smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2N)c(=O)[nH]c1=O	ZINC000003592298	685175540	/nfs/dbraw/zinc/17/55/40/685175540.db2.gz	KXDMCBPRFZBEMV-AZRUVXNYSA-N	-2	1	337.225	-2.460	10	0		EAAEML
Nc1c(C(=O)[O-])[nH+]cn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004096533	571685686	/nfs/dbraw/zinc/68/56/86/571685686.db2.gz	XFVULMDJZXYMSG-ZIYNGMLESA-N	-2	1	339.197	-2.108	10	0	endogenous,in-man	EAAEML
Nc1nc2c(c(=O)[n-]1)N=C([C@H](O)[C@H](O)COP(=O)([O-])[O-])CN2	ZINC000004096962	571685511	/nfs/dbraw/zinc/68/55/11/571685511.db2.gz	PLSQMGZYOGSOCE-XINAWCOVSA-N	-3	1	335.213	-2.319	10	0	endogenous,in-man	EAAEML
O=C([O-])CCCC(=O)NCCO[P@@](=O)([O-])OC[C@H](O)CO	ZINC000005112892	685178234	/nfs/dbraw/zinc/17/82/34/685178234.db2.gz	RAZUCOBCARABRL-MRVPVSSYSA-N	-2	1	329.242	-1.156	10	0		EAAEML
O=C([O-])CCCC(=O)NCCO[P@@](=O)([O-])OC[C@@H](O)CO	ZINC000005112894	685178424	/nfs/dbraw/zinc/17/84/24/685178424.db2.gz	RAZUCOBCARABRL-QMMMGPOBSA-N	-2	1	329.242	-1.156	10	0		EAAEML
Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2N)c(=O)[nH]c1=O	ZINC000013538476	685181083	/nfs/dbraw/zinc/18/10/83/685181083.db2.gz	KXDMCBPRFZBEMV-JXOAFFINSA-N	-2	1	337.225	-2.460	10	0		EAAEML
O=P([O-])([O-])OC[C@H](O)CO[P@@](=O)([O-])OC[C@H](O)CO	ZINC000013551705	560219793	/nfs/dbraw/zinc/21/97/93/560219793.db2.gz	QOLQOWHPTBTMKS-RITPCOANSA-N	-3	1	326.131	-2.057	10	0	in-vitro	EAAEML
O=P([O-])([O-])OC[C@H](O)CO[P@@](=O)([O-])OC[C@@H](O)CO	ZINC000013551707	560219817	/nfs/dbraw/zinc/21/98/17/560219817.db2.gz	QOLQOWHPTBTMKS-WDSKDSINSA-N	-3	1	326.131	-2.057	10	0	in-vitro	EAAEML
CCCc1cc(=O)[n-]c(=S)n1[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000022066131	375202472	/nfs/dbraw/zinc/20/24/72/375202472.db2.gz	FRRSJAKAIDIIKX-AJBSGBCOSA-N	-2	1	346.361	-1.077	10	0		EAAEML
CCCc1cc(=O)[n-]c(=S)n1[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000022066136	284104497	/nfs/dbraw/zinc/10/44/97/284104497.db2.gz	FRRSJAKAIDIIKX-QUARPLMYSA-N	-2	1	346.361	-1.077	10	0	in-vitro	EAAEML
Nc1[n-]c(=O)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000031518979	685775316	/nfs/dbraw/zinc/77/53/16/685775316.db2.gz	TUJVBTCPSGOWTB-UUOKFMHZSA-N	-2	1	345.208	-1.524	10	0		EAAEML
O=C1O[C@H]([C@H](O)CO)C([O-])=C1O[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000033968837	685121717	/nfs/dbraw/zinc/12/17/17/685121717.db2.gz	DFJLOQHIFSBONA-VVJJHMBFSA-N	-3	1	336.082	-1.739	10	0		EAAEML
O=C1O[C@H]([C@H](O)CO)C([O-])=C1O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000033968837	685121713	/nfs/dbraw/zinc/12/17/13/685121713.db2.gz	DFJLOQHIFSBONA-VVJJHMBFSA-N	-3	1	336.082	-1.739	10	0		EAAEML
N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1OS(=O)(=O)[O-]	ZINC000038442162	213208828	/nfs/dbraw/zinc/20/88/28/213208828.db2.gz	YDBZQGQLDMPWEY-QZABAPFNSA-N	-2	1	339.300	-3.601	10	0		EAAEML
O=C([O-])CN(CC(=O)[O-])[C@@H]1CCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000039429532	685122541	/nfs/dbraw/zinc/12/25/41/685122541.db2.gz	PSXRZEOIYUUGIA-DTORHVGOSA-N	-3	1	332.309	-1.150	10	0		EAAEML
