smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@@H]1O[C@@H](CS[C@@H](CCO)C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000095556366	185379612	/nfs/dbraw/zinc/37/96/12/185379612.db2.gz	MXGNSHXZCXPDEU-YULWYQLHSA-N	-1	0	312.340	-1.991	1	0		DAAFRM
O=C([O-])[C@H]1O[C@@H](NC(=O)c2cccs2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169343610	197744600	/nfs/dbraw/zinc/74/46/00/197744600.db2.gz	NUQNLONPCIGJKB-RZKMHQGSSA-N	-1	0	303.292	-1.630	1	0		DAAFRM
Cc1cn([C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)nc1N	ZINC000138147335	186014424	/nfs/dbraw/zinc/01/44/24/186014424.db2.gz	GLSXTZUEAMDDQV-JXOAFFINSA-N	-1	0	319.210	-1.092	1	0		DAAFRM
C[C@@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C(=O)[O-])C(=O)[O-]	ZINC000003581164	181037385	/nfs/dbraw/zinc/03/73/85/181037385.db2.gz	ZMQJQOKNTYQVHO-SFYZADRCSA-N	-1	0	303.315	-1.336	1	0	in-vivo	DAAFRM
C[C@@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@@H]2S1(=O)=O	ZINC000003831503	181047664	/nfs/dbraw/zinc/04/76/64/181047664.db2.gz	LPQZKKCYTLCDGQ-OYNCUSHFSA-N	-1	0	300.296	-1.523	1	0		DAAFRM
Cc1cn([C@H]2C[C@H]([NH3+])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000006069512	181310977	/nfs/dbraw/zinc/31/09/77/181310977.db2.gz	BQZMHQZNZNBJNF-XLPZGREQSA-N	-1	0	321.226	-1.431	1	0	in-vivo	DAAFRM
C[C@H](O)[C@@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	ZINC000017214380	182079768	/nfs/dbraw/zinc/07/97/68/182079768.db2.gz	XKGFBXMVLNFKCK-YVKFXGPTSA-N	-1	0	310.259	-3.395	1	0		DAAFRM
C[C@@H](O)[C@@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	ZINC000017214377	182080205	/nfs/dbraw/zinc/08/02/05/182080205.db2.gz	XKGFBXMVLNFKCK-BEESJRNYSA-N	-1	0	310.259	-3.395	1	0		DAAFRM
CC(C)[C@@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	ZINC000017214386	182080226	/nfs/dbraw/zinc/08/02/26/182080226.db2.gz	JHNVKDQXPANPLJ-RKYHVTRTSA-N	-1	0	308.287	-2.120	1	0		DAAFRM
O=S(=O)([O-])C[C@H]1O[C@H](OC[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031538544	182615199	/nfs/dbraw/zinc/61/51/99/182615199.db2.gz	JTXHNMDHGMNPEG-NZJLWHDDSA-N	-1	0	318.300	-3.948	1	0		DAAFRM
CSCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000039823099	183022240	/nfs/dbraw/zinc/02/22/40/183022240.db2.gz	DGNZGCQSVGGYJS-BQBZGAKWSA-N	-1	0	321.355	-1.773	1	0		DAAFRM
COC(=O)CCC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(C)=O	ZINC000040412569	183062948	/nfs/dbraw/zinc/06/29/48/183062948.db2.gz	NYADFSFQVHCIHJ-JTQLQIEISA-N	-1	0	316.310	-1.006	1	0		DAAFRM
COC(=O)C=Cc1nn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	ZINC000040520126	183090363	/nfs/dbraw/zinc/09/03/63/183090363.db2.gz	YJLYYJQICHEART-BKTAMIDGSA-N	-1	0	313.266	-2.242	1	0		DAAFRM
