smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](C(=O)[O-])c1n[n-]c2nc(N)[nH]c(=O)c2c1=O	ZINC000095920535	185032091	/nfs/dbraw/zinc/03/20/91/185032091.db2.gz	GMTZUGVMBRNPHI-UWTATZPHSA-N	-2	0	251.202	-1.223	1	0	in-vitro	CAAFRL
O=P([O-])([O-])OC[C@@H](CO)OP(=O)([O-])[O-]	ZINC000005131952	170069337	/nfs/dbraw/zinc/06/93/37/170069337.db2.gz	IBPDKUYWDGDBQW-GSVOUGTGSA-N	-4	0	252.052	-1.434	1	0		CAAFRL
O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000008551321	170339779	/nfs/dbraw/zinc/33/97/79/170339779.db2.gz	HXXFSFRBOHSIMQ-DSOBHZJASA-N	-2	0	260.135	-3.104	1	0		CAAFRL
O=C([O-])C(OCC[C@@H](O)Cn1cncn1)C(=O)[O-]	ZINC000027632389	171525350	/nfs/dbraw/zinc/52/53/50/171525350.db2.gz	OGVNPNCVGGVWTN-ZCFIWIBFSA-N	-2	0	259.218	-1.417	1	0		CAAFRL
C=C(O[C@@H]1C=C(C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000028007318	171543767	/nfs/dbraw/zinc/54/37/67/171543767.db2.gz	YBMXODXEIPCYPT-VGRMVHKJSA-N	-2	0	260.198	-1.923	1	0		CAAFRL
[NH3+][C@@]1(C(=O)[O-])C[C@@H](C(=O)[O-])N(C(=O)/C=C/C(=O)[O-])C1	ZINC000035823335	172423051	/nfs/dbraw/zinc/42/30/51/172423051.db2.gz	ZALHFQNLXQORTH-FGLATXDZSA-N	-2	0	272.213	-1.905	1	0	in-vitro	CAAFRL
O=c1[nH]ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000040379718	174250090	/nfs/dbraw/zinc/25/00/90/174250090.db2.gz	JADCKEVLFYMKEW-KVTDHHQDSA-N	-2	0	297.160	-2.700	1	0		CAAFRL
O=C([O-])C[C@H](NC(=O)COP(=O)([O-])[O-])C(=O)[O-]	ZINC000045350536	175361655	/nfs/dbraw/zinc/36/16/55/175361655.db2.gz	SFVAZOUEOAURHO-VKHMYHEASA-N	-4	0	271.118	-1.860	1	0		CAAFRL
O=C([O-])C(C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000045392782	175375970	/nfs/dbraw/zinc/37/59/70/175375970.db2.gz	MYDUKVYWAUXIDG-IBZJBIPRSA-N	-2	0	266.202	-3.038	1	0		CAAFRL
O=C([O-])C(O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000069480536	574415428	/nfs/dbraw/zinc/41/54/28/574415428.db2.gz	BGVSOTZXOHBCMV-HZLVTQRSSA-N	-3	0	276.134	-1.979	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C(O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000069480541	574415445	/nfs/dbraw/zinc/41/54/45/574415445.db2.gz	BGVSOTZXOHBCMV-NUNKFHFFSA-N	-3	0	276.134	-1.979	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C(=O)C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003869258	560190370	/nfs/dbraw/zinc/19/03/70/560190370.db2.gz	PJWIPEXIFFQAQZ-UYFOZJQFSA-N	-3	0	288.145	-2.778	1	0	in-vitro,metabolite	CAAFRL
CC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000004096392	560194044	/nfs/dbraw/zinc/19/40/44/560194044.db2.gz	QIIZYFWCULOBMW-DBRKOABJSA-N	-2	0	274.162	-2.872	1	0	in-vitro	CAAFRL
O=P([O-])([O-])O[C@]1(CO)[C@H](O)[C@H](O)CO[C@@H]1O	ZINC000004096160	560193790	/nfs/dbraw/zinc/19/37/90/560193790.db2.gz	KJBDAGKSWBPSGR-ARQDHWQXSA-N	-2	0	260.135	-3.103	1	0	in-vitro	CAAFRL
