smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]c(=O)c(SCc2ccccc2CSc2n[nH]c(=O)[n-]c2=O)n[nH]1	ZINC000001748569	570803221	/nfs/dbraw/zinc/80/32/21/570803221.db2.gz	YMJQSDUOWCEXFN-UHFFFAOYSA-N	-2	0	392.422	-0.186	50	0		GBAARL
O=c1[n-]c(=O)c(SCc2ccc(CSc3n[nH]c(=O)[n-]c3=O)cc2)n[nH]1	ZINC000001748574	570803111	/nfs/dbraw/zinc/80/31/11/570803111.db2.gz	AHQUMZZSCTYNKE-UHFFFAOYSA-N	-2	0	392.422	-0.186	50	0		GBAARL
O=c1[nH]c(=S)[nH]c([O-])c1C(c1ccncc1)c1c([O-])[nH]c(=S)[nH]c1=O	ZINC000002239905	530105986	/nfs/dbraw/zinc/10/59/86/530105986.db2.gz	YXLYHBZVCNHUAC-ZCFIWIBFSA-N	-2	0	377.407	-0.188	50	0		GBAARL
O=C([O-])CCCn1c(=O)c2cc3c(cc2c1=O)c(=O)n(CCCC(=O)[O-])c3=O	ZINC000002835209	570305689	/nfs/dbraw/zinc/30/56/89/570305689.db2.gz	PPHRDXNGAUHREN-UHFFFAOYSA-N	-2	0	388.332	-0.358	50	0		GBAARL
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)cc1Br	ZINC000003871103	530073060	/nfs/dbraw/zinc/07/30/60/530073060.db2.gz	LHLHVDBXXZVYJT-ACZMJKKPSA-N	-2	0	387.079	-0.943	50	0		GBAARL
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)([O-])[O-])O2)cc1Br	ZINC000003871105	530072879	/nfs/dbraw/zinc/07/28/79/530072879.db2.gz	LHLHVDBXXZVYJT-VQVTYTSYSA-N	-2	0	387.079	-0.943	50	0		GBAARL
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1Br	ZINC000006090961	206250680	/nfs/dbraw/zinc/25/06/80/206250680.db2.gz	LHLHVDBXXZVYJT-RRKCRQDMSA-N	-2	0	387.079	-0.943	50	0	in-vivo	GBAARL
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCC(=O)[O-])[C@H]2SC1	ZINC000008927232	203795317	/nfs/dbraw/zinc/79/53/17/203795317.db2.gz	IXUSDMGLUJZNFO-BXUZGUMPSA-N	-2	0	386.382	-0.457	50	0	in-vitro	GBAARL
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCCC(=O)[O-])[C@@H]2SC1	ZINC000008927234	221064262	/nfs/dbraw/zinc/06/42/62/221064262.db2.gz	IXUSDMGLUJZNFO-RISCZKNCSA-N	-2	0	386.382	-0.457	50	0		GBAARL
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCCC(=O)[O-])[C@H]2SC1	ZINC000008927236	221064826	/nfs/dbraw/zinc/06/48/26/221064826.db2.gz	IXUSDMGLUJZNFO-SMDDNHRTSA-N	-2	0	386.382	-0.457	50	0		GBAARL
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCCC(=O)[O-])[C@@H]2SC1	ZINC000008927238	204294452	/nfs/dbraw/zinc/29/44/52/204294452.db2.gz	IXUSDMGLUJZNFO-FZMZJTMJSA-N	-2	0	386.382	-0.457	50	0		GBAARL
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1Br	ZINC000012501332	530075234	/nfs/dbraw/zinc/07/52/34/530075234.db2.gz	LHLHVDBXXZVYJT-QYNIQEEDSA-N	-2	0	387.079	-0.943	50	0		GBAARL
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1Br	ZINC000012501334	221200038	/nfs/dbraw/zinc/20/00/38/221200038.db2.gz	LHLHVDBXXZVYJT-XVMARJQXSA-N	-2	0	387.079	-0.943	50	0		GBAARL
O=C([O-])C[C@H](NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3)C(=O)[O-]	ZINC000012902007	570288807	/nfs/dbraw/zinc/28/88/07/570288807.db2.gz	MTRXALBLNJAMCP-LBPRGKRZSA-N	-2	0	375.337	-0.234	50	0	biogenic	GBAARL
O=c1[nH]c(=S)[nH]c([O-])c1C(c1ccncc1)c1c([O-])[nH]c(=S)[nH]c1=O	ZINC000013739586	530075852	/nfs/dbraw/zinc/07/58/52/530075852.db2.gz	YXLYHBZVCNHUAC-LURJTMIESA-N	-2	0	377.407	-0.188	50	0		GBAARL
O=C([O-])C[C@@H](NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3)C(=O)[O-]	ZINC000036584402	570743957	/nfs/dbraw/zinc/74/39/57/570743957.db2.gz	MTRXALBLNJAMCP-GFCCVEGCSA-N	-2	0	375.337	-0.234	50	0		GBAARL
O=C([O-])CC[C@@H](NC(=O)CCCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000225956959	570458381	/nfs/dbraw/zinc/45/83/81/570458381.db2.gz	NQGYHEWXNDNDOA-RKDXNWHRSA-N	-4	0	390.345	-0.975	50	0		GBAARL
Cc1c(C)[n+]([O-])c([C@H](c2cccnc2)c2c([O-])[nH]c(=O)[nH]c2=O)n1CC(=O)[O-]	ZINC000409415342	533824494	/nfs/dbraw/zinc/82/44/94/533824494.db2.gz	BKVHUYWAOCBQNX-GFCCVEGCSA-N	-2	0	387.352	-0.668	50	0		GBAARL
Cc1c(C)[n+]([O-])c([C@@H](c2cccnc2)c2c([O-])[nH]c(=O)[nH]c2=O)n1CC(=O)[O-]	ZINC000409415343	533824175	/nfs/dbraw/zinc/82/41/75/533824175.db2.gz	BKVHUYWAOCBQNX-LBPRGKRZSA-N	-2	0	387.352	-0.668	50	0		GBAARL
Cc1c(C)[n+]([O-])c([C@H](c2ccncc2)c2c([O-])[nH]c(=O)[nH]c2=O)n1CC(=O)[O-]	ZINC000409415459	533823069	/nfs/dbraw/zinc/82/30/69/533823069.db2.gz	KMNXHDAMFBWPKI-GFCCVEGCSA-N	-2	0	387.352	-0.668	50	0		GBAARL
Cc1c(C)[n+]([O-])c([C@@H](c2ccncc2)c2c([O-])[nH]c(=O)[nH]c2=O)n1CC(=O)[O-]	ZINC000409415460	533823513	/nfs/dbraw/zinc/82/35/13/533823513.db2.gz	KMNXHDAMFBWPKI-LBPRGKRZSA-N	-2	0	387.352	-0.668	50	0		GBAARL