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-])c1ccccc1NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000002047809	204025150	/nfs/dbraw/zinc/02/51/50/204025150.db2.gz	AULMJMUNCOBRHC-AXFHLTTASA-N	-3	0	351.248	-1.011	1	0	in-vitro,metabolite	FAAFRL
Nc1c(=O)[nH]c(=O)[nH]c1NC[C@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003869497	574412096	/nfs/dbraw/zinc/41/20/96/574412096.db2.gz	RQRINYISXYAZKL-MRKVFDINSA-N	-2	0	356.228	-3.751	1	0	endogenous,in-man	FAAFRL
O=C([O-])c1cc(=O)[nH]c(=O)n1[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000003870125	560190723	/nfs/dbraw/zinc/19/07/23/560190723.db2.gz	KYOBSHFOBAOFBF-IHBLQFBFSA-N	-3	0	368.191	-3.037	1	0	in-vitro	FAAFRL
O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000003870126	204111491	/nfs/dbraw/zinc/11/14/91/204111491.db2.gz	KYOBSHFOBAOFBF-MLQRGLMKSA-N	-3	0	368.191	-3.037	1	0	in-vitro	FAAFRL
O=C([O-])c1cc(=O)[nH]c(=O)n1[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003870127	204112405	/nfs/dbraw/zinc/11/24/05/204112405.db2.gz	KYOBSHFOBAOFBF-UCVXFZOQSA-N	-3	0	368.191	-3.037	1	0	in-vitro	FAAFRL
O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003870128	204112852	/nfs/dbraw/zinc/11/28/52/204112852.db2.gz	KYOBSHFOBAOFBF-VXUIKNBNSA-N	-3	0	368.191	-3.037	1	0	in-vitro	FAAFRL
NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1NC=O	ZINC000003870158	560190760	/nfs/dbraw/zinc/19/07/60/560190760.db2.gz	ABCOOORLYAOBOZ-WDHZHIADSA-N	-2	0	366.223	-2.721	1	0	in-vitro	FAAFRL
NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1NC=O	ZINC000003870159	560190728	/nfs/dbraw/zinc/19/07/28/560190728.db2.gz	ABCOOORLYAOBOZ-HGOUYRHRSA-N	-2	0	366.223	-2.721	1	0	in-vitro	FAAFRL
NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c1NC=O	ZINC000003870160	560190771	/nfs/dbraw/zinc/19/07/71/560190771.db2.gz	ABCOOORLYAOBOZ-HUEBKHCJSA-N	-2	0	366.223	-2.721	1	0	in-vitro	FAAFRL
NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c1NC=O	ZINC000003870161	560190749	/nfs/dbraw/zinc/19/07/49/560190749.db2.gz	ABCOOORLYAOBOZ-PERBPWGJSA-N	-2	0	366.223	-2.721	1	0	in-vitro	FAAFRL
O=C(COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003870279	560190744	/nfs/dbraw/zinc/19/07/44/560190744.db2.gz	OKHXOUGRECCASI-CEGFXJEYSA-N	-4	0	370.140	-3.782	1	0	in-vitro,metabolite	FAAFRL
O=C(COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000003870280	560190737	/nfs/dbraw/zinc/19/07/37/560190737.db2.gz	OKHXOUGRECCASI-HJEFZAFNSA-N	-4	0	370.140	-3.782	1	0	in-vitro,metabolite	FAAFRL
O=C([O-])CN1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@H]2C(=O)N(CC(=O)[O-])C(=O)[C@@H]21	ZINC000004134906	206169577	/nfs/dbraw/zinc/16/95/77/206169577.db2.gz	UNYXBXVAVLJAIH-MTLPVFSZSA-N	-2	0	362.294	-1.826	1	0		FAAFRL
Nc1c(=O)[nH]c(=O)[nH]c1NC[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000008551686	560209374	/nfs/dbraw/zinc/20/93/74/560209374.db2.gz	RQRINYISXYAZKL-ALEPSDHESA-N	-2	0	356.228	-3.751	1	0	endogenous,in-vitro	FAAFRL
