smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=P([O-])([O-])OC[C@@H](O)[C@H](O)CO	ZINC000001529672	560180968	/nfs/dbraw/zinc/18/09/68/560180968.db2.gz	QRDCEYBRRFPBMZ-QWWZWVQMSA-N	-2	0	202.099	-2.190	1	0	in-vitro	BAAFRL
[NH2+]=C1N(CC(=O)[O-])CCN1P(=O)([O-])[O-]	ZINC000001541798	181206449	/nfs/dbraw/zinc/20/64/49/181206449.db2.gz	CUPWIVAPVWUAHI-UHFFFAOYSA-N	-2	0	223.125	-1.284	1	0		BAAFRL
O=c1cnn(CC=CC[P@](=O)([O-])O)c(=O)[n-]1	ZINC000001647362	183008779	/nfs/dbraw/zinc/00/87/79/183008779.db2.gz	ACXAVPIQKKPRPO-OWOJBTEDSA-N	-2	0	247.147	-1.335	1	0		BAAFRL
O=C([O-])C(=O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000003869289	560190387	/nfs/dbraw/zinc/19/03/87/560190387.db2.gz	MZJFVXDTNBHTKZ-REOHCLBHSA-N	-3	0	214.066	-1.890	1	0	in-vitro	BAAFRL
[NH3+][C@H](CCC(=O)OP(=O)([O-])[O-])C(=O)[O-]	ZINC000003870044	560190592	/nfs/dbraw/zinc/19/05/92/560190592.db2.gz	PJRXVIJAERNUIP-GSVOUGTGSA-N	-2	0	227.109	-1.186	1	0	in-vitro	BAAFRL
[NH3+][C@H](C(=O)[O-])C1[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000003995768	560193135	/nfs/dbraw/zinc/19/31/35/560193135.db2.gz	MATPZHBYOVDBLI-XABMDNGQSA-N	-2	0	203.150	-1.570	1	0	in-vitro	BAAFRL
[NH3+]C1(C(=O)[O-])C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	ZINC000003995850	181329702	/nfs/dbraw/zinc/32/97/02/181329702.db2.gz	FERIKTBTNCSGJS-OBLUMXEWSA-N	-2	0	217.177	-1.036	1	0	in-vitro	BAAFRL
O=C([O-])C[C@@](O)(C[P@@H](=O)[O-])C(=O)[O-]	ZINC000005112776	560200576	/nfs/dbraw/zinc/20/05/76/560200576.db2.gz	ZKRDXWTUWPUWEG-RXMQYKEDSA-N	-3	0	212.094	-1.256	1	0	in-vitro	BAAFRL
O=C([O-])C[C@](O)(C[P@@H](=O)[O-])C(=O)[O-]	ZINC000005112783	560200550	/nfs/dbraw/zinc/20/05/50/560200550.db2.gz	ZKRDXWTUWPUWEG-YFKPBYRVSA-N	-3	0	212.094	-1.256	1	0	in-vitro	BAAFRL
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000005975491	574412668	/nfs/dbraw/zinc/41/26/68/574412668.db2.gz	HNECGPFIYSOYHF-HZLVTQRSSA-N	-3	0	246.108	-2.737	1	0	endogenous,in-vitro	BAAFRL
O=P([O-])([O-])OC[C@H](O)[C@@H](O)CO	ZINC000005975492	560204056	/nfs/dbraw/zinc/20/40/56/560204056.db2.gz	QRDCEYBRRFPBMZ-IMJSIDKUSA-N	-2	0	202.099	-2.190	1	0	in-vitro	BAAFRL
O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000005975496	574412651	/nfs/dbraw/zinc/41/26/51/574412651.db2.gz	HNECGPFIYSOYHF-NUNKFHFFSA-N	-3	0	246.108	-2.737	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000005975508	571690466	/nfs/dbraw/zinc/69/04/66/571690466.db2.gz	HNECGPFIYSOYHF-UZBSEBFBSA-N	-3	0	246.108	-2.737	1	0	endogenous,in-vivo	BAAFRL
C[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000008243935	574412848	/nfs/dbraw/zinc/41/28/48/574412848.db2.gz	KNYGWWDTPGSEPD-UYFOZJQFSA-N	-2	0	244.136	-2.233	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](C(=O)[O-])O1	ZINC000013432664	571701425	/nfs/dbraw/zinc/70/14/25/571701425.db2.gz	KUKCUROTFRBUNU-WITFEUSKSA-N	-2	0	204.134	-1.840	1	0	endogenous,in-man	BAAFRL
