smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)[nH]1	ZINC000003875254	181051152	/nfs/dbraw/zinc/05/11/52/181051152.db2.gz	FOGRQMPFHUHIGU-ZAKLUEHWSA-N	-2	0	324.182	-2.735	1	0	in-vitro	DAAFRL
NN[C@@H](CCC[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000028087524	182507707	/nfs/dbraw/zinc/50/77/07/182507707.db2.gz	KUSQOAPTZWBAQM-BQBZGAKWSA-N	-3	0	305.287	-1.493	1	0		DAAFRL
O=P([O-])([O-])O[C@@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](O)C(O)[C@@H]1O	ZINC000038599871	183003693	/nfs/dbraw/zinc/00/36/93/183003693.db2.gz	SUOVZHSCVZEZAV-CBPJZXOFSA-N	-4	0	324.115	-2.571	1	0		DAAFRL
O=CNCC(=O)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003869330	560190392	/nfs/dbraw/zinc/19/03/92/560190392.db2.gz	VDXLUNDMVKSKHO-VXUIKNBNSA-N	-2	0	314.187	-3.595	1	0	in-vitro,metabolite	DAAFRL
N=C(CNC=O)N[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000013532131	560218778	/nfs/dbraw/zinc/21/87/78/560218778.db2.gz	PMCOGCVKOAOZQM-JBBNEOJLSA-N	-2	0	313.203	-3.145	1	0	in-vitro,metabolite	DAAFRL
O=C([O-])CC[C@H](NC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000013861540	181907478	/nfs/dbraw/zinc/90/74/78/181907478.db2.gz	VJPYIHFERPFPKO-WHFBIAKZSA-N	-4	0	306.227	-1.469	1	0		DAAFRL
O=c1ccn([C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000012503832	372776078	/nfs/dbraw/zinc/77/60/78/372776078.db2.gz	DJJCXFVJDGTHFX-JBBNEOJLSA-N	-2	0	324.182	-2.735	1	0		DAAFRL
CO[C@@H]1CCO[C@H](COS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-]	ZINC000029413433	182564541	/nfs/dbraw/zinc/56/45/41/182564541.db2.gz	PLNXJVVXWRBDGB-FSDSQADBSA-N	-2	0	322.313	-1.202	1	0		DAAFRL
O=c1ccn([C@H]2O[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000085541484	560071433	/nfs/dbraw/zinc/07/14/33/560071433.db2.gz	UNCDCHFDSMPFJG-VZFHVOOUSA-N	-2	0	310.155	-2.777	1	0	biogenic,in-vitro	DAAFRL
O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1	ZINC000013516551	560218310	/nfs/dbraw/zinc/21/83/10/560218310.db2.gz	SMHHXNJIRLTYFN-ZYUZMQFOSA-N	-2	0	307.195	-1.423	1	0	in-vitro	DAAFRL
Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])C[C@H]2O)c(=O)[nH]c1=O	ZINC000013540762	560219110	/nfs/dbraw/zinc/21/91/10/560219110.db2.gz	NZONAJJJGMXZKE-LKEWCRSYSA-N	-2	0	322.210	-1.397	1	0	in-vitro	DAAFRL
O=C(COP(=O)([O-])[O-])[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000003870276	181050472	/nfs/dbraw/zinc/05/04/72/181050472.db2.gz	YAHZABJORDUQGO-WVZVXSGGSA-N	-4	0	310.088	-2.504	1	0	in-vitro,metabolite	DAAFRL
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1	ZINC000003875253	181050911	/nfs/dbraw/zinc/05/09/11/181050911.db2.gz	FOGRQMPFHUHIGU-MLQRGLMKSA-N	-2	0	324.182	-2.735	1	0		DAAFRL
O=C([O-])c1ccccc1O[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000200705482	372978631	/nfs/dbraw/zinc/97/86/31/372978631.db2.gz	JSCWDKKMLIQCMR-UNLLLRGISA-N	-2	0	314.246	-1.344	1	0		DAAFRL
Nc1ncnc2c1ncn2[C@@H]1OC[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000038664861	183005879	/nfs/dbraw/zinc/00/58/79/183005879.db2.gz	IJEJRDCFMFEDGL-NVMQTXNBSA-N	-2	0	317.198	-1.224	1	0	in-vivo	DAAFRL
[NH3+][C@](CCCCC(=O)[O-])(N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000049066747	183709903	/nfs/dbraw/zinc/70/99/03/183709903.db2.gz	XALBHBRHKSYKPD-KSBSHMNSSA-N	-3	0	306.271	-1.112	1	0		DAAFRL
