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-])C[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000004096208	562932322	/nfs/dbraw/zinc/93/23/22/562932322.db2.gz	OFBHPPMPBOJXRT-KFRZGLEESA-N	-4	0	463.296	-2.105	10	0	endogenous,in-man	JAAERL
Nc1c(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004096554	560194205	/nfs/dbraw/zinc/19/42/05/560194205.db2.gz	NAQGHJTUZRHGAC-CPCFZPBCSA-N	-4	0	454.285	-3.149	10	0	in-vitro,metabolite	JAAERL
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(N)n1	ZINC000004475293	194390798	/nfs/dbraw/zinc/39/07/98/194390798.db2.gz	WLMZTKAZJUWXCB-GAWUUDPSSA-N	-3	0	473.297	-1.024	10	0		JAAERL
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)cc1CO	ZINC000008234370	560207880	/nfs/dbraw/zinc/20/78/80/560207880.db2.gz	DLHNIFPAUZVLLA-XLPZGREQSA-N	-4	0	497.183	-1.691	10	0	in-vitro	JAAERL
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(N)n1	ZINC000009224260	554995877	/nfs/dbraw/zinc/99/58/77/554995877.db2.gz	WLMZTKAZJUWXCB-XJCFNFQFSA-N	-3	0	473.297	-1.024	10	0		JAAERL
NC(=O)c1ncn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)n1	ZINC000012402860	555976481	/nfs/dbraw/zinc/97/64/81/555976481.db2.gz	MMJOCKKLRMRSEQ-AFCXAGJDSA-N	-4	0	484.144	-2.661	10	0	in-vivo	JAAERL
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=[NH+][P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000012501405	562960379	/nfs/dbraw/zinc/96/03/79/562960379.db2.gz	XZLLMTSKYYYJLH-SHYZEUOFSA-N	-4	0	467.157	-1.899	10	0	in-vivo	JAAERL
Cc1cn([C@H]2C[C@@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000012502103	555991219	/nfs/dbraw/zinc/99/12/19/555991219.db2.gz	NHVNXKFIZYSCEB-BWZBUEFSSA-N	-4	0	482.168	-1.163	10	0	in-vitro	JAAERL
O=P([O-])([O-])O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O	ZINC000013521831	562971044	/nfs/dbraw/zinc/97/10/44/562971044.db2.gz	IZBXQTSTGHQGKL-FDDDBJFASA-N	-4	0	492.167	-1.211	10	0		JAAERL
Nc1ncn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1	ZINC000031414538	563107941	/nfs/dbraw/zinc/10/79/41/563107941.db2.gz	GCYYBBDIYHRTCW-KVQBGUIXSA-N	-4	0	468.145	-1.788	10	0		JAAERL
NC(=O)c1ncn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1N	ZINC000031415974	556396778	/nfs/dbraw/zinc/39/67/78/556396778.db2.gz	OCDLJXCWVQPFCK-UUOKFMHZSA-N	-4	0	498.171	-2.473	10	0	in-vitro	JAAERL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C[C@H]2O)c(=O)n1	ZINC000031440313	563108025	/nfs/dbraw/zinc/10/80/25/563108025.db2.gz	CHKFLBOLYREYDO-SHYZEUOFSA-N	-4	0	467.157	-1.183	10	0	in-vitro	JAAERL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[nH]1	ZINC000033753205	563110808	/nfs/dbraw/zinc/11/08/08/563110808.db2.gz	IUTNWRFYTFZSEK-UUOKFMHZSA-N	-3	0	459.270	-1.083	10	0	world	JAAERL
[NH3+][C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]1O	ZINC000038151343	563132348	/nfs/dbraw/zinc/13/23/48/563132348.db2.gz	RJZLOYMABJJGTA-XVFCMESISA-N	-3	0	483.156	-2.535	10	0		JAAERL
C[C@]1(O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000040411041	563140711	/nfs/dbraw/zinc/14/07/11/563140711.db2.gz	IWXMULPYZRPAJC-AMCGLFBUSA-N	-4	0	498.167	-2.111	10	0		JAAERL
