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-])c1ccccc1N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004096377	201360579	/nfs/dbraw/zinc/36/05/79/201360579.db2.gz	PMFMJXPRNJUYMB-GWOFURMSSA-N	-2	0	349.232	-0.647	10	0	in-vitro,metabolite	EBAERL
Nc1nc2c(ncn2[C@H]2CC[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000013516808	379450264	/nfs/dbraw/zinc/45/02/64/379450264.db2.gz	SDMRBYKCQICSIT-NTSWFWBYSA-N	-2	0	331.225	-0.511	10	0	in-vitro	EBAERL
O=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000575346501	382046622	/nfs/dbraw/zinc/04/66/22/382046622.db2.gz	SOKJXEKPKWKYKR-RGVXSWJGSA-N	-2	0	340.284	-0.945	10	0		EBAERL
O=C([O-])CC[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000001643983	201358914	/nfs/dbraw/zinc/35/89/14/201358914.db2.gz	LTJCNWLCAPQJDB-SNVBAGLBSA-N	-2	0	334.284	-0.283	10	0		EBAERL
Nc1ncnc2c1ncn2[C@H]1C[C@@H](OP(=O)([O-])[O-])[C@@H](CO)O1	ZINC000013544203	379465762	/nfs/dbraw/zinc/46/57/62/379465762.db2.gz	UEUPTUCWIHOIMK-FSDSQADBSA-N	-2	0	331.225	-0.834	10	0		EBAERL
O=C([O-])CCOCCOCCOCCOCCS(=O)(=O)[O-]	ZINC000575408803	382090459	/nfs/dbraw/zinc/09/04/59/382090459.db2.gz	AIQWRGDWHOOSMN-UHFFFAOYSA-N	-2	0	330.355	-0.585	10	0		EBAERL
[NH3+][C@]1(CC(=O)[O-])C(CC(=O)[O-])(CC(=O)[O-])CCC[C@]1([NH3+])CC(=O)[O-]	ZINC000059836766	376189019	/nfs/dbraw/zinc/18/90/19/376189019.db2.gz	NSPPFRZQTREKEM-UONOGXRCSA-N	-2	0	346.336	-0.550	10	0		EBAERL
O=C([O-])CC[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000017379357	211967709	/nfs/dbraw/zinc/96/77/09/211967709.db2.gz	LTJCNWLCAPQJDB-JTQLQIEISA-N	-2	0	334.284	-0.283	10	0		EBAERL
Nc1nc(=O)n([C@@H]2CS[C@H](COP(=O)([O-])[O-])O2)cc1F	ZINC000077292053	563968741	/nfs/dbraw/zinc/96/87/41/563968741.db2.gz	WQOMZMVXTRGMHZ-NTSWFWBYSA-N	-2	0	327.230	-0.338	10	0	in-vitro	EBAERL
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000012503815	379872526	/nfs/dbraw/zinc/87/25/26/379872526.db2.gz	OIFWQOKDSPDILA-BWZBUEFSSA-N	-2	0	347.224	-0.079	10	0		EBAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1F	ZINC000031414003	382116532	/nfs/dbraw/zinc/11/65/32/382116532.db2.gz	WMEBOUQKZKATDW-QYYRPYCUSA-N	-2	0	349.215	-0.886	10	0	in-vitro	EBAERL
Cc1cc(=O)n(-c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])[nH]1	ZINC000012958557	375969540	/nfs/dbraw/zinc/96/95/40/375969540.db2.gz	FCRZPGGYAOIHDO-UHFFFAOYSA-N	-2	0	334.331	-0.033	10	0		EBAERL
Nc1nc2c(ncn2[C@@H]2C=C[C@@H](COP(=O)([O-])[O-])C2)c(=O)[nH]1	ZINC000034058931	377154213	/nfs/dbraw/zinc/15/42/13/377154213.db2.gz	OJDRNVIJFVCXOM-RNFRBKRXSA-N	-2	0	327.237	-0.072	10	0		EBAERL
O=C([O-])c1nc(CCc2[n-]c(C(=O)[O-])c(C(=O)[O-])[nH+]2)[n-]c1C(=O)[O-]	ZINC000004228191	379102918	/nfs/dbraw/zinc/10/29/18/379102918.db2.gz	UQDGJAMDMZSHER-UHFFFAOYSA-N	-5	0	338.232	-0.289	10	0		EBAERL
