smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-]	ZINC000003991175	561693464	/nfs/dbraw/zinc/69/34/64/561693464.db2.gz	IQYFRRLUZSIOTL-DEOSSOPVSA-N	-2	0	663.680	3.211	10	0		KGAERL
Cc1c(C(=O)Nc2c([O-])c3ccc(O)c(C)c3oc2=O)c[nH]c1C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O	ZINC000004654788	560199194	/nfs/dbraw/zinc/19/91/94/560199194.db2.gz	KUACUXAJPDYURP-UHFFFAOYSA-N	-2	0	547.476	3.480	10	0	in-vitro	KGAERL
C[C@H](CCC(=O)NCC(=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	ZINC000030160220	571742068	/nfs/dbraw/zinc/74/20/68/571742068.db2.gz	GLYPHOJMMLQNJQ-GYPHWSFCSA-N	-2	0	529.696	3.421	10	0	endogenous,in-man	KGAERL
CC(=O)O[C@@H]1[C@@H](O)C[C@@]2(C)[C@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C4)O3)C1(C)C	ZINC000038139727	291776731	/nfs/dbraw/zinc/77/67/31/291776731.db2.gz	LJNMHPFLAKKPEX-WBCNMDLZSA-N	-2	0	573.639	3.115	10	0		KGAERL
CC(=O)O[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C4)O3)C1(C)C	ZINC000038139728	554261127	/nfs/dbraw/zinc/26/11/27/554261127.db2.gz	LJNMHPFLAKKPEX-OJILUNQKSA-N	-2	0	573.639	3.115	10	0		KGAERL
CC(=O)O[C@@H]1[C@@H](O)C[C@@]2(C)[C@H](CC[C@@H](C)[C@@]23Cc2c(c4c(cc2O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C4)O3)C1(C)C	ZINC000038139729	291776697	/nfs/dbraw/zinc/77/66/97/291776697.db2.gz	LJNMHPFLAKKPEX-OHEWWEMLSA-N	-2	0	573.639	3.115	10	0		KGAERL
CC(=O)O[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@@]23Cc2c(c4c(cc2O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C4)O3)C1(C)C	ZINC000038139730	554261154	/nfs/dbraw/zinc/26/11/54/554261154.db2.gz	LJNMHPFLAKKPEX-IBFQIQNRSA-N	-2	0	573.639	3.115	10	0		KGAERL
C[C@H](CCC(=O)NCC(=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	ZINC000040164387	554282740	/nfs/dbraw/zinc/28/27/40/554282740.db2.gz	DKXXSIJHWWVNMO-GYPHWSFCSA-N	-2	0	529.696	3.421	10	0	endogenous,in-man	KGAERL
Cc1noc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc12	ZINC000040914529	562083746	/nfs/dbraw/zinc/08/37/46/562083746.db2.gz	NSGAOCYSLOCKGW-HXUWFJFHSA-N	-2	0	521.573	3.379	10	0		KGAERL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000090160644	562753683	/nfs/dbraw/zinc/75/36/83/562753683.db2.gz	GIQXKAXWRLHLDD-VYACWCJYSA-N	-2	0	552.705	3.424	10	0		KGAERL
CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)OP(=O)([O-])[O-])nc3)c(F)c2[C@H]2CCCO2)[nH]1	ZINC000095566061	562764804	/nfs/dbraw/zinc/76/48/04/562764804.db2.gz	COTQDURISRILOR-CQSZACIVSA-N	-2	0	508.447	3.496	10	0		KGAERL
Nc1ccc(/C=C\c2ccc(-n3nc4cc(S(=O)(=O)[O-])c5ccccc5c4n3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000100374172	193907481	/nfs/dbraw/zinc/90/74/81/193907481.db2.gz	XQKZTBOOQODQOQ-WAYWQWQTSA-N	-3	0	602.628	3.066	10	0		KGAERL
CNC1(c2ccc(C)cc2)[P@@](=O)([O-])O[P@@](=O)([O-])C(NC)(c2ccc(C)cc2)[P@](=O)([O-])O[P@@]1(=O)[O-]	ZINC000103558811	555447592	/nfs/dbraw/zinc/44/75/92/555447592.db2.gz	PRRAOAIFRWJOEH-UHFFFAOYSA-N	-4	0	554.306	3.451	10	0		KGAERL
CN[C@]1(c2ccc(C)cc2)[P@@](=O)([O-])O[P@](=O)([O-])[C@](NC)(c2ccc(C)cc2)[P@](=O)([O-])O[P@]1(=O)[O-]	ZINC000253537572	572300187	/nfs/dbraw/zinc/30/01/87/572300187.db2.gz	PRRAOAIFRWJOEH-IYARVYRRSA-N	-4	0	554.306	3.451	10	0		KGAERL