CC[C@H]1[C@H](O)[C@@H](NC(=O)CCC(=O)[O-])[C@H](CO)O[C@@H]1CO	ZINC000040566772	183103828	/nfs/dbraw/zinc/10/38/28/183103828.db2.gz	PTKIBGLZJSEXPT-KOOJSXSQSA-N	-1	0	305.327	-1.525	1	0	in-vivo	DAAFRM
Nc1nc(=O)c2c([nH]1)N(CCOC[P@@](=O)([O-])O)[C@H](O)N2	ZINC000043066905	183333648	/nfs/dbraw/zinc/33/36/48/183333648.db2.gz	MOLZRVKUJFFFAQ-MRVPVSSYSA-N	-1	0	307.203	-1.988	1	0		DAAFRM
C[C@@H](CN1NNc2c1nc(N)[nH]c2=O)OC[P@@](=O)([O-])O	ZINC000043078437	183335096	/nfs/dbraw/zinc/33/50/96/183335096.db2.gz	QUUFIELQBMFQPQ-BYPYZUCNSA-N	-1	0	306.219	-1.456	1	0		DAAFRM
CC(=O)N[C@@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@@H]1O	ZINC000043509541	183368784	/nfs/dbraw/zinc/36/87/84/183368784.db2.gz	SQVRNKJHWKZAKO-XCNJGVODSA-N	-1	0	309.271	-3.872	1	0	in-vitro	DAAFRM
Cc1cn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000061947657	184197779	/nfs/dbraw/zinc/19/77/79/184197779.db2.gz	RCJUEGCCNRGRSZ-XLPZGREQSA-N	-1	0	322.295	-1.687	3	0		DAAFRM
O=c1ccn([C@@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000061947655	184197893	/nfs/dbraw/zinc/19/78/93/184197893.db2.gz	OURDJCBWCJFNTQ-XVFCMESISA-N	-1	0	324.267	-3.025	3	0		DAAFRM
Cc1cn(Cc2cn(C[P@@](=O)([O-])O)nn2)c(=O)[nH]c1=O	ZINC000064539463	184299201	/nfs/dbraw/zinc/29/92/01/184299201.db2.gz	WKAWQDMTZJWWSM-UHFFFAOYSA-N	-1	0	301.199	-1.380	1	0		DAAFRM
O=C([O-])c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000085531670	560072528	/nfs/dbraw/zinc/07/25/28/560072528.db2.gz	ZABGRNGGJZBHDJ-BZNQNGANSA-N	-1	0	316.262	-1.731	1	0	biogenic,in-vitro	DAAFRM
O=c1ccn([C@@H]2O[C@H](C=C[P@@](=O)([O-])O)[C@@H](O)[C@H]2F)c(=O)[nH]1	ZINC000096927008	185392123	/nfs/dbraw/zinc/39/21/23/185392123.db2.gz	MFJSMSUFJROBMZ-LNFZUNPYSA-N	-1	0	322.185	-1.176	1	0		DAAFRM
C[C@]1(Cn2cc(N)nn2)[C@H](C(=O)[O-])[C@H]2C(=O)C[C@@H]2S1(=O)=O	ZINC000029247048	190655911	/nfs/dbraw/zinc/65/59/11/190655911.db2.gz	LDDMNOXUAMVHDZ-MYQHRXMXSA-N	-1	0	314.323	-1.294	1	0		DAAFRM
O=c1[nH]cnc2c1ncn2CCO[C@H](CO)C[P@@](=O)([O-])O	ZINC000072175643	191071264	/nfs/dbraw/zinc/07/12/64/191071264.db2.gz	NQACUYLBHCGRGS-SSDOTTSWSA-N	-1	0	318.226	-1.325	1	0		DAAFRM
Nc1ccn([C@H]2C=C[C@@H]([P@@](=O)([O-])O)O[C@H]2CO)c(=O)n1	ZINC000003626375	181042247	/nfs/dbraw/zinc/04/22/47/181042247.db2.gz	RIMWJMIMBQFXCD-ACLDMZEESA-N	-1	0	303.211	-1.182	1	0		DAAFRM
Nc1nc2c(nnn2C[C@@H](CO)OC[P@@](=O)([O-])O)c(N)n1	ZINC000003636957	181042715	/nfs/dbraw/zinc/04/27/15/181042715.db2.gz	VXDBQGLWQMDPCQ-BYPYZUCNSA-N	-1	0	319.218	-2.102	1	0		DAAFRM
Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@H](CO)C[S@@](C)=O	ZINC000005351476	181233052	/nfs/dbraw/zinc/23/30/52/181233052.db2.gz	GVKNNGSGOIYHSQ-WPRAMCLVSA-N	-1	0	315.351	-1.760	1	0		DAAFRM
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n(CC(=O)[O-])c1=O	ZINC000006521432	181348517	/nfs/dbraw/zinc/34/85/17/181348517.db2.gz	NKHKMLVOWFIIIG-PNHWDRBUSA-N	-1	0	316.266	-2.985	1	0		DAAFRM
NC(=O)C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	ZINC000027638157	182483985	/nfs/dbraw/zinc/48/39/85/182483985.db2.gz	FNKQRHHGSNGCKW-QMMMGPOBSA-N	-1	0	315.307	-1.608	1	0		DAAFRM
O=c1[n-]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)nc1CC(F)(F)F	ZINC000040520084	183090443	/nfs/dbraw/zinc/09/04/43/183090443.db2.gz	ZELMDIQXLJNQQP-FSDSQADBSA-N	-1	0	311.216	-1.323	1	0		DAAFRM
Nc1nc(=O)c2c([nH]1)N(C[C@@H](CO)OC[P@@](=O)([O-])O)CN2	ZINC000042921631	183318012	/nfs/dbraw/zinc/31/80/12/183318012.db2.gz	SPLAHEWQICOEBR-YFKPBYRVSA-N	-1	0	321.230	-1.946	1	0		DAAFRM
Nc1nc(=O)c2c([nH]1)N(C[C@H](CO)OC[P@@](=O)([O-])O)CN2	ZINC000042921633	183318375	/nfs/dbraw/zinc/31/83/75/183318375.db2.gz	SPLAHEWQICOEBR-RXMQYKEDSA-N	-1	0	321.230	-1.946	1	0		DAAFRM
O=C([O-])[C@@H]1O[C@@H](OCCN2C(=O)CCC2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000095564894	185380180	/nfs/dbraw/zinc/38/01/80/185380180.db2.gz	LFUIYDRRVKIESD-OFKSJOQMSA-N	-1	0	319.266	-2.956	1	0		DAAFRM
Cc1cn(CCO[C@H](CO)C[P@@](=O)([O-])O)c(=O)[nH]c1=O	ZINC000072175987	191071233	/nfs/dbraw/zinc/07/12/33/191071233.db2.gz	URPQCSVSLVBQDB-MRVPVSSYSA-N	-1	0	308.227	-1.600	1	0		DAAFRM
Nc1ncnc2nn(C[C@@H](CO)OC[P@@](=O)([O-])O)nc21	ZINC000003636960	181042660	/nfs/dbraw/zinc/04/26/60/181042660.db2.gz	USXXJROTGMHYDG-YFKPBYRVSA-N	-1	0	304.203	-1.684	1	0		DAAFRM
O=C([O-])[C@H]1O[C@@H](OC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000006095226	181311807	/nfs/dbraw/zinc/31/18/07/181311807.db2.gz	IXVVXKRKCLJCKA-UNLLLRGISA-N	-1	0	314.246	-1.559	1	0	endogenous,in-man	DAAFRM
C[C@H](O)[C@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	ZINC000017214374	182079757	/nfs/dbraw/zinc/07/97/57/182079757.db2.gz	XKGFBXMVLNFKCK-FCXSISOOSA-N	-1	0	310.259	-3.395	1	0		DAAFRM
CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1	ZINC000027087105	182462324	/nfs/dbraw/zinc/46/23/24/182462324.db2.gz	NJRVVFURCKKXOD-FDBSGGBOSA-N	-1	0	323.298	-3.218	1	0		DAAFRM
CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@H](O)CO)O1	ZINC000028876621	182543429	/nfs/dbraw/zinc/54/34/29/182543429.db2.gz	NJRVVFURCKKXOD-VCXOXUAUSA-N	-1	0	323.298	-3.218	1	0		DAAFRM
O=S(=O)([O-])C[C@H]1O[C@H](OC[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000031538549	182614870	/nfs/dbraw/zinc/61/48/70/182614870.db2.gz	JTXHNMDHGMNPEG-HZSQWRGQSA-N	-1	0	318.300	-3.948	1	0		DAAFRM