O=P([O-])([O-])OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000004096187	560193803	/nfs/dbraw/zinc/19/38/03/560193803.db2.gz	NBSCHQHZLSJFNQ-RUTHBDMASA-N	-2	0	260.135	-3.104	1	0	in-vitro	CAAFRL
O=P([O-])([O-])OC[C@H]1O[C@@H](OP(=O)([O-])[O-])C[C@@H]1O	ZINC000004096341	560193990	/nfs/dbraw/zinc/19/39/90/560193990.db2.gz	GBXLSZYXQQKEER-LMVFSUKVSA-N	-4	0	294.089	-1.319	1	0	in-vitro	CAAFRL
CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000004096391	560194095	/nfs/dbraw/zinc/19/40/95/560194095.db2.gz	QIIZYFWCULOBMW-XZBKPIIZSA-N	-2	0	274.162	-2.872	1	0	in-vitro	CAAFRL
O=P([O-])([O-])OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	ZINC000004097070	560194407	/nfs/dbraw/zinc/19/44/07/560194407.db2.gz	GACTWZZMVMUKNG-DPYQTVNSSA-N	-2	0	262.151	-3.468	1	0	in-vitro,metabolite	CAAFRL
O=C([O-])[C@@H](CS(=O)(=O)[O-])OP(=O)([O-])[O-]	ZINC000013546753	560219625	/nfs/dbraw/zinc/21/96/25/560219625.db2.gz	CABHHUMGNFUZCZ-UWTATZPHSA-N	-4	0	250.121	-1.563	1	0	in-vitro	CAAFRL
[NH3+][C@@H](CC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000032839141	571744868	/nfs/dbraw/zinc/74/48/68/571744868.db2.gz	DBMVITQDGVMXEY-CRCLSJGQSA-N	-2	0	262.218	-1.777	1	0	endogenous,in-man	CAAFRL
O=C([O-])C[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000001529965	574411191	/nfs/dbraw/zinc/41/11/91/574411191.db2.gz	OLUPOJQIFXQXIT-AWFVSMACSA-N	-3	0	258.119	-2.139	1	0	endogenous,in-vitro	CAAFRL
O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000003869808	574412085	/nfs/dbraw/zinc/41/20/85/574412085.db2.gz	JDTUMPKOJBQPKX-BDVNFPICSA-N	-2	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRL
[NH3+][C@H](CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000005380642	574412501	/nfs/dbraw/zinc/41/25/01/574412501.db2.gz	JTJZAUVWVBUZAU-UHNVWZDZSA-N	-2	0	262.218	-1.777	1	0	endogenous,in-vitro	CAAFRL
O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000030320729	574413983	/nfs/dbraw/zinc/41/39/83/574413983.db2.gz	JDTUMPKOJBQPKX-ZTYPAOSTSA-N	-2	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRL
O=C(CO)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000104865737	186029528	/nfs/dbraw/zinc/02/95/28/186029528.db2.gz	JDTUMPKOJBQPKX-AXMZGBSTSA-N	-2	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])[C@@H]1C[NH2+][C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@@H]1O	ZINC000256004826	190001127	/nfs/dbraw/zinc/00/11/27/190001127.db2.gz	UOPZEWVVILIZJY-TXICZTDVSA-N	-2	0	272.179	-1.983	1	0		CAAFRL
O=C([O-])[C@@H]1C[NH2+][C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H]1O	ZINC000256004825	190001410	/nfs/dbraw/zinc/00/14/10/190001410.db2.gz	UOPZEWVVILIZJY-KKQCNMDGSA-N	-2	0	272.179	-1.983	1	0		CAAFRL