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000039807947	685122493	/nfs/dbraw/zinc/12/24/93/685122493.db2.gz	CSYVXYQDIVCQNU-QWRGUYRKSA-N	-2	1	337.332	-1.283	10	0		EAAEML
CN(C)S(=O)(=O)N=c1[n-]nc([N-]S(=O)(=O)N(C)C)s1	ZINC000039891634	685055138	/nfs/dbraw/zinc/05/51/38/685055138.db2.gz	QKYCLHBJTMRXNC-UHFFFAOYSA-N	-2	1	330.417	-1.025	10	0		EAAEML
CCCc1cc(=O)[n-]c(=S)n1[C@@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000090416999	685574506	/nfs/dbraw/zinc/57/45/06/685574506.db2.gz	FRRSJAKAIDIIKX-KAMPLNKDSA-N	-2	1	346.361	-1.077	10	0		EAAEML
CCCc1cc(=O)[n-]c(=S)n1[C@@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000090417001	685574459	/nfs/dbraw/zinc/57/44/59/685574459.db2.gz	FRRSJAKAIDIIKX-OGBGREFGSA-N	-2	1	346.361	-1.077	10	0		EAAEML
C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000090608378	685179570	/nfs/dbraw/zinc/17/95/70/685179570.db2.gz	YBBZWJKDPRLZKO-FXQIFTODSA-N	-2	1	346.340	-2.611	10	0		EAAEML
NCC(=O)NCC(=O)N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000090608479	685179263	/nfs/dbraw/zinc/17/92/63/685179263.db2.gz	WKBRTUXHENCMDF-UHFFFAOYSA-N	-3	1	348.312	-3.554	10	0		EAAEML
O=C([O-])c1csc(C[N-]S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)n1	ZINC000090932953	685059615	/nfs/dbraw/zinc/05/96/15/685059615.db2.gz	JAECJZSAMIUFIR-UHFFFAOYSA-N	-2	1	332.319	-1.304	10	0		EAAEML
C[C@@]([N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)(C(=O)[O-])C(F)(F)F	ZINC000094221257	685068692	/nfs/dbraw/zinc/06/86/92/685068692.db2.gz	FLDHWHSXHLSDMJ-SSDOTTSWSA-N	-2	1	331.228	-1.253	10	0		EAAEML
C[C@]([N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)(C(=O)[O-])C(F)(F)F	ZINC000094221258	685068914	/nfs/dbraw/zinc/06/89/14/685068914.db2.gz	FLDHWHSXHLSDMJ-ZETCQYMHSA-N	-2	1	331.228	-1.253	10	0		EAAEML
N[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC000096327162	686230690	/nfs/dbraw/zinc/23/06/90/686230690.db2.gz	YDBZQGQLDMPWEY-UKFBFLRUSA-N	-2	1	339.300	-3.601	10	0		EAAEML
O=c1cnn([C@H]2O[C@@H]([C@@H](O)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000098091034	685069817	/nfs/dbraw/zinc/06/98/17/685069817.db2.gz	VIHMEDGRBPETHD-XUVCUMPTSA-N	-3	1	325.170	-3.953	10	0		EAAEML
O=c1cnn([C@H]2O[C@@H]([C@@H](O)[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000098091034	685069809	/nfs/dbraw/zinc/06/98/09/685069809.db2.gz	VIHMEDGRBPETHD-XUVCUMPTSA-N	-2	1	325.170	-3.953	10	0		EAAEML
O=c1cnn([C@@H]2O[C@@H]([C@@H](O)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000098091035	219082883	/nfs/dbraw/zinc/08/28/83/219082883.db2.gz	VIHMEDGRBPETHD-CJZRUXIPSA-N	-3	1	325.170	-3.953	10	0		EAAEML
O=c1cnn([C@@H]2O[C@@H]([C@@H](O)[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000098091035	219082880	/nfs/dbraw/zinc/08/28/80/219082880.db2.gz	VIHMEDGRBPETHD-CJZRUXIPSA-N	-2	1	325.170	-3.953	10	0		EAAEML