O=C([O-])C1=C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O1	ZINC000033903130	182725841	/nfs/dbraw/zinc/72/58/41/182725841.db2.gz	FDONZIZJWIPGCO-NCJYIMSCSA-N	-1	0	307.255	-4.094	1	0		DAAFRM
O=C([O-])[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	ZINC000034269365	560087367	/nfs/dbraw/zinc/08/73/67/560087367.db2.gz	PRBPGFIPERGSFI-SSLNLQFTSA-N	-1	0	314.290	-1.371	1	0	biogenic,in-vitro	DAAFRM
O=C([O-])c1cnccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000032296794	560089221	/nfs/dbraw/zinc/08/92/21/560089221.db2.gz	LRAYZXVBPSCDCZ-WSOSLHDDSA-N	-1	0	301.251	-2.042	1	0	biogenic,in-vitro	DAAFRM
Cc1cn(CCO[C@@H](CO)C[P@@](=O)([O-])O)c(=O)[nH]c1=O	ZINC000072175986	191070779	/nfs/dbraw/zinc/07/07/79/191070779.db2.gz	URPQCSVSLVBQDB-QMMMGPOBSA-N	-1	0	308.227	-1.600	1	0		DAAFRM
Nc1nc2nn(C[C@@H](CF)OC[P@@](=O)([O-])O)nc2c(N)n1	ZINC000003636935	181042652	/nfs/dbraw/zinc/04/26/52/181042652.db2.gz	HRIDRTKXFONPOM-SCSAIBSYSA-N	-1	0	321.209	-1.124	1	0		DAAFRM
C=CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@@H]1O	ZINC000073224583	191295922	/nfs/dbraw/zinc/29/59/22/191295922.db2.gz	AZDGKMAJTNBEJF-BLMTXZDNSA-N	-1	0	321.282	-3.706	1	0		DAAFRM
[NH3+]CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004899756	181169964	/nfs/dbraw/zinc/16/99/64/181169964.db2.gz	MPZCPLJCORMPJI-CSMHCCOUSA-N	-1	0	317.298	-2.659	1	0	in-vivo	DAAFRM
Nc1ncnc2c1ncn2O[C@H](/C=C/[P@@](=O)([O-])O)CO	ZINC000005941403	181299285	/nfs/dbraw/zinc/29/92/85/181299285.db2.gz	IDOLXIZHUZCUIL-UGQQDIOTSA-N	-1	0	301.199	-1.111	1	0		DAAFRM
NC(=O)c1ccccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000006095169	181312183	/nfs/dbraw/zinc/31/21/83/181312183.db2.gz	AEMUKQHDNNVAES-CDHFTJPESA-N	-1	0	313.262	-1.944	1	0		DAAFRM
C[C@@H](O)[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	ZINC000027641145	182483591	/nfs/dbraw/zinc/48/35/91/182483591.db2.gz	NKLFJHRPBXXAIE-HZGVNTEJSA-N	-1	0	302.308	-1.102	1	0		DAAFRM
O=C([O-])C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	ZINC000028707710	182536228	/nfs/dbraw/zinc/53/62/28/182536228.db2.gz	AYBJNFDVJBGTSD-NPVTYPGSSA-N	-1	0	316.241	-1.777	1	0		DAAFRM
CC(=O)N[C@H]([C@H](O)[C@H](O)CO)[C@H]1O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000038539280	183001801	/nfs/dbraw/zinc/00/18/01/183001801.db2.gz	ZKDMLSDSJQJFAB-AFFLNRCMSA-N	-1	0	309.271	-3.872	1	0		DAAFRM
COC(=O)C=Cc1nn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	ZINC000040520124	183090016	/nfs/dbraw/zinc/09/00/16/183090016.db2.gz	YJLYYJQICHEART-LDGXEWFHSA-N	-1	0	313.266	-2.242	1	0		DAAFRM