Nc1c(=O)[nH]c(=O)[nH]c1NC[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000008551687	560209356	/nfs/dbraw/zinc/20/93/56/560209356.db2.gz	RQRINYISXYAZKL-RVJQKOHUSA-N	-2	0	356.228	-3.751	1	0	endogenous,in-vitro	FAAFRL
Nc1c(=O)[nH]c(=O)[nH]c1NC[C@@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000008551688	560209381	/nfs/dbraw/zinc/20/93/81/560209381.db2.gz	RQRINYISXYAZKL-IWGUZYHVSA-N	-2	0	356.228	-3.751	1	0	endogenous,in-vitro	FAAFRL
Nc1c(=O)[nH]c(=O)[nH]c1NC[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000008551689	560209333	/nfs/dbraw/zinc/20/93/33/560209333.db2.gz	RQRINYISXYAZKL-FKZODXBYSA-N	-2	0	356.228	-3.751	1	0	endogenous,in-vitro	FAAFRL
Nc1nc2c(ncn2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000012501415	263371149	/nfs/dbraw/zinc/37/11/49/263371149.db2.gz	RQFCJASXJCIDSX-ICKFSKTQSA-N	-2	0	363.223	-2.570	1	0		FAAFRL
Nc1nc2c([nH]c(=O)n2[C@@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000012501482	574413055	/nfs/dbraw/zinc/41/30/55/574413055.db2.gz	AQIVLFLYHYFRKU-LMVFSUKVSA-N	-2	0	363.223	-2.247	1	0	endogenous,in-man	FAAFRL
O=C([O-])c1cc(=O)[nH]c(=O)n1[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000012502877	210180717	/nfs/dbraw/zinc/18/07/17/210180717.db2.gz	KYOBSHFOBAOFBF-GVYWOMJSSA-N	-3	0	368.191	-3.037	1	0		FAAFRL
NS(=O)(=O)c1ccc(CNC(=O)CN(CC(=O)[O-])CC(=O)[O-])cc1	ZINC000013472903	207460814	/nfs/dbraw/zinc/46/08/14/207460814.db2.gz	QFCGVYWFSUYMGJ-UHFFFAOYSA-N	-2	0	359.360	-1.579	1	0		FAAFRL
NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)[O-])CC(=O)[O-])c(F)c1	ZINC000013472905	220068621	/nfs/dbraw/zinc/06/86/21/220068621.db2.gz	HWALVHHVRAIXJE-UHFFFAOYSA-N	-2	0	363.323	-1.117	1	0		FAAFRL
NS(=O)(=O)c1nnc(NC(=O)CN(CC(=O)[O-])CC(=O)[O-])s1	ZINC000013472911	220068735	/nfs/dbraw/zinc/06/87/35/220068735.db2.gz	VYUSAGICSUDJAL-UHFFFAOYSA-N	-2	0	353.338	-2.405	1	0		FAAFRL
Nc1[nH]c(=O)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000013544314	560219451	/nfs/dbraw/zinc/21/94/51/560219451.db2.gz	CGCGQFDYTLYDPF-UUOKFMHZSA-N	-2	0	363.223	-2.157	1	0	in-vitro	FAAFRL
O=C([O-])[C@H](CCc1nn[n-]n1)NC(=O)N[C@@H](CCc1nn[n-]n1)C(=O)[O-]	ZINC000013559946	211039377	/nfs/dbraw/zinc/03/93/77/211039377.db2.gz	CJGKWYDINDMVEE-WDSKDSINSA-N	-4	0	368.314	-2.516	1	0		FAAFRL
[NH3+][C@H](Cn1ccc(=O)n(Cc2ccc(P(=O)([O-])[O-])cc2)c1=O)C(=O)[O-]	ZINC000013686099	211048062	/nfs/dbraw/zinc/04/80/62/211048062.db2.gz	LADIYNLZGUDYMF-LLVKDONJSA-N	-2	0	369.270	-1.727	1	0		FAAFRL
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])[S@]1=O	ZINC000013797201	220094935	/nfs/dbraw/zinc/09/49/35/220094935.db2.gz	XOFMECDXZUZTRD-NXPIZGNHSA-N	-2	0	363.292	-1.102	1	0		FAAFRL
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])CC(=O)[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000013858781	220097955	/nfs/dbraw/zinc/09/79/55/220097955.db2.gz	VODBOOLAEKXNQD-UUOKUNOPSA-N	-2	0	365.235	-2.269	1	0		FAAFRL
C[C@H](OS(=O)(=O)[O-])[C@H]1C(=O)N2C(C(=O)[O-])=C(S(=O)(=O)[O-])C[C@@H]12	ZINC000014660452	560224128	/nfs/dbraw/zinc/22/41/28/560224128.db2.gz	KSUVJVOKUIADCL-RVJQKOHUSA-N	-3	0	357.318	-1.391	1	0	in-vitro	FAAFRL