O=P([O-])([O-])OC[C@H](CO)OP(=O)([O-])[O-]	ZINC000005131798	170069411	/nfs/dbraw/zinc/06/94/11/170069411.db2.gz	IBPDKUYWDGDBQW-VKHMYHEASA-N	-4	0	252.052	-1.434	1	0		CAAFRL
O=P([O-])([O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)CO	ZINC000005132034	170069518	/nfs/dbraw/zinc/06/95/18/170069518.db2.gz	RSCVCIHYYQHRMQ-JGWLITMVSA-N	-2	0	262.151	-3.468	1	0	in-vitro	CAAFRL
O=C([O-])C(OCC[C@H](O)Cn1cncn1)C(=O)[O-]	ZINC000027632384	171525497	/nfs/dbraw/zinc/52/54/97/171525497.db2.gz	OGVNPNCVGGVWTN-LURJTMIESA-N	-2	0	259.218	-1.417	1	0		CAAFRL
O=C([O-])C[C@@H](C(=O)[O-])N1C[P@@](=O)([O-])CC1=O	ZINC000045347208	175361058	/nfs/dbraw/zinc/36/10/58/175361058.db2.gz	LJIIOYZIUZTSEE-BYPYZUCNSA-N	-3	0	251.131	-1.016	1	0		CAAFRL
O=C([O-])C[C@H](NC(=O)C[P@](=O)([O-])CCO)C(=O)[O-]	ZINC000045347712	175361252	/nfs/dbraw/zinc/36/12/52/175361252.db2.gz	WGSOYNWHEMIIPU-YFKPBYRVSA-N	-3	0	283.173	-1.707	1	0		CAAFRL
O=C([O-])C[C@H](NC(=O)C[P@@](=O)([O-])CC(=O)[O-])C(=O)[O-]	ZINC000045352632	175361548	/nfs/dbraw/zinc/36/15/48/175361548.db2.gz	PEEDSLMOZKNZER-BYPYZUCNSA-N	-4	0	297.156	-1.615	1	0		CAAFRL
O=C([O-])C[C@H](NC(=O)OC[P@](=O)([O-])O)C(=O)[O-]	ZINC000045352644	175361639	/nfs/dbraw/zinc/36/16/39/175361639.db2.gz	AINHJPYNUAGCNL-VKHMYHEASA-N	-3	0	271.118	-1.224	1	0		CAAFRL
O=C1OC(=CCn2c(=O)[n-]c(=O)[nH]c2=O)C([O-])=C1O	ZINC000072171021	176333167	/nfs/dbraw/zinc/33/31/67/176333167.db2.gz	SEJZCBSFUKUTMN-IWQZZHSRSA-N	-2	0	269.169	-2.007	1	0		CAAFRL
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)C(=O)OP(=O)([O-])[O-]	ZINC000069480513	574415392	/nfs/dbraw/zinc/41/53/92/574415392.db2.gz	XPEPNEJTVMFVBX-GJBJXMDJSA-N	-3	0	260.091	-3.210	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000069480555	574415439	/nfs/dbraw/zinc/41/54/39/574415439.db2.gz	BIRSGZKFKXLSJQ-AIHAYLRMSA-N	-3	0	276.134	-3.376	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000069480551	574415451	/nfs/dbraw/zinc/41/54/51/574415451.db2.gz	BIRSGZKFKXLSJQ-SKNVOMKLSA-N	-3	0	276.134	-3.376	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C(O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000069480526	574415454	/nfs/dbraw/zinc/41/54/54/574415454.db2.gz	BGVSOTZXOHBCMV-UZBSEBFBSA-N	-3	0	276.134	-1.979	1	0	endogenous,in-vitro	CAAFRL
[NH3+][C@@H](CC[P@@](=O)([O-])[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000049125593	527331397	/nfs/dbraw/zinc/33/13/97/527331397.db2.gz	WCHLSNCUKVAGGK-WHFBIAKZSA-N	-3	0	283.173	-1.013	1	0		CAAFRL
O=C([O-])[C@](O)(COP(=O)([O-])[O-])[C@H](O)[C@H](O)CO	ZINC000004096359	560193891	/nfs/dbraw/zinc/19/38/91/560193891.db2.gz	UJTMIRNFEXKGMS-KODRXGBYSA-N	-3	0	276.134	-3.375	1	0	in-vitro	CAAFRL