O=c1ccn([C@H]2O[C@@H](CO)[C@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)[nH]1	ZINC000001529189	560180841	/nfs/dbraw/zinc/18/08/41/560180841.db2.gz	FOGRQMPFHUHIGU-PSQAKQOGSA-N	-2	0	324.182	-2.735	1	0	biogenic,in-vitro	DAAFRL
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])[O-]	ZINC000013512514	560217964	/nfs/dbraw/zinc/21/79/64/560217964.db2.gz	FZLJPEPAYPUMMR-DWOUCZDBSA-N	-2	0	301.188	-2.961	1	0	in-vitro	DAAFRL
O=C(CO)N[C@H]1[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000013515189	560218172	/nfs/dbraw/zinc/21/81/72/560218172.db2.gz	VKPOEZPMXKUZBS-PNAXYBNRSA-N	-2	0	317.187	-3.988	1	0	in-vitro	DAAFRL
[NH3+][C@H](CN[C@@H](C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000023355305	574413953	/nfs/dbraw/zinc/41/39/53/574413953.db2.gz	XFTWUNOVBCHBJR-SRQIZXRXSA-N	-2	0	307.259	-3.041	1	0	endogenous,in-man	DAAFRL
O=c1[nH]cc([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000003870177	181050649	/nfs/dbraw/zinc/05/06/49/181050649.db2.gz	MOBMOJGXNHLLIR-BDVNFPICSA-N	-2	0	324.182	-2.666	1	0		DAAFRL
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1OP(=O)([O-])[O-]	ZINC000003870081	181050730	/nfs/dbraw/zinc/05/07/30/181050730.db2.gz	FZLJPEPAYPUMMR-TVNFTVLESA-N	-2	0	301.188	-2.961	1	0	in-vitro,metabolite	DAAFRL
CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000003870078	181051084	/nfs/dbraw/zinc/05/10/84/181051084.db2.gz	FZLJPEPAYPUMMR-FMGWEMOISA-N	-2	0	301.188	-2.961	1	0	in-vitro,metabolite	DAAFRL
Nc1ncn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000005809528	181285687	/nfs/dbraw/zinc/28/56/87/181285687.db2.gz	WODABQYEPQRZOS-BGPJRJDNSA-N	-2	0	324.186	-3.051	1	0		DAAFRL
Nc1ncn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000005809526	181286035	/nfs/dbraw/zinc/28/60/35/181286035.db2.gz	WODABQYEPQRZOS-FSIIMWSLSA-N	-2	0	324.186	-3.051	1	0		DAAFRL
O=P([O-])([O-])O[C@@H]1C[C@@H](OP(=O)([O-])[O-])[C@@H](O)C(O)[C@@H]1O	ZINC000038599875	183003652	/nfs/dbraw/zinc/00/36/52/183003652.db2.gz	SUOVZHSCVZEZAV-TXICZTDVSA-N	-4	0	324.115	-2.571	1	0		DAAFRL
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1O	ZINC000013514788	560218154	/nfs/dbraw/zinc/21/81/54/560218154.db2.gz	ZQYXKIGZDRIQRE-UBKIQSJTSA-N	-2	0	324.182	-2.000	1	0	in-vitro	DAAFRL
Cc1nn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[n-]c1=O	ZINC000013518240	560218266	/nfs/dbraw/zinc/21/82/66/560218266.db2.gz	JIPUKSRBXPZDPW-RRKCRQDMSA-N	-3	0	323.198	-2.002	1	0	in-vitro	DAAFRL
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000012496902	571696056	/nfs/dbraw/zinc/69/60/56/571696056.db2.gz	FZLJPEPAYPUMMR-CBQIKETKSA-N	-2	0	301.188	-2.961	1	0	endogenous,in-man	DAAFRL
O=C(NCCOP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	ZINC000095618209	571797549	/nfs/dbraw/zinc/79/75/49/571797549.db2.gz	JNXDTQSHHDGYGF-JRTVQGFMSA-N	-2	0	319.203	-4.352	1	0	endogenous,in-man	DAAFRL
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000003647539	181043470	/nfs/dbraw/zinc/04/34/70/181043470.db2.gz	DSPQRJXOIXHOHK-WDSKDSINSA-N	-2	0	319.270	-2.661	1	0		DAAFRL