O=c1cnn([C@H]2O[C@@H]([C@@H](O)P(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000098091036	685069796	/nfs/dbraw/zinc/06/97/96/685069796.db2.gz	VIHMEDGRBPETHD-ZYNSJIGGSA-N	-3	1	325.170	-3.953	10	0		EAAEML
O=c1cnn([C@H]2O[C@@H]([C@@H](O)[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000098091036	685069785	/nfs/dbraw/zinc/06/97/85/685069785.db2.gz	VIHMEDGRBPETHD-ZYNSJIGGSA-N	-2	1	325.170	-3.953	10	0		EAAEML
O=c1cnn([C@@H]2O[C@@H]([C@@H](O)P(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000098091037	219083040	/nfs/dbraw/zinc/08/30/40/219083040.db2.gz	VIHMEDGRBPETHD-TYDWOXHJSA-N	-3	1	325.170	-3.953	10	0		EAAEML
O=c1cnn([C@@H]2O[C@@H]([C@@H](O)[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000098091037	219083037	/nfs/dbraw/zinc/08/30/37/219083037.db2.gz	VIHMEDGRBPETHD-TYDWOXHJSA-N	-2	1	325.170	-3.953	10	0		EAAEML
Cc1nc2c(=O)[n-]c(=O)nc-2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1[O-]	ZINC000100067862	571802223	/nfs/dbraw/zinc/80/22/23/571802223.db2.gz	COXMGTTXHPRZBO-BBVRLYRLSA-N	-2	1	328.281	-3.480	10	0	endogenous,in-man	EAAEML
CCCc1cc(=O)[n-]c(=S)n1[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000102209469	685101369	/nfs/dbraw/zinc/10/13/69/685101369.db2.gz	FRRSJAKAIDIIKX-ORMBPQIASA-N	-2	1	346.361	-1.077	10	0		EAAEML
O=c1[n-]c(=S)ccn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000105350833	685105964	/nfs/dbraw/zinc/10/59/64/685105964.db2.gz	CKTAUHRBDDXUDJ-YDKYIBAVSA-N	-3	1	340.250	-1.366	10	0		EAAEML
O=c1[n-]c(=S)ccn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000105350838	685185867	/nfs/dbraw/zinc/18/58/67/685185867.db2.gz	CKTAUHRBDDXUDJ-PXBUCIJWSA-N	-3	1	340.250	-1.366	10	0		EAAEML
CCCc1cc(=O)[n-]c(=S)n1[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000110346638	685730203	/nfs/dbraw/zinc/73/02/03/685730203.db2.gz	FRRSJAKAIDIIKX-HPENLJRUSA-N	-2	1	346.361	-1.077	10	0		EAAEML
CCCc1cc(=O)[n-]c(=S)n1[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000110346642	685730559	/nfs/dbraw/zinc/73/05/59/685730559.db2.gz	FRRSJAKAIDIIKX-SAVGLBRCSA-N	-2	1	346.361	-1.077	10	0		EAAEML
O=P([O-])(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O)O[P@](=O)([O-])O	ZINC000113440367	685169622	/nfs/dbraw/zinc/16/96/22/685169622.db2.gz	ZMHWIKBKXLNABI-PTQMNWPWSA-N	-2	1	340.114	-3.601	10	0		EAAEML
O=P([O-])(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])O	ZINC000113440367	685169616	/nfs/dbraw/zinc/16/96/16/685169616.db2.gz	ZMHWIKBKXLNABI-PTQMNWPWSA-N	-2	1	340.114	-3.601	10	0		EAAEML
O=P([O-])(O)O[P@@](=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000113440367	685169613	/nfs/dbraw/zinc/16/96/13/685169613.db2.gz	ZMHWIKBKXLNABI-PTQMNWPWSA-N	-2	1	340.114	-3.601	10	0		EAAEML
O=P([O-])(O)O[P@](=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000113440367	685169607	/nfs/dbraw/zinc/16/96/07/685169607.db2.gz	ZMHWIKBKXLNABI-PTQMNWPWSA-N	-2	1	340.114	-3.601	10	0		EAAEML