O=C([O-])[C@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)CO	ZINC000004096357	560193930	/nfs/dbraw/zinc/19/39/30/560193930.db2.gz	UJTMIRNFEXKGMS-FKZODXBYSA-N	-3	0	276.134	-3.375	1	0	in-vitro	CAAFRL
O=C([O-])[C@H]1O[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000004096695	571685562	/nfs/dbraw/zinc/68/55/62/571685562.db2.gz	AIQDYKMWENWVQJ-WAXACMCWSA-N	-3	0	274.118	-3.012	1	0	endogenous,in-man	CAAFRL
N=C(NC=O)N[C@@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000012496759	571695269	/nfs/dbraw/zinc/69/52/69/571695269.db2.gz	OKXISSDNJVDCJE-KKQCNMDGSA-N	-2	0	285.149	-3.230	1	0	endogenous,in-man	CAAFRL
[NH3+][C@@H](CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000032839138	571744879	/nfs/dbraw/zinc/74/48/79/571744879.db2.gz	DBMVITQDGVMXEY-WHFBIAKZSA-N	-2	0	262.218	-1.777	1	0	endogenous,in-man	CAAFRL
O=C([O-])C(=O)C[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000001529167	574411149	/nfs/dbraw/zinc/41/11/49/574411149.db2.gz	OVPRPPOVAXRCED-UCORVYFPSA-N	-3	0	258.119	-2.139	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C[C@@H](OC(=O)C[P@](=O)([O-])O)C(=O)[O-]	ZINC000005502242	170104942	/nfs/dbraw/zinc/10/49/42/170104942.db2.gz	LXIPYIKQGZJJIL-GSVOUGTGSA-N	-3	0	256.103	-1.365	1	0		CAAFRL
Cc1[n-]n(-c2ncc(C(=O)[O-])c(=O)[nH]2)c(=O)c1CCO	ZINC000005503725	170105329	/nfs/dbraw/zinc/10/53/29/170105329.db2.gz	YQXWPQBDEPAWFL-UHFFFAOYSA-N	-2	0	280.240	-1.210	1	0		CAAFRL
O=C([O-])[C@@H]([C@H](C(=O)[O-])[P@](=O)([O-])O)P(=O)([O-])O	ZINC000006006521	170167773	/nfs/dbraw/zinc/16/77/73/170167773.db2.gz	SQCGCSDAPBUORZ-JCYAYHJZSA-N	-4	0	278.046	-1.752	1	0		CAAFRL
O=C([O-])[C@H]([C@H](C(=O)[O-])P(=O)([O-])O)[P@](=O)([O-])O	ZINC000006006524	170167857	/nfs/dbraw/zinc/16/78/57/170167857.db2.gz	SQCGCSDAPBUORZ-XIXRPRMCSA-N	-4	0	278.046	-1.752	1	0		CAAFRL
C[C@]1(OP(=O)([O-])[O-])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000006067408	170173855	/nfs/dbraw/zinc/17/38/55/170173855.db2.gz	QZBAZODTRUGOQS-XUUWZHRGSA-N	-2	0	274.162	-2.714	1	0	in-vivo	CAAFRL
C=C(O[C@@H]1C=C(C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000028007324	171543952	/nfs/dbraw/zinc/54/39/52/171543952.db2.gz	YBMXODXEIPCYPT-OOJXKGFFSA-N	-2	0	260.198	-1.923	1	0		CAAFRL
O=C([O-])[C@@H]1CCC(=O)N[C@H](C(=O)[O-])CCC(=O)N1	ZINC000035276185	172096423	/nfs/dbraw/zinc/09/64/23/172096423.db2.gz	XVIMSIQMNOMBGF-WDSKDSINSA-N	-2	0	258.230	-1.301	1	0		CAAFRL
O=c1ccn(COCCOP(=O)([O-])[O-])c(=O)[nH]1	ZINC000045291142	175353908	/nfs/dbraw/zinc/35/39/08/175353908.db2.gz	QQXODIYVVBVZDS-UHFFFAOYSA-N	-2	0	266.146	-1.380	1	0		CAAFRL
O=C([O-])C[C@H](NC(=O)NC[P@](=O)([O-])O)C(=O)[O-]	ZINC000045375158	175365232	/nfs/dbraw/zinc/36/52/32/175365232.db2.gz	XKICVVMELPMBHX-VKHMYHEASA-N	-3	0	270.134	-1.651	1	0		CAAFRL
