smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=NC(=NNc2cc(S(=O)(=O)[O-])ccc2Cl)C(COP(=O)([O-])[O-])=C(COP(=O)([O-])[O-])C1=O	ZINC000027104942	561839764	/nfs/dbraw/zinc/83/97/64/561839764.db2.gz	IANSGZBOXIJPDE-ISLYRVAYSA-N	-5	0	547.759	2.630	1	10		KFCFRL
O=C([O-])c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(=O)Nc4ccc(C(=O)[O-])cc4)C3=O)SC2=S)cc1	ZINC000028114920	561903629	/nfs/dbraw/zinc/90/36/29/561903629.db2.gz	YQVZUDNXFIOEIP-ISLYRVAYSA-N	-2	0	616.680	2.592	1	10		KFCFRL
O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc2c(c1)O[C@@H](C(=O)[O-])[C@@H](c1ccc(O)c(O)c1)O2	ZINC000038143855	291770523	/nfs/dbraw/zinc/77/05/23/291770523.db2.gz	KPKHMGUZUPELJC-ZPOOTWMUSA-N	-2	0	538.461	2.727	1	10	biogenic,in-vitro	KFCFRL
CC(=O)c1cc2c(=O)c3c(cc([O-])c(O)c3C(=O)[O-])oc2c(C(C)=O)c1C1=C([O-])c2c(cc(O)c(O)c2C(=O)[O-])OC1	ZINC000044351981	562654937	/nfs/dbraw/zinc/65/49/37/562654937.db2.gz	ZDXVSCFWCXSQJJ-NSHDSACASA-N	-4	0	578.438	2.929	1	10		KFCFRL
CC(=O)c1cc2c(=O)c3c(cc([O-])c(O)c3C(=O)[O-])oc2c(C(C)=O)c1C1=C([O-])c2c(cc(O)c(O)c2C(=O)[O-])OC1	ZINC000044351984	562654926	/nfs/dbraw/zinc/65/49/26/562654926.db2.gz	ZDXVSCFWCXSQJJ-LLVKDONJSA-N	-4	0	578.438	2.929	1	10		KFCFRL
O=C([O-])/C(=C/c1ccc(O)c(O)c1)Oc1cc(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)[O-])ccc1O	ZINC000044387847	291770185	/nfs/dbraw/zinc/77/01/85/291770185.db2.gz	HFTLCJIFEZUOCR-RAXODLQLSA-N	-2	0	538.461	2.971	1	10	endogenous,in-man	KFCFRL
O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc2c(c1)O[C@H](C(=O)[O-])[C@H](c1ccc(O)c(O)c1)O2	ZINC000049774978	291770528	/nfs/dbraw/zinc/77/05/28/291770528.db2.gz	KPKHMGUZUPELJC-RXYMDKBQSA-N	-2	0	538.461	2.727	1	10	biogenic,in-vivo	KFCFRL
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])Oc3ccccc3)O2)c(=O)[nH]c1=O	ZINC000049785982	562684223	/nfs/dbraw/zinc/68/42/23/562684223.db2.gz	HLVVRMBYHCUJOG-RDBSUJKOSA-N	-3	0	617.288	2.945	1	10		KFCFRL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ncccn3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O	ZINC000049889003	562691698	/nfs/dbraw/zinc/69/16/98/562691698.db2.gz	ZIFQNSIXEIWWPD-UHFFFAOYSA-N	-2	0	567.561	2.815	1	10		KFCFRL
COc1nc(Cl)nc(Nc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2S(=O)(=O)[O-])n1	ZINC000049899400	562693067	/nfs/dbraw/zinc/69/30/67/562693067.db2.gz	MQIWIMRDOFFCID-UHFFFAOYSA-N	-2	0	633.020	2.872	1	10		KFCFRL
O=C([O-])CCC(=O)N(Cc1cccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1)c1ccc(C=C2SC(=S)NC2=O)cc1	ZINC000072107289	562721246	/nfs/dbraw/zinc/72/12/46/562721246.db2.gz	ZKNKTHGTLIQCTD-PQDCBLBRSA-N	-3	0	599.643	2.621	1	10		KFCFRL
O=C([O-])CC[C@@H](NC(=O)c1cc(CNc2ccc(C=C3SC(=S)NC3=O)cc2)ccc1O)C(=O)[O-]	ZINC000072109736	562721580	/nfs/dbraw/zinc/72/15/80/562721580.db2.gz	OPVCBNUZCZGGGQ-LTKMBJGESA-N	-2	0	515.569	2.541	1	10		KFCFRL
O=C([O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4-c4ccc5ccccc5c4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000085507084	560074363	/nfs/dbraw/zinc/07/43/63/560074363.db2.gz	XBUPGKIZFLZOBN-SQQOACJHSA-N	-3	0	588.521	2.668	1	10	biogenic,in-vitro	KFCFRL
O=C([O-])/C(=C/c1ccc(O)c(O)c1)Oc1ccc(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)[O-])cc1O	ZINC000085843930	291770516	/nfs/dbraw/zinc/77/05/16/291770516.db2.gz	MZSGWZGPESCJAN-RAXODLQLSA-N	-2	0	538.461	2.971	1	10	endogenous,in-man	KFCFRL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Nc4ccc(S(=O)(=O)[O-])cc4)nc(=O)[n-]3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O	ZINC000095539519	562755073	/nfs/dbraw/zinc/75/50/73/562755073.db2.gz	UITSQIUNFNIVPY-UHFFFAOYSA-N	-4	0	755.725	2.906	1	10		KFCFRL
Cc1ccc(NC(=O)CC(=O)n2[n-]c(-c3ccccc3)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c2=O)cc1	ZINC000150547777	562844508	/nfs/dbraw/zinc/84/45/08/562844508.db2.gz	IMIXQRFYYODIPK-MBESXQTPSA-N	-2	0	627.657	2.842	1	10		KFCFRL
Cc1ccc(NC(=O)CC(=O)n2[n-]c(-c3ccccc3)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c2=O)cc1	ZINC000150547780	562844512	/nfs/dbraw/zinc/84/45/12/562844512.db2.gz	IMIXQRFYYODIPK-BDHSRLDBSA-N	-2	0	627.657	2.842	1	10		KFCFRL
COc1ccc(NC(=O)CC(=O)n2[n-]c(-c3ccccc3)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c2=O)cc1	ZINC000150598166	562846809	/nfs/dbraw/zinc/84/68/09/562846809.db2.gz	IVGSVSZOUKWIEU-MBESXQTPSA-N	-2	0	643.656	2.543	1	10		KFCFRL
COc1ccc(NC(=O)CC(=O)n2[n-]c(-c3ccccc3)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c2=O)cc1	ZINC000150598173	562846800	/nfs/dbraw/zinc/84/68/00/562846800.db2.gz	IVGSVSZOUKWIEU-BDHSRLDBSA-N	-2	0	643.656	2.543	1	10		KFCFRL