O=P([O-])([O-])O[P@@](=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000113440367	685169604	/nfs/dbraw/zinc/16/96/04/685169604.db2.gz	ZMHWIKBKXLNABI-PTQMNWPWSA-N	-2	1	340.114	-3.601	10	0		EAAEML
Nc1c(C(=O)[O-])ncn1[C@@H]1O[C@H]([C@@H](O)[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000114705321	685758836	/nfs/dbraw/zinc/75/88/36/685758836.db2.gz	XEIBNVKUSSLTNV-DXJJXSCXSA-N	-2	1	339.197	-2.721	10	0		EAAEML
Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H]([C@@H](O)[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000114705322	685758865	/nfs/dbraw/zinc/75/88/65/685758865.db2.gz	XEIBNVKUSSLTNV-CQIWEZNHSA-N	-2	1	339.197	-2.721	10	0		EAAEML
Nc1c(C(=O)[O-])ncn1[C@@H]1O[C@H]([C@H](O)[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000114705324	685759015	/nfs/dbraw/zinc/75/90/15/685759015.db2.gz	XEIBNVKUSSLTNV-SOXMMMAZSA-N	-2	1	339.197	-2.721	10	0		EAAEML
Nc1c(C(=O)[O-])ncn1[C@H]1O[C@H]([C@H](O)[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000114705326	685759189	/nfs/dbraw/zinc/75/91/89/685759189.db2.gz	XEIBNVKUSSLTNV-CCGNRYHBSA-N	-2	1	339.197	-2.721	10	0		EAAEML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(P(=O)([O-])[O-])[C@H]1O	ZINC000114999320	685759124	/nfs/dbraw/zinc/75/91/24/685759124.db2.gz	JKCVNQHSQHDWBP-TWJUVVLDSA-N	-2	1	347.224	-2.475	10	0		EAAEML
O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O[P@](=O)([O-])O[P@](=O)([O-])O	ZINC000116754062	685170877	/nfs/dbraw/zinc/17/08/77/685170877.db2.gz	DFJLOQHIFSBONA-ZAFYKAAXSA-N	-3	1	336.082	-1.739	10	0		EAAEML
O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O[P@](=O)([O-])O[P@@](=O)([O-])O	ZINC000116754062	685170873	/nfs/dbraw/zinc/17/08/73/685170873.db2.gz	DFJLOQHIFSBONA-ZAFYKAAXSA-N	-3	1	336.082	-1.739	10	0		EAAEML
Nc1nc2c(ncn2[C@H](CO)CCOCP(=O)([O-])[O-])c(=O)[nH]1	ZINC000138766520	685172196	/nfs/dbraw/zinc/17/21/96/685172196.db2.gz	GLWQPXGNBVMYNF-LURJTMIESA-N	-2	1	333.241	-1.223	10	0		EAAEML
Nc1nc2c(ncn2[C@@H](CO)CCOCP(=O)([O-])[O-])c(=O)[nH]1	ZINC000138766575	685172442	/nfs/dbraw/zinc/17/24/42/685172442.db2.gz	GLWQPXGNBVMYNF-ZCFIWIBFSA-N	-2	1	333.241	-1.223	10	0		EAAEML
C[C@@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000138939279	685172484	/nfs/dbraw/zinc/17/24/84/685172484.db2.gz	YBBZWJKDPRLZKO-RNJXMRFFSA-N	-2	1	346.340	-2.611	10	0		EAAEML
NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)NCC(=O)[O-]	ZINC000139631239	685172226	/nfs/dbraw/zinc/17/22/26/685172226.db2.gz	QNIKHTNMPMMLBT-WDSKDSINSA-N	-2	1	334.285	-4.418	10	0		EAAEML
O=C([O-])CN(CC(=O)[O-])[C@@H](C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000139777106	685172339	/nfs/dbraw/zinc/17/23/39/685172339.db2.gz	SFDOFLKQDSZQSN-LURJTMIESA-N	-4	1	336.253	-2.618	10	0		EAAEML
O=C([O-])CN(CC(=O)[O-])[C@H](C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000139777251	685172447	/nfs/dbraw/zinc/17/24/47/685172447.db2.gz	SFDOFLKQDSZQSN-ZCFIWIBFSA-N	-4	1	336.253	-2.618	10	0		EAAEML
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