O=P([O-])([O-])OC[C@H]1O[C@@H](C[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O	ZINC000005829950	181287513	/nfs/dbraw/zinc/28/75/13/181287513.db2.gz	YBOWGOLYQKBCFB-JGWLITMVSA-N	-3	0	308.116	-2.237	1	0	in-vivo	DAAFRL
O=C([O-])[C@H](O)CC[NH2+][C@H](C(=O)[O-])[C@@H](O)CN1CC[C@@H]1C(=O)[O-]	ZINC000071758298	304173794	/nfs/dbraw/zinc/17/37/94/304173794.db2.gz	GJRGEVKCJPPZIT-HXFLIBJXSA-N	-2	0	320.298	-2.615	1	0	endogenous,in-man	DAAFRL
N=C(CNC=O)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000012495781	571694706	/nfs/dbraw/zinc/69/47/06/571694706.db2.gz	PMCOGCVKOAOZQM-VXUIKNBNSA-N	-2	0	313.203	-3.145	1	0	endogenous,in-man	DAAFRL
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1OP(=O)([O-])[O-]	ZINC000003870080	181050902	/nfs/dbraw/zinc/05/09/02/181050902.db2.gz	FZLJPEPAYPUMMR-SLBCVNJHSA-N	-2	0	301.188	-2.961	1	0	in-vitro,metabolite	DAAFRL
Nc1ncn([C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000016952860	182065543	/nfs/dbraw/zinc/06/55/43/182065543.db2.gz	WODABQYEPQRZOS-ZXXMMSQZSA-N	-2	0	324.186	-3.051	1	0		DAAFRL
Nc1nc(=O)ccn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000058638426	184125611	/nfs/dbraw/zinc/12/56/11/184125611.db2.gz	ONSQLDCEJIIUJS-XVFCMESISA-N	-2	0	323.198	-2.446	1	0	in-vitro	DAAFRL
O=c1[nH]cc([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000013552201	560219909	/nfs/dbraw/zinc/21/99/09/560219909.db2.gz	QJNQHNJPOXCQQR-RRKCRQDMSA-N	-2	0	308.183	-1.637	1	0	in-vitro	DAAFRL
N=C(CNC=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000012495791	571694900	/nfs/dbraw/zinc/69/49/00/571694900.db2.gz	PMCOGCVKOAOZQM-CCXZUQQUSA-N	-2	0	313.203	-3.145	1	0	endogenous,in-man	DAAFRL
[NH3+][C@@H](CN[C@@H](C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000022923898	574413951	/nfs/dbraw/zinc/41/39/51/574413951.db2.gz	XFTWUNOVBCHBJR-ZLUOBGJFSA-N	-2	0	307.259	-3.041	1	0	endogenous,in-man	DAAFRL
O=C(COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000003870274	181051051	/nfs/dbraw/zinc/05/10/51/181051051.db2.gz	YAHZABJORDUQGO-UCORVYFPSA-N	-4	0	310.088	-2.504	1	0	in-vitro,metabolite	DAAFRL
N=c1ccn2c(n1)O[C@@H]1[C@H]2O[C@@H](CO)[C@@H]1OP(=O)([O-])[O-]	ZINC000003954377	181058743	/nfs/dbraw/zinc/05/87/43/181058743.db2.gz	MHEIPMMGYDKOAW-YDLFOAGRSA-N	-2	0	305.183	-1.509	1	0		DAAFRL
O=C([O-])[C@H](O)CC[NH2+][C@H](C(=O)[O-])[C@H](O)CN1CC[C@@H]1C(=O)[O-]	ZINC000071758297	304173782	/nfs/dbraw/zinc/17/37/82/304173782.db2.gz	GJRGEVKCJPPZIT-BGZDPUMWSA-N	-2	0	320.298	-2.615	1	0	endogenous,in-man	DAAFRL
Nc1c(C=O)ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000040408079	183062094	/nfs/dbraw/zinc/06/20/94/183062094.db2.gz	FKKKYMHYWVEGBL-JXOAFFINSA-N	-2	0	323.198	-1.994	1	0		DAAFRL
CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](NCC(=O)[O-])[C@H]2S1(=O)=O	ZINC000066156422	184393824	/nfs/dbraw/zinc/39/38/24/184393824.db2.gz	DUHCDANZGNDGME-GKROBHDKSA-N	-2	0	306.296	-2.142	1	0		DAAFRL
O=CNCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000003869327	257137855	/nfs/dbraw/zinc/13/78/55/257137855.db2.gz	VDXLUNDMVKSKHO-YDKYIBAVSA-N	-2	0	314.187	-3.595	1	0	in-vitro,metabolite	DAAFRL
O=C(CO)N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O	ZINC000013515194	560218122	/nfs/dbraw/zinc/21/81/22/560218122.db2.gz	VKPOEZPMXKUZBS-BIAPBZAGSA-N	-2	0	317.187	-3.988	1	0	in-vitro	DAAFRL