O=C([O-])C1=C[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O1	ZINC000013432666	560103231	/nfs/dbraw/zinc/10/32/31/560103231.db2.gz	KUKCUROTFRBUNU-ZBCLXGQLSA-N	-2	0	204.134	-1.840	1	0	biogenic,in-man	BAAFRL
C[C@@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000013508308	574413304	/nfs/dbraw/zinc/41/33/04/574413304.db2.gz	KNYGWWDTPGSEPD-PUFIMZNGSA-N	-2	0	244.136	-2.233	1	0	endogenous,in-vitro	BAAFRL
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000013536606	560218898	/nfs/dbraw/zinc/21/88/98/560218898.db2.gz	ZCDHQTZAGLCRPK-BXKVDMCESA-N	-2	0	246.152	-2.441	1	0	in-vitro,metabolite	BAAFRL
O=C([O-])CC[C@H](NC(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000013861542	182451570	/nfs/dbraw/zinc/45/15/70/182451570.db2.gz	UCYHRWDCLRXDTJ-BYPYZUCNSA-N	-3	0	248.191	-1.312	1	0		BAAFRL
CC(C)[C@H]([NH3+])C(=O)[N-]O[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000014585756	259302370	/nfs/dbraw/zinc/30/23/70/259302370.db2.gz	KXQRAPMNPUXYGT-FSPLSTOPSA-N	-2	0	248.235	-1.055	1	0		BAAFRL
O=C([O-])CS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	ZINC000014980308	182473184	/nfs/dbraw/zinc/47/31/84/182473184.db2.gz	IWJILVQLZBBHNA-DMTCNVIQSA-N	-3	0	224.190	-1.297	1	0		BAAFRL
[NH3+][C@H](C(=O)[O-])[C@H]1[C@H](CC(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000027523851	181608081	/nfs/dbraw/zinc/60/80/81/181608081.db2.gz	PQFJICGWSAKMIG-RARCZQNLSA-N	-2	0	217.177	-1.180	1	0		BAAFRL
CCC(=O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000028385987	168252653	/nfs/dbraw/zinc/25/26/53/168252653.db2.gz	IUHZTKMKBAVOCN-PHDIDXHHSA-N	-2	0	228.137	-1.203	1	0		BAAFRL
O=C([O-])[C@@H](CCO)NC(=O)C[P@@](=O)([O-])O	ZINC000028898686	182006777	/nfs/dbraw/zinc/00/67/77/182006777.db2.gz	OIBYCHQSRXCMTC-SCSAIBSYSA-N	-2	0	241.136	-1.884	1	0		BAAFRL
O=C([O-])[C@H](CCO)NC(=O)C[P@@](=O)([O-])O	ZINC000028898691	182005264	/nfs/dbraw/zinc/00/52/64/182005264.db2.gz	OIBYCHQSRXCMTC-BYPYZUCNSA-N	-2	0	241.136	-1.884	1	0		BAAFRL
O=C([O-])C(NC(=O)C[P@](=O)([O-])O)C(=O)[O-]	ZINC000028898720	182006573	/nfs/dbraw/zinc/00/65/73/182006573.db2.gz	UTSAMTJFYVPXMZ-UHFFFAOYSA-N	-3	0	241.092	-2.182	1	0		BAAFRL
O=C([O-])[C@@H](CO)NC(=O)C[P@@](=O)([O-])O	ZINC000028898724	182006205	/nfs/dbraw/zinc/00/62/05/182006205.db2.gz	MNHGOFPXQLSAFW-GSVOUGTGSA-N	-2	0	227.109	-2.274	1	0		BAAFRL
O=C([O-])[C@H](CO)NC(=O)C[P@@](=O)([O-])O	ZINC000028898728	182006343	/nfs/dbraw/zinc/00/63/43/182006343.db2.gz	MNHGOFPXQLSAFW-VKHMYHEASA-N	-2	0	227.109	-2.274	1	0		BAAFRL
C[C@H](O)[C@@H](NC(=O)C[P@@](=O)([O-])O)C(=O)[O-]	ZINC000028898738	177007783	/nfs/dbraw/zinc/00/77/83/177007783.db2.gz	LUXRBCGHLBPAKR-WVZVXSGGSA-N	-2	0	241.136	-1.886	1	0		BAAFRL
C[C@H](O)[C@H](NC(=O)C[P@@](=O)([O-])O)C(=O)[O-]	ZINC000028898748	177013526	/nfs/dbraw/zinc/01/35/26/177013526.db2.gz	LUXRBCGHLBPAKR-UCORVYFPSA-N	-2	0	241.136	-1.886	1	0		BAAFRL
O=c1ccn(CCOP(=O)([O-])[O-])c(=O)[nH]1	ZINC000045298466	183003527	/nfs/dbraw/zinc/00/35/27/183003527.db2.gz	DTVQZMXFZQIULD-UHFFFAOYSA-N	-2	0	236.120	-1.354	1	0		BAAFRL