C[C@H](OS(=O)(=O)[O-])[C@@H]1C(=O)N2C(C(=O)[O-])=C(S(=O)(=O)[O-])C[C@@H]12	ZINC000014660458	560224125	/nfs/dbraw/zinc/22/41/25/560224125.db2.gz	KSUVJVOKUIADCL-FKZODXBYSA-N	-3	0	357.318	-1.391	1	0	in-vitro	FAAFRL
Nc1ncnc2c1ncn2[C@@H]1OC2=C[C@@](CC(=O)[O-])(C(=O)[O-])O[C@@H]2[C@@H]1O	ZINC000015264018	560229919	/nfs/dbraw/zinc/22/99/19/560229919.db2.gz	WRHIKWNGCJVUOW-ONVGCPIPSA-N	-2	0	363.286	-1.121	1	0	in-vitro	FAAFRL
Nc1ncnc2c1ncn2[C@H]1OC2=C[C@@](CC(=O)[O-])(C(=O)[O-])O[C@@H]2[C@@H]1O	ZINC000015264020	560229896	/nfs/dbraw/zinc/22/98/96/560229896.db2.gz	WRHIKWNGCJVUOW-XYDQJSOLSA-N	-2	0	363.286	-1.121	1	0	in-vitro	FAAFRL
Nc1ncnc2c1ncn2[C@@H]1O[C@H]2C[C@@](CC(=O)[O-])(C(=O)[O-])O[C@@H]2[C@@H]1O	ZINC000015264031	560229869	/nfs/dbraw/zinc/22/98/69/560229869.db2.gz	JSIJXGJOXVPSCW-QOZVVTDDSA-N	-2	0	365.302	-1.246	1	0	in-vitro	FAAFRL
Nc1ncnc2c1ncn2[C@H]1O[C@H]2C[C@@](CC(=O)[O-])(C(=O)[O-])O[C@@H]2[C@@H]1O	ZINC000015264033	560229922	/nfs/dbraw/zinc/22/99/22/560229922.db2.gz	JSIJXGJOXVPSCW-VYKPNSFDSA-N	-2	0	365.302	-1.246	1	0	in-vitro	FAAFRL
NS(=O)(=O)c1ccc(C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000027646509	204866174	/nfs/dbraw/zinc/86/61/74/204866174.db2.gz	HUKAMJFDUJXXKK-VIFPVBQESA-N	-2	0	373.343	-1.892	1	0		FAAFRL
O=C([O-])CC[C@H](NC(=O)C[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000029324550	207987781	/nfs/dbraw/zinc/98/77/81/207987781.db2.gz	WSSNFYMHSJPPNV-WWRDUCIKSA-N	-2	0	351.308	-3.347	1	0		FAAFRL
Nc1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)CN2	ZINC000031976931	208021660	/nfs/dbraw/zinc/02/16/60/208021660.db2.gz	PRELUFZXUIIWGM-UUOKFMHZSA-N	-2	0	365.239	-2.903	1	0		FAAFRL
Nc1nc2c([nH]c(=O)n2[C@@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000034921122	574414249	/nfs/dbraw/zinc/41/42/49/574414249.db2.gz	AQIVLFLYHYFRKU-YUPRTTJUSA-N	-2	0	363.223	-2.247	1	0	endogenous,in-man	FAAFRL
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])[S@]1=O	ZINC000038963235	208208983	/nfs/dbraw/zinc/20/89/83/208208983.db2.gz	XOFMECDXZUZTRD-YEEWCQIXSA-N	-2	0	363.292	-1.102	1	0		FAAFRL
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000040165415	574414605	/nfs/dbraw/zinc/41/46/05/574414605.db2.gz	AQIVLFLYHYFRKU-VAYJURFESA-N	-2	0	363.223	-2.247	1	0	endogenous,in-man	FAAFRL
Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000040406933	208251973	/nfs/dbraw/zinc/25/19/73/208251973.db2.gz	OLBMCLUPWOAIRA-UMMCILCDSA-N	-2	0	357.187	-3.014	1	0	in-vivo	FAAFRL
C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000040565351	208255992	/nfs/dbraw/zinc/25/59/92/208255992.db2.gz	RNMQNSMFXSJHMN-BQBZGAKWSA-N	-2	0	356.291	-2.915	1	0		FAAFRL
O=C([O-])CC[C@H](NC(=O)C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000040650988	205075805	/nfs/dbraw/zinc/07/58/05/205075805.db2.gz	WSSNFYMHSJPPNV-KJVSCGQISA-N	-2	0	351.308	-3.347	1	0		FAAFRL