O=C([O-])C[C@H](NC(=O)C[P@@H](=O)CO)C(=O)[O-]	ZINC000045392421	175375476	/nfs/dbraw/zinc/37/54/76/175375476.db2.gz	KALMNLLBQKBWSA-BYPYZUCNSA-N	-2	0	253.147	-1.460	1	0		CAAFRL
O=P([O-])([O-])OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O	ZINC000002386390	495082903	/nfs/dbraw/zinc/08/29/03/495082903.db2.gz	INAPMGSXUVUWAF-LXOASSSBSA-N	-2	0	260.135	-3.718	1	0	endogenous,in-man	CAAFRL
O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000030320725	574413977	/nfs/dbraw/zinc/41/39/77/574413977.db2.gz	JDTUMPKOJBQPKX-BNHYGAARSA-N	-2	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)OP(=O)([O-])[O-]	ZINC000069480516	574415386	/nfs/dbraw/zinc/41/53/86/574415386.db2.gz	XPEPNEJTVMFVBX-XZIMBLGRSA-N	-3	0	260.091	-3.210	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000069480531	574415448	/nfs/dbraw/zinc/41/54/48/574415448.db2.gz	BGVSOTZXOHBCMV-FLRLBIABSA-N	-3	0	276.134	-1.979	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C(O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000069480528	574415458	/nfs/dbraw/zinc/41/54/58/574415458.db2.gz	BGVSOTZXOHBCMV-JJYYJPOSSA-N	-3	0	276.134	-1.979	1	0	endogenous,in-vitro	CAAFRL
O=P([O-])([O-])OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000003869396	560190489	/nfs/dbraw/zinc/19/04/89/560190489.db2.gz	NBSCHQHZLSJFNQ-GKFJPSPNSA-N	-2	0	260.135	-3.104	1	0	in-vitro,metabolite	CAAFRL
O=C([O-])C(=O)C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003869256	560190341	/nfs/dbraw/zinc/19/03/41/560190341.db2.gz	PJWIPEXIFFQAQZ-LFRDXLMFSA-N	-3	0	288.145	-2.778	1	0	in-vitro,metabolite	CAAFRL
O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003869563	560190529	/nfs/dbraw/zinc/19/05/29/560190529.db2.gz	BDUIIKXSXFDPEC-KUCRYNDESA-N	-3	0	274.118	-3.168	1	0	in-vitro,metabolite	CAAFRL
O=C([O-])[C@](O)(COP(=O)([O-])[O-])[C@H](O)[C@@H](O)CO	ZINC000004096358	560193992	/nfs/dbraw/zinc/19/39/92/560193992.db2.gz	UJTMIRNFEXKGMS-RPDRRWSUSA-N	-3	0	276.134	-3.375	1	0	in-vitro	CAAFRL
O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	ZINC000008551620	560209351	/nfs/dbraw/zinc/20/93/51/560209351.db2.gz	NBSCHQHZLSJFNQ-RXRWUWDJSA-N	-2	0	260.135	-3.104	1	0	in-vitro	CAAFRL
O=P([O-])([O-])OC[C@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012502130	560212460	/nfs/dbraw/zinc/21/24/60/560212460.db2.gz	SDADNVAZGVDAIM-KLJZZCKASA-N	-2	0	290.161	-3.744	1	0	in-vitro	CAAFRL
O=P([O-])([O-])O[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000013507637	560217702	/nfs/dbraw/zinc/21/77/02/560217702.db2.gz	SIUIENVKPUKAHD-VFUOTHLCSA-N	-2	0	260.135	-3.104	1	0	in-vitro	CAAFRL