CC(=O)[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000062237181	574415378	/nfs/dbraw/zinc/41/53/78/574415378.db2.gz	XBUYIELOLLPBOC-WDSKDSINSA-N	-2	0	242.120	-2.024	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000069480522	574415389	/nfs/dbraw/zinc/41/53/89/574415389.db2.gz	HECIKEYOHZLSNP-HRFVKAFMSA-N	-3	0	246.108	-1.339	1	0	endogenous,in-vitro	BAAFRL
[NH3+][C@H](CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486498	574415703	/nfs/dbraw/zinc/41/57/03/574415703.db2.gz	PEFPSSNNCOLIIQ-GSVOUGTGSA-N	-2	0	248.191	-1.336	1	0	endogenous,in-vitro	BAAFRL
[NH3+][C@@H](CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486502	574415725	/nfs/dbraw/zinc/41/57/25/574415725.db2.gz	PEFPSSNNCOLIIQ-VKHMYHEASA-N	-2	0	248.191	-1.336	1	0	endogenous,in-vitro	BAAFRL
C[C@@H](O)[C@@H](NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488573	574416418	/nfs/dbraw/zinc/41/64/18/574416418.db2.gz	TWNFFKVYMKRDCZ-CLZZGJSISA-N	-2	0	219.193	-1.199	1	0	endogenous,in-vitro	BAAFRL
C[C@H](O)[C@@H](NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488574	574416433	/nfs/dbraw/zinc/41/64/33/574416433.db2.gz	TWNFFKVYMKRDCZ-MHTLYPKNSA-N	-2	0	219.193	-1.199	1	0	endogenous,in-vitro	BAAFRL
C[C@@H](O)[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488576	574416428	/nfs/dbraw/zinc/41/64/28/574416428.db2.gz	TWNFFKVYMKRDCZ-FBCQKBJTSA-N	-2	0	219.193	-1.199	1	0	endogenous,in-vitro	BAAFRL
C[C@H](O)[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]	ZINC000069488578	574416413	/nfs/dbraw/zinc/41/64/13/574416413.db2.gz	TWNFFKVYMKRDCZ-FFWSUHOLSA-N	-2	0	219.193	-1.199	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000069488916	574416557	/nfs/dbraw/zinc/41/65/57/574416557.db2.gz	RRHDUJVJAWUZCW-XZIMBLGRSA-N	-2	0	210.138	-2.003	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000100042764	574417218	/nfs/dbraw/zinc/41/72/18/574417218.db2.gz	HECIKEYOHZLSNP-PWNYCUMCSA-N	-3	0	246.108	-1.339	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000100042782	574417215	/nfs/dbraw/zinc/41/72/15/574417215.db2.gz	HECIKEYOHZLSNP-GBXIJSLDSA-N	-3	0	246.108	-1.339	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000100042821	574417209	/nfs/dbraw/zinc/41/72/09/574417209.db2.gz	HECIKEYOHZLSNP-STHAYSLISA-N	-3	0	246.108	-1.339	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000100042929	574417212	/nfs/dbraw/zinc/41/72/12/574417212.db2.gz	IUQNAGFJAIOCNL-ZPAAKOCQSA-N	-2	0	208.122	-3.193	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000100042934	574417213	/nfs/dbraw/zinc/41/72/13/574417213.db2.gz	IUQNAGFJAIOCNL-XZIMBLGRSA-N	-2	0	208.122	-3.193	1	0	endogenous,in-vitro	BAAFRL
NC(=O)C[C@@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386015	574417449	/nfs/dbraw/zinc/41/74/49/574417449.db2.gz	VUNWIHOFKVSBQX-GSVOUGTGSA-N	-2	0	247.207	-1.935	1	0	endogenous,in-vitro	BAAFRL