[NH3+][C@H](CN[C@H](C[NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000196921871	574419694	/nfs/dbraw/zinc/41/96/94/574419694.db2.gz	XFTWUNOVBCHBJR-HSUXUTPPSA-N	-2	0	307.259	-3.041	1	0	endogenous,in-man	DAAFRL
O=CNCC(=O)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000003869328	560190345	/nfs/dbraw/zinc/19/03/45/560190345.db2.gz	VDXLUNDMVKSKHO-YDLFOAGRSA-N	-2	0	314.187	-3.595	1	0	in-vitro,metabolite	DAAFRL
O=C([O-])CC[C@@H](NC(=O)C(O)(CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000085589841	571785231	/nfs/dbraw/zinc/78/52/31/571785231.db2.gz	GAQNUGISBQJMKO-RXMQYKEDSA-N	-4	0	321.238	-1.899	1	0	endogenous,in-man	DAAFRL
[NH3+][C@H](CN[C@H](C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000022930737	574413941	/nfs/dbraw/zinc/41/39/41/574413941.db2.gz	XFTWUNOVBCHBJR-NGJCXOISSA-N	-2	0	307.259	-3.041	1	0	endogenous,in-man	DAAFRL
Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1	ZINC000040165423	574414648	/nfs/dbraw/zinc/41/46/48/574414648.db2.gz	YQUAKORMLHPSLZ-JBBNEOJLSA-N	-2	0	323.198	-2.446	1	0	endogenous,in-man	DAAFRL
O=c1[n-][nH]c(=O)n1Cc1cccc(Cn2c(=O)[n-][nH]c2=O)c1	ZINC000001858625	180899372	/nfs/dbraw/zinc/89/93/72/180899372.db2.gz	LPAMGKMXPWSRIP-UHFFFAOYSA-N	-2	0	304.266	-1.861	1	0		DAAFRL
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1	ZINC000003875252	181050534	/nfs/dbraw/zinc/05/05/34/181050534.db2.gz	FOGRQMPFHUHIGU-IHBLQFBFSA-N	-2	0	324.182	-2.735	1	0		DAAFRL
O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003870275	181050919	/nfs/dbraw/zinc/05/09/19/181050919.db2.gz	YAHZABJORDUQGO-WUJLRWPWSA-N	-4	0	310.088	-2.504	1	0	in-vitro,metabolite	DAAFRL
O=c1[nH]cc([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000003870179	181050994	/nfs/dbraw/zinc/05/09/94/181050994.db2.gz	MOBMOJGXNHLLIR-BNHYGAARSA-N	-2	0	324.182	-2.666	1	0		DAAFRL
O=C([O-])[C@H](O)CC[NH2+][C@H](C(=O)[O-])[C@H](O)CN1CC[C@H]1C(=O)[O-]	ZINC000071758304	304173731	/nfs/dbraw/zinc/17/37/31/304173731.db2.gz	GJRGEVKCJPPZIT-KDXUFGMBSA-N	-2	0	320.298	-2.615	1	0	endogenous,in-man	DAAFRL
O=C([O-])[C@H](O)CC[NH2+][C@H](C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)[O-]	ZINC000071758305	257128128	/nfs/dbraw/zinc/12/81/28/257128128.db2.gz	GJRGEVKCJPPZIT-KZVJFYERSA-N	-2	0	320.298	-2.615	1	0	endogenous,in-man	DAAFRL
O=CNCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003869329	560190320	/nfs/dbraw/zinc/19/03/20/560190320.db2.gz	VDXLUNDMVKSKHO-CCXZUQQUSA-N	-2	0	314.187	-3.595	1	0	in-vitro,metabolite	DAAFRL
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])[O-]	ZINC000013512025	560217946	/nfs/dbraw/zinc/21/79/46/560217946.db2.gz	FZLJPEPAYPUMMR-OZRXBMAMSA-N	-2	0	301.188	-2.961	1	0	in-vitro	DAAFRL
O=c1nc(NO)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000013835495	560220733	/nfs/dbraw/zinc/22/07/33/560220733.db2.gz	YKOWBJJOJNGCAD-SHYZEUOFSA-N	-2	0	323.198	-1.198	1	0	in-vitro	DAAFRL
[NH3+][C@@H](CN[C@H](C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000022923905	574413944	/nfs/dbraw/zinc/41/39/44/574413944.db2.gz	XFTWUNOVBCHBJR-HCWXCVPCSA-N	-2	0	307.259	-3.041	1	0	endogenous,in-man	DAAFRL