O=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000575346502	382046542	/nfs/dbraw/zinc/04/65/42/382046542.db2.gz	SOKJXEKPKWKYKR-XZSLAARKSA-N	-2	0	340.284	-0.945	10	0		EBAERL
C[C@@H](C[C@H](NC(=O)N[C@@H](C[C@H](C)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000013559942	376021956	/nfs/dbraw/zinc/02/19/56/376021956.db2.gz	XQSFUWWZMNQGGW-XAMCCFCMSA-N	-4	0	348.308	-0.586	10	0		EBAERL
Nc1nc2c(ncn2[C@@H]2C=C[C@H](COP(=O)([O-])[O-])C2)c(=O)[nH]1	ZINC000006585353	379774543	/nfs/dbraw/zinc/77/45/43/379774543.db2.gz	OJDRNVIJFVCXOM-NKWVEPMBSA-N	-2	0	327.237	-0.072	10	0		EBAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])C[C@H]1O	ZINC000013540901	376021763	/nfs/dbraw/zinc/02/17/63/376021763.db2.gz	XKFCKNDXVMFENB-BAJZRUMYSA-N	-2	0	331.225	-0.834	10	0	in-vitro	EBAERL
O=S(=O)([O-])C[C@@]1(CO)CCCC[C@]1(CO)CS(=O)(=O)[O-]	ZINC000504705023	257706548	/nfs/dbraw/zinc/70/65/48/257706548.db2.gz	JFMUQKGZOLOYTD-UWVGGRQHSA-N	-2	0	332.396	-0.707	10	0		EBAERL
O=C([O-])CCOCCOCCOCCOCC[P@](=O)([O-])O	ZINC000575440665	382124237	/nfs/dbraw/zinc/12/42/37/382124237.db2.gz	HQKHMGCGBQVUTI-UHFFFAOYSA-N	-2	0	330.270	-0.295	10	0		EBAERL
C[C@H](C[C@H](NC(=O)N[C@@H](C[C@@H](C)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000013529667	376021849	/nfs/dbraw/zinc/02/18/49/376021849.db2.gz	XQSFUWWZMNQGGW-NGJRWZKOSA-N	-4	0	348.308	-0.586	10	0		EBAERL
Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1C(=O)[O-]	ZINC000144306471	377079748	/nfs/dbraw/zinc/07/97/48/377079748.db2.gz	LFNSIIYDOKUKQS-UHFFFAOYSA-N	-2	0	325.320	-0.440	10	0		EBAERL
NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C=CC1	ZINC000013519290	560218314	/nfs/dbraw/zinc/21/83/14/560218314.db2.gz	XQHMUSRSLNRVGA-TURQNECASA-N	-2	0	336.237	-0.819	10	0	in-vitro,metabolite	EBAERL
O=P([O-])([O-])OP(=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-]	ZINC000256012799	244064878	/nfs/dbraw/zinc/06/48/78/244064878.db2.gz	YDHWWBZFRZWVHO-UHFFFAOYSA-N	-6	0	337.931	-0.578	10	0		EBAERL
Nc1nc2c(ncn2[C@H]2C=C[C@H](COP(=O)([O-])[O-])C2)c(=O)[nH]1	ZINC000034058932	377154967	/nfs/dbraw/zinc/15/49/67/377154967.db2.gz	OJDRNVIJFVCXOM-BQBZGAKWSA-N	-2	0	327.237	-0.072	10	0		EBAERL
NC(=O)CC[C@H]([NH2+]/C=C/C1=CC(C(=O)[O-])=N[C@H](C(=O)[O-])C1)C(=O)[O-]	ZINC000005157186	381447265	/nfs/dbraw/zinc/44/72/65/381447265.db2.gz	AVPNZDGHYJHSHV-PVXSWLFQSA-N	-2	0	339.304	-0.883	10	0		EBAERL
O=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000575346498	382046227	/nfs/dbraw/zinc/04/62/27/382046227.db2.gz	SOKJXEKPKWKYKR-LZJCFMAWSA-N	-2	0	340.284	-0.945	10	0		EBAERL
O=C([O-])CC[C@@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)[O-]	ZINC000058132102	649960378	/nfs/dbraw/zinc/96/03/78/649960378.db2.gz	MVRQBONZZWUACJ-LLVKDONJSA-N	-2	0	348.315	-0.384	10	0		EBAERL