NC(=O)C[C@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386017	574417428	/nfs/dbraw/zinc/41/74/28/574417428.db2.gz	VUNWIHOFKVSBQX-VKHMYHEASA-N	-2	0	247.207	-1.935	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000100389645	574418492	/nfs/dbraw/zinc/41/84/92/574418492.db2.gz	RRHDUJVJAWUZCW-ADNNCPOWSA-N	-2	0	210.138	-2.003	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000100389648	574418477	/nfs/dbraw/zinc/41/84/77/574418477.db2.gz	RRHDUJVJAWUZCW-RBVZJJKUSA-N	-2	0	210.138	-2.003	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000100389651	574418491	/nfs/dbraw/zinc/41/84/91/574418491.db2.gz	RRHDUJVJAWUZCW-ZVHKOUPVSA-N	-2	0	210.138	-2.003	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000100389654	574418483	/nfs/dbraw/zinc/41/84/83/574418483.db2.gz	RRHDUJVJAWUZCW-MGGFGJSXSA-N	-2	0	210.138	-2.003	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000100389658	574418476	/nfs/dbraw/zinc/41/84/76/574418476.db2.gz	RRHDUJVJAWUZCW-GJBJXMDJSA-N	-2	0	210.138	-2.003	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000100389663	574418482	/nfs/dbraw/zinc/41/84/82/574418482.db2.gz	RRHDUJVJAWUZCW-LAMMAJBHSA-N	-2	0	210.138	-2.003	1	0	endogenous,in-vitro	BAAFRL
O=C([O-])C(O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000100389668	574418486	/nfs/dbraw/zinc/41/84/86/574418486.db2.gz	RRHDUJVJAWUZCW-ZPAAKOCQSA-N	-2	0	210.138	-2.003	1	0	endogenous,in-vitro	BAAFRL
C[C@@H](O)[C@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000100585428	574418503	/nfs/dbraw/zinc/41/85/03/574418503.db2.gz	KNYGWWDTPGSEPD-PQLUHFTBSA-N	-2	0	244.136	-2.233	1	0	endogenous,in-vitro	BAAFRL
C[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000100606345	574418504	/nfs/dbraw/zinc/41/85/04/574418504.db2.gz	KNYGWWDTPGSEPD-PYWDMBMJSA-N	-2	0	244.136	-2.233	1	0	endogenous,in-vitro	BAAFRL
CC(=O)[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000104880408	571843230	/nfs/dbraw/zinc/84/32/30/571843230.db2.gz	XBUYIELOLLPBOC-RITPCOANSA-N	-2	0	242.120	-2.024	1	0	endogenous,in-vitro	BAAFRL
CC(=O)[C@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000104880413	571843142	/nfs/dbraw/zinc/84/31/42/571843142.db2.gz	XBUYIELOLLPBOC-NTSWFWBYSA-N	-2	0	242.120	-2.024	1	0	endogenous,in-vitro	BAAFRL
O=P([O-])([O-])N(CCO)C[C@@H](O)CO	ZINC000012493453	574412974	/nfs/dbraw/zinc/41/29/74/574412974.db2.gz	FRMZOWIQVCBEAC-RXMQYKEDSA-N	-2	0	215.142	-2.273	2	0	endogenous,in-man	BAAFRL
O=P([O-])([O-])N(CCO)C[C@H](O)CO	ZINC000012493457	574412984	/nfs/dbraw/zinc/41/29/84/574412984.db2.gz	FRMZOWIQVCBEAC-YFKPBYRVSA-N	-2	0	215.142	-2.273	2	0	endogenous,in-man	BAAFRL
O=S([O-])O[C@H](O)[C@@H](O)OS(=O)[O-]	ZINC000086864967	385057362	/nfs/dbraw/zinc/05/73/62/385057362.db2.gz	NBUYCVAUNMRKLB-LWMBPPNESA-N	-2	0	222.196	-2.070	2	0		BAAFRL
O=S([O-])O[C@@H](O)[C@@H](O)OS(=O)[O-]	ZINC000086864968	385057920	/nfs/dbraw/zinc/05/79/20/385057920.db2.gz	NBUYCVAUNMRKLB-XIXRPRMCSA-N	-2	0	222.196	-2.070	2	0		BAAFRL
O=S([O-])O[C@@H](O)[C@H](O)OS(=O)[O-]	ZINC000086864969	182965189	/nfs/dbraw/zinc/96/51/89/182965189.db2.gz	NBUYCVAUNMRKLB-JCYAYHJZSA-N	-2	0	222.196	-2.070	2	0		BAAFRL