVOZHBOX-KWBDAJKESA-N	-2	1	450.449	6.358	40	0	in-man	JKABML
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000013507586	555476543	/nfs/dbraw/zinc/47/65/43/555476543.db2.gz	OINNEUNVOZHBOX-KWBDAJKESA-N	-2	1	450.449	6.358	40	0	in-man	JKABML
O=C([O-])/C(=C/c1cc(Cl)cc(I)c1[O-])Sc1nc2ccccc2o1	ZINC000408632688	569984048	/nfs/dbraw/zinc/98/40/48/569984048.db2.gz	GXACKFYHZKBRBV-MLPAPPSSSA-N	-2	1	473.675	5.009	40	0		JKABML
Cc1cc(C(C)(C)C)cc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(C(=O)[O-])cc3)cc2)c1C	ZINC000008833752	554731203	/nfs/dbraw/zinc/73/12/03/554731203.db2.gz	ZXIJVYZYLNVQOP-UHFFFAOYSA-N	-2	1	480.586	5.352	40	0		JKABML
O=C([O-])c1cc(NC(=O)c2cc(Sc3nc4ccccc4[nH]3)c3ccccc3c2O)cc(C(=O)[O-])c1	ZINC000016525378	556142099	/nfs/dbraw/zinc/14/20/99/556142099.db2.gz	REIXPBHBPJHYCC-UHFFFAOYSA-N	-2	1	499.504	5.222	40	0		JKABML
CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000033999279	563111600	/nfs/dbraw/zinc/11/16/00/563111600.db2.gz	OINNEUNVOZHBOX-GJCDQOAASA-N	-2	1	450.449	6.358	40	0	in-vivo	JKABML
CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CO[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000033999279	563111602	/nfs/dbraw/zinc/11/16/02/563111602.db2.gz	OINNEUNVOZHBOX-GJCDQOAASA-N	-2	1	450.449	6.358	40	0	in-vivo	JKABML
COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])n1	ZINC000408633210	569984297	/nfs/dbraw/zinc/98/42/97/569984297.db2.gz	XDGXBICTAGJBGU-ODLFYWEKSA-N	-2	1	497.916	5.310	40	0		JKABML
O=C([O-])C(=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1	ZINC000408635354	569985625	/nfs/dbraw/zinc/98/56/25/569985625.db2.gz	ZTDGIDSJUOXRGD-WQRHYEAKSA-N	-2	1	467.890	5.301	40	0		JKABML
CC(C)(C)[C@@H]1CCc2oc3c(cc([N-]S(=O)(=O)c4cccc(C(=O)[O-])c4)c4ccccc34)c2C1	ZINC000008834335	554732020	/nfs/dbraw/zinc/73/20/20/554732020.db2.gz	XWMSKPRDFBVKCW-QGZVFWFLSA-N	-2	1	477.582	6.236	40	0		JKABML
O=C1C[C@@H](c2ccccc2)Oc2c(Cc3ccccc3[O-])c([O-])c(Cc3ccccc3O)c(O)c21	ZINC000013451339	555400922	/nfs/dbraw/zinc/40/09/22/555400922.db2.gz	WBZSDBHJYZORRP-VWLOTQADSA-N	-2	1	468.505	5.397	40	0	biogenic,in-vitro	JKABML
CC(C)(C)[C@H]1CCc2oc3c(cc([N-]S(=O)(=O)c4cccc(C(=O)[O-])c4)c4ccccc34)c2C1	ZINC000008834336	554732237	/nfs/dbraw/zinc/73/22/37/554732237.db2.gz	XWMSKPRDFBVKCW-KRWDZBQOSA-N	-2	1	477.582	6.236	40	0		JKABML
O=C([O-])C(=Cc1ccc(-c2ccccc2C(=O)[O-])o1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1	ZINC000408631953	569983368	/nfs/dbraw/zinc/98/33/68/569983368.db2.gz	BOWQEVMYHMVZKO-WQRHYEAKSA-N	-2	1	467.890	5.301	40	0		JKABML
COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])n1	ZINC000408632584	569983926	/nfs/dbraw/zinc/98/39/26/569983926.db2.gz	JSFWFZQUSYJSPE-ODLFYWEKSA-N	-2	1	497.916	5.310	40	0		JKABML
Cc1cc(C(=O)[O-])ccc1-c1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])o1	ZINC000408633691	569984732	/nfs/dbraw/zinc/98/47/32/569984732.db2.gz	LNRDCSUZOULDMT-ODLFYWEKSA-N	-2	1	481.917	5.610	40	0		JKABML
Cc1cccc(Sc2cc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c(O)c3ccccc23)n1	ZINC000016362451	556136375	/nfs/dbraw/zinc/13/63/75/556136375.db2.gz	VGWSKZGOHMMDIO-UHFFFAOYSA-N	-2	1	474.494	5.049	40	0		JKABML
Cc1ccc(C(=O)[O-])cc1-c1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])o1	ZINC000408634600	569985279	/nfs/dbraw/zinc/98/52/79/569985279.db2.gz	SFWZMCJLCRIYCF-ODLFYWEKSA-N	-2	1	481.917	5.610	40	0		JKABML
O=C([O-])c1ccc(-c2ccc(-c3nc4sc5c(c4c(=O)[n-]3)CCCCCC5)o2)cc1Cl	ZINC000408999782	570096068	/nfs/dbraw/zinc/09/60/68/570096068.db2.gz	SARMQKYSNYPCDC-UHFFFAOYSA-N	-2	1	454.935	6.335	40	0		JKABML