O=C([O-])[C@@H]1C[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000013539758	560219056	/nfs/dbraw/zinc/21/90/56/560219056.db2.gz	ICIUJGMQSZZMJS-MOJAZDJTSA-N	-3	0	272.146	-1.940	1	0	in-vitro,metabolite	CAAFRL
C[S@](=O)(CC[C@H]([NH3+])C(=O)[O-])=NP(=O)([O-])[O-]	ZINC000014653634	560224031	/nfs/dbraw/zinc/22/40/31/560224031.db2.gz	QQFOFBSCSWFFPB-NMAPHRJESA-N	-2	0	260.208	-1.021	1	0	in-vitro	CAAFRL
O=P([O-])([O-])OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000015273183	560230109	/nfs/dbraw/zinc/23/01/09/560230109.db2.gz	CBIDVWSRUUODHL-CXNFULCWSA-N	-2	0	290.161	-3.742	1	0	in-vitro	CAAFRL
O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000013477407	571701994	/nfs/dbraw/zinc/70/19/94/571701994.db2.gz	BIRSGZKFKXLSJQ-MGCNEYSASA-N	-3	0	276.134	-3.376	1	0	endogenous,in-vivo	CAAFRL
O=C(COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@H](O)CO	ZINC000003869687	571683945	/nfs/dbraw/zinc/68/39/45/571683945.db2.gz	ZKLLSNQJRLJIGT-PQLUHFTBSA-N	-2	0	260.135	-3.260	1	0	endogenous,in-man	CAAFRL
CSC[C@@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000012494664	571694473	/nfs/dbraw/zinc/69/44/73/571694473.db2.gz	JTFITTQBRJDSTL-SLPGGIOYSA-N	-2	0	260.204	-1.095	1	0	endogenous,in-man	CAAFRL
[NH3+][C@H](CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000032839139	571744678	/nfs/dbraw/zinc/74/46/78/571744678.db2.gz	DBMVITQDGVMXEY-UHNVWZDZSA-N	-2	0	262.218	-1.777	1	0	endogenous,in-man	CAAFRL
O=C(COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H](O)CO	ZINC000003869686	574412089	/nfs/dbraw/zinc/41/20/89/574412089.db2.gz	ZKLLSNQJRLJIGT-ZXEDONINSA-N	-2	0	260.135	-3.260	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C(=O)C[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000001529168	574411142	/nfs/dbraw/zinc/41/11/42/574411142.db2.gz	OVPRPPOVAXRCED-WUJLRWPWSA-N	-3	0	258.119	-2.139	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000001529964	574411181	/nfs/dbraw/zinc/41/11/81/574411181.db2.gz	OLUPOJQIFXQXIT-BBIVZNJYSA-N	-3	0	258.119	-2.139	1	0	endogenous,in-vitro	CAAFRL
O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003869807	574412082	/nfs/dbraw/zinc/41/20/82/574412082.db2.gz	JDTUMPKOJBQPKX-MVIOUDGNSA-N	-2	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRL
O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000056871166	574415286	/nfs/dbraw/zinc/41/52/86/574415286.db2.gz	JDTUMPKOJBQPKX-DBRKOABJSA-N	-2	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRL
NC(=O)C[C@H](N)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486418	574415741	/nfs/dbraw/zinc/41/57/41/574415741.db2.gz	MVQDKKSIWDBEFI-BYPYZUCNSA-N	-2	0	261.234	-1.545	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C(O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000100042806	574417221	/nfs/dbraw/zinc/41/72/21/574417221.db2.gz	BGVSOTZXOHBCMV-YVZJFKFKSA-N	-3	0	276.134	-1.979	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C(O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000100042828	574417224	/nfs/dbraw/zinc/41/72/24/574417224.db2.gz	BGVSOTZXOHBCMV-PZGQECOJSA-N	-3	0	276.134	-1.979	1	0	endogenous,in-vitro	CAAFRL
CCS(=O)(=O)NCCn1nnc(C(=O)[O-])c1C(=O)[O-]	ZINC000095595493	185014646	/nfs/dbraw/zinc/01/46/46/185014646.db2.gz	HHQBJBLHQWQERR-UHFFFAOYSA-N	-2	0	292.273	-1.386	1	0		CAAFRL
CS(=O)(=O)NCCn1nnc(C(=O)[O-])c1C(=O)[O-]	ZINC000095597280	185015594	/nfs/dbraw/zinc/01/55/94/185015594.db2.gz	AQLBHUYNCHAJNZ-UHFFFAOYSA-N	-2	0	278.246	-1.776	1	0		CAAFRL
O=C(CO)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000104869509	186030036	/nfs/dbraw/zinc/03/00/36/186030036.db2.gz	JDTUMPKOJBQPKX-YTLHQDLWSA-N	-2	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRL
O=C(CO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000104869514	186030094	/nfs/dbraw/zinc/03/00/94/186030094.db2.gz	JDTUMPKOJBQPKX-UCROKIRRSA-N	-2	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRL
O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000004095568	372767712	/nfs/dbraw/zinc/76/77/12/372767712.db2.gz	HXXFSFRBOHSIMQ-GKFJPSPNSA-N	-2	0	260.135	-3.104	1	0	in-vitro	CAAFRL
O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F	ZINC000005830076	170144711	/nfs/dbraw/zinc/14/47/11/170144711.db2.gz	LXEHNDWFCMGWAY-QZABAPFNSA-N	-2	0	262.126	-2.127	1	0	in-vitro	CAAFRL
O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000008551509	170339977	/nfs/dbraw/zinc/33/99/77/170339977.db2.gz	NBSCHQHZLSJFNQ-TVIMKVIFSA-N	-2	0	260.135	-3.104	1	0		CAAFRL
O=C([O-])C(C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000045392786	175375724	/nfs/dbraw/zinc/37/57/24/175375724.db2.gz	MYDUKVYWAUXIDG-UUKZCLBUSA-N	-2	0	266.202	-3.038	1	0		CAAFRL
O=C([O-])C(O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000069480521	574415395	/nfs/dbraw/zinc/41/53/95/574415395.db2.gz	BGVSOTZXOHBCMV-BXXZVTAOSA-N	-3	0	276.134	-1.979	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000069480552	574415423	/nfs/dbraw/zinc/41/54/23/574415423.db2.gz	BIRSGZKFKXLSJQ-LECHCGJUSA-N	-3	0	276.134	-3.376	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])[C@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)CO	ZINC000001529893	560181141	/nfs/dbraw/zinc/18/11/41/560181141.db2.gz	UJTMIRNFEXKGMS-IWGUZYHVSA-N	-3	0	276.134	-3.375	1	0	in-vitro	CAAFRL
O=C([O-])C(=O)C[C@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003869257	560190401	/nfs/dbraw/zinc/19/04/01/560190401.db2.gz	PJWIPEXIFFQAQZ-OTWZMJIISA-N	-3	0	288.145	-2.778	1	0	in-vitro,metabolite	CAAFRL