O=C([O-])CC[C@@H](NC(=O)C[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000040655642	220914540	/nfs/dbraw/zinc/91/45/40/220914540.db2.gz	WSSNFYMHSJPPNV-SPWUHECRSA-N	-2	0	351.308	-3.347	1	0		FAAFRL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000042878196	205098196	/nfs/dbraw/zinc/09/81/96/205098196.db2.gz	UYQVKJRMCSWIIN-VWJPMABRSA-N	-2	0	367.318	-1.407	1	0		FAAFRL
CCc1cn([C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	ZINC000048998988	205167579	/nfs/dbraw/zinc/16/75/79/205167579.db2.gz	SIHFJGHFGIXZKJ-ODXREFDESA-N	-2	0	352.236	-2.173	1	0		FAAFRL
Nc1nc2c(ncn2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000049015497	205166848	/nfs/dbraw/zinc/16/68/48/205166848.db2.gz	KQJMOJABMFAPCE-BDXYJKHTSA-N	-2	0	362.239	-2.281	1	0		FAAFRL
CCc1cn([C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)nc1N	ZINC000049018083	205167336	/nfs/dbraw/zinc/16/73/36/205167336.db2.gz	SKGFOLAMDDXPCJ-DQUBFYRCSA-N	-2	0	351.252	-1.884	1	0		FAAFRL
CN1C=Nc2c(ncn2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[C@@H]1N	ZINC000049089208	205168750	/nfs/dbraw/zinc/16/87/50/205168750.db2.gz	PXQPOBTUNIUPSD-NAHXDTDZSA-N	-2	0	363.267	-1.826	1	0		FAAFRL
CNc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049089252	205168895	/nfs/dbraw/zinc/16/88/95/205168895.db2.gz	WETVNPRPZIYMAC-FCKMSMMTSA-N	-2	0	361.251	-1.404	1	0		FAAFRL
C=Cc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000049089277	221019811	/nfs/dbraw/zinc/01/98/11/221019811.db2.gz	GJSWNSHGOOIJLU-GKYFRMCYSA-N	-2	0	374.246	-1.509	1	0		FAAFRL
O=c1[nH]cnc2c1NCN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000062178454	212030094	/nfs/dbraw/zinc/03/00/94/212030094.db2.gz	JTAKDJLNMDBJEP-KQYNXXCUSA-N	-2	0	350.224	-2.485	1	0		FAAFRL
CC(=O)NCc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)nn1	ZINC000066077721	221239994	/nfs/dbraw/zinc/23/99/94/221239994.db2.gz	WKSDLIPBAPRDGN-ZYUZMQFOSA-N	-2	0	352.240	-2.357	1	0		FAAFRL
Nc1nc2c(ncn2CCOC[P@@](=O)([O-])OP(=O)([O-])[O-])c(=O)[nH]1	ZINC000066113430	205364706	/nfs/dbraw/zinc/36/47/06/205364706.db2.gz	HTCVLHBMFDJHHS-UHFFFAOYSA-N	-3	0	369.167	-1.029	1	0		FAAFRL
Nc1nc(C(=O)N[C@@H](CO)C(=O)[O-])c(N)nc1C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000073197526	221559987	/nfs/dbraw/zinc/55/99/87/221559987.db2.gz	XHNJXRDGTITISI-IMJSIDKUSA-N	-2	0	372.294	-4.008	1	0		FAAFRL
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCC(=O)[O-])O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000096272821	222107514	/nfs/dbraw/zinc/10/75/14/222107514.db2.gz	YQSMYJOOPDMENX-MMCFUQFSSA-N	-2	0	351.308	-2.999	1	0		FAAFRL
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](COP(=O)([O-])[O-])[S@@]1=O	ZINC000169368074	206253540	/nfs/dbraw/zinc/25/35/40/206253540.db2.gz	XOFMECDXZUZTRD-NTUWWLDISA-N	-2	0	363.292	-1.102	1	0		FAAFRL
Nc1nc2c(ncn2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000019418783	220256359	/nfs/dbraw/zinc/25/63/59/220256359.db2.gz	RQFCJASXJCIDSX-BDXYJKHTSA-N	-2	0	363.223	-2.570	2	0		FAAFRL
Nc1c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000077313080	483691436	/nfs/dbraw/zinc/69/14/36/483691436.db2.gz	PDKDYNDYMPZOAY-JJMRIXEYSA-N	-2	0	374.306	-3.841	2	0		FAAFRL