O=C([O-])C[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000049015483	563197333	/nfs/dbraw/zinc/19/73/33/563197333.db2.gz	RVBNJZFDZFQDFF-PJGXCUNHSA-N	-2	0	492.115	-1.953	10	0		JAAERL
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H](CO)O[C@@H]1O	ZINC000077301170	569705709	/nfs/dbraw/zinc/70/57/09/569705709.db2.gz	GXQFCXIKZPFNRR-MODGHMJQSA-N	-2	0	477.397	-5.334	10	0	in-vitro	JAAERL
Nc1nc(=O)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000077301370	569705809	/nfs/dbraw/zinc/70/58/09/569705809.db2.gz	MIJSFJCPGQQTMK-XVFCMESISA-N	-4	0	483.156	-2.212	10	0	in-vitro	JAAERL
O=c1[nH]cc([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000077312680	569706015	/nfs/dbraw/zinc/70/60/15/569706015.db2.gz	VEWJOCYCKIZKKV-GBNDHIKLSA-N	-4	0	484.140	-2.432	10	0	in-vitro	JAAERL
Nc1c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000077313083	569705972	/nfs/dbraw/zinc/70/59/72/569705972.db2.gz	NAQGHJTUZRHGAC-GMMRHPPESA-N	-4	0	454.285	-3.149	10	0	in-vitro	JAAERL
Nc1c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000077313087	569706019	/nfs/dbraw/zinc/70/60/19/569706019.db2.gz	NAQGHJTUZRHGAC-WEWNFWHISA-N	-4	0	454.285	-3.149	10	0	in-vitro	JAAERL
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000101163279	569785177	/nfs/dbraw/zinc/78/51/77/569785177.db2.gz	TUEWQXNXQFRUTK-DOAWYDLSSA-N	-2	0	460.439	-2.497	10	0		JAAERL
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000101163281	569785193	/nfs/dbraw/zinc/78/51/93/569785193.db2.gz	TUEWQXNXQFRUTK-KJGZDFEPSA-N	-2	0	460.439	-2.497	10	0		JAAERL
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000101163282	569785214	/nfs/dbraw/zinc/78/52/14/569785214.db2.gz	TUEWQXNXQFRUTK-LMVXIBPFSA-N	-2	0	460.439	-2.497	10	0		JAAERL
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12	ZINC000101163284	569785230	/nfs/dbraw/zinc/78/52/30/569785230.db2.gz	TUEWQXNXQFRUTK-PIFDSUHSSA-N	-2	0	460.439	-2.497	10	0		JAAERL
CO[C@@H]1CN(C)[C@H](O)N([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@@H]1O	ZINC000254286803	570105440	/nfs/dbraw/zinc/10/54/40/570105440.db2.gz	IVDFBLDOBYDKDL-BAGIKHCGSA-N	-2	0	454.262	-3.484	10	0	in-vitro	JAAERL
CO[C@@H]1CN(C)[C@H](O)N([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@H]1O	ZINC000254286804	570105559	/nfs/dbraw/zinc/10/55/59/570105559.db2.gz	IVDFBLDOBYDKDL-UBJVPSBKSA-N	-3	0	454.262	-3.484	10	0	in-vitro	JAAERL
CC(=O)N[C@@H]1[C@H](O)O[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000271775316	570174014	/nfs/dbraw/zinc/17/40/14/570174014.db2.gz	KXKPYJOVDUMHGS-BMDJWLAOSA-N	-2	0	463.370	-5.377	10	0		JAAERL
CC(=O)N[C@@H]1[C@@H](O)O[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000271775322	570174009	/nfs/dbraw/zinc/17/40/09/570174009.db2.gz	KXKPYJOVDUMHGS-XVJZAICNSA-N	-2	0	463.370	-5.377	10	0		JAAERL
CC(=O)N[C@@H]1[C@H](O)O[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000271775327	570174002	/nfs/dbraw/zinc/17/40/02/570174002.db2.gz	KXKPYJOVDUMHGS-YQOKKSROSA-N	-2	0	463.370	-5.377	10	0		JAAERL
CC(=O)N[C@@H]1[C@@H](O)O[C@H](OS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000271775333	570173989	/nfs/dbraw/zinc/17/39/89/570173989.db2.gz	KXKPYJOVDUMHGS-YWXXSLFVSA-N	-2	0	463.370	-5.377	10	0		JAAERL