CC(=O)N[C@H](CCC(=O)OP(=O)([O-])[O-])C(=O)[O-]	ZINC000003870082	560190616	/nfs/dbraw/zinc/19/06/16/560190616.db2.gz	FCVIHFVSXHOPSW-RXMQYKEDSA-N	-3	0	269.146	-1.008	1	0	in-vitro	CAAFRL
O=P([O-])([O-])O[C@@]1(CO)[C@H](O)OC[C@@H](O)[C@H]1O	ZINC000004096159	560193817	/nfs/dbraw/zinc/19/38/17/560193817.db2.gz	KJBDAGKSWBPSGR-KVTDHHQDSA-N	-2	0	260.135	-3.103	1	0	in-vitro	CAAFRL
O=C([O-])[C@H]1C[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000013539832	560218990	/nfs/dbraw/zinc/21/89/90/560218990.db2.gz	ICIUJGMQSZZMJS-KAZBKCHUSA-N	-3	0	272.146	-1.940	1	0	in-vitro,metabolite	CAAFRL
CSC[C@H]1O[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000004096345	571684979	/nfs/dbraw/zinc/68/49/79/571684979.db2.gz	JTFITTQBRJDSTL-KAZBKCHUSA-N	-2	0	260.204	-1.095	1	0	endogenous,in-man	CAAFRL
CSC[C@@H]1O[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000012494658	571694307	/nfs/dbraw/zinc/69/43/07/571694307.db2.gz	JTFITTQBRJDSTL-KCDKBNATSA-N	-2	0	260.204	-1.095	1	0	endogenous,in-man	CAAFRL
[NH3+][C@H](CC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000032839143	571744696	/nfs/dbraw/zinc/74/46/96/571744696.db2.gz	DBMVITQDGVMXEY-RFZPGFLSSA-N	-2	0	262.218	-1.777	1	0	endogenous,in-man	CAAFRL
O=C([O-])C[C@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000001529962	574411177	/nfs/dbraw/zinc/41/11/77/574411177.db2.gz	OLUPOJQIFXQXIT-DZSWIPIPSA-N	-3	0	258.119	-2.139	1	0	endogenous,in-vitro	CAAFRL
[NH3+][C@H](CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000005380648	574412500	/nfs/dbraw/zinc/41/25/00/574412500.db2.gz	JTJZAUVWVBUZAU-RFZPGFLSSA-N	-2	0	262.218	-1.777	1	0	endogenous,in-vitro	CAAFRL
[NH3+][C@@H](CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000005380646	574412513	/nfs/dbraw/zinc/41/25/13/574412513.db2.gz	JTJZAUVWVBUZAU-CRCLSJGQSA-N	-2	0	262.218	-1.777	1	0	endogenous,in-vitro	CAAFRL
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000008551136	574412857	/nfs/dbraw/zinc/41/28/57/574412857.db2.gz	JDTUMPKOJBQPKX-VZFHVOOUSA-N	-2	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C(O)[C@@H](O)[C@@H](O)C(=O)OP(=O)([O-])[O-]	ZINC000069480514	574415420	/nfs/dbraw/zinc/41/54/20/574415420.db2.gz	UPIOCYXPGSCIEL-NPKIIWCNSA-N	-3	0	260.091	-1.813	1	0	endogenous,in-vitro	CAAFRL
NC(=O)C[C@@H](N)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486415	574415712	/nfs/dbraw/zinc/41/57/12/574415712.db2.gz	MVQDKKSIWDBEFI-SCSAIBSYSA-N	-2	0	261.234	-1.545	1	0	endogenous,in-vitro	CAAFRL
O=C([O-])C(O)[C@H](O)[C@@H](O)C(=O)OP(=O)([O-])[O-]	ZINC000100042751	574417227	/nfs/dbraw/zinc/41/72/27/574417227.db2.gz	UPIOCYXPGSCIEL-BIZFKFMOSA-N	-3	0	260.091	-1.813	1	0	endogenous,in-vitro	CAAFRL