CO[C@]1(C(=O)[O-])C[C@@H](O)[C@H](NC(C)=O)[C@@H]([C@@H](O)[C@H](O)CO)O1	ZINC000040698394	183119317	/nfs/dbraw/zinc/11/93/17/183119317.db2.gz	NJRVVFURCKKXOD-IBYWBCHOSA-N	-1	0	323.298	-3.218	1	0		DAAFRM
COC(=O)CCC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(C)=O	ZINC000040937113	183148839	/nfs/dbraw/zinc/14/88/39/183148839.db2.gz	UEPPSCSHIGCDRZ-VIFPVBQESA-N	-1	0	302.283	-1.396	1	0		DAAFRM
Nc1nc(=O)c2c([nH]1)N(CCOCC[P@@](=O)([O-])O)CN2	ZINC000043066641	183333285	/nfs/dbraw/zinc/33/32/85/183333285.db2.gz	FZOXQSGSMTWUDL-UHFFFAOYSA-N	-1	0	305.231	-1.264	1	0		DAAFRM
CC(=O)N[C@@H]1[C@H](O)C[C@@](O)(C(=O)[O-])O[C@H]1[C@@H](O)[C@H](O)CO	ZINC000044889067	183447477	/nfs/dbraw/zinc/44/74/77/183447477.db2.gz	SQVRNKJHWKZAKO-ATLLRHMBSA-N	-1	0	309.271	-3.872	1	0		DAAFRM
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])O[C@@H]1[C@@H](O)[C@H](O)CO	ZINC000004175578	560197346	/nfs/dbraw/zinc/19/73/46/560197346.db2.gz	SQVRNKJHWKZAKO-RGJNTOLQSA-N	-1	0	309.271	-3.872	3	0	in-vitro	DAAFRM
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])CC[P@@](C)(=O)[O-])C(=O)[O-]	ZINC000011592987	560211319	/nfs/dbraw/zinc/21/13/19/560211319.db2.gz	GINJFDRNADDBIN-PRJMDXOYSA-N	-1	0	323.286	-1.302	1	0	in-vitro	DAAFRM
CO[C@@H]1O[C@@H](CS[C@H](CCO)C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000095539831	185379327	/nfs/dbraw/zinc/37/93/27/185379327.db2.gz	MXGNSHXZCXPDEU-BEXUAGJCSA-N	-1	0	312.340	-1.991	1	0		DAAFRM
O=c1[nH]cnc2c1ncn2CCO[C@@H](CO)C[P@@](=O)([O-])O	ZINC000072175642	191070521	/nfs/dbraw/zinc/07/05/21/191070521.db2.gz	NQACUYLBHCGRGS-ZETCQYMHSA-N	-1	0	318.226	-1.325	1	0		DAAFRM
CC(=O)N[C@H]1[C@H](O)C[C@@](O)(C(=O)[O-])O[C@@H]1[C@@H](O)[C@@H](O)CO	ZINC000001703370	180889866	/nfs/dbraw/zinc/88/98/66/180889866.db2.gz	SQVRNKJHWKZAKO-LLYCPFJPSA-N	-1	0	309.271	-3.872	1	0	in-vivo	DAAFRM
C[C@@H](Cn1nc2nc(N)[nH]c(=O)c2n1)OC[P@@](=O)([O-])O	ZINC000003626596	181042399	/nfs/dbraw/zinc/04/23/99/181042399.db2.gz	IWBJWGPUBWGCDK-BYPYZUCNSA-N	-1	0	304.203	-1.363	1	0		DAAFRM
Nc1nc2c(nnn2C[C@@H](CF)OC[P@@](=O)([O-])O)c(N)n1	ZINC000003636938	181042644	/nfs/dbraw/zinc/04/26/44/181042644.db2.gz	BZVKDXBBAQWXEO-SCSAIBSYSA-N	-1	0	321.209	-1.124	1	0		DAAFRM
C[C@H](Cn1nnc2c1nc(N)nc2N)OC[P@@](=O)([O-])O	ZINC000003636951	181042883	/nfs/dbraw/zinc/04/28/83/181042883.db2.gz	DKORZWSWXIJHMK-SCSAIBSYSA-N	-1	0	303.219	-1.074	1	0		DAAFRM
Nc1nc2c(ncn2C[C@@H](O)COC[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000073219953	191294535	/nfs/dbraw/zinc/29/45/35/191294535.db2.gz	OGWFSFLFEFQHOH-RXMQYKEDSA-N	-1	0	319.214	-1.786	1	0		DAAFRM
O=c1ccn([C@@H]2O[C@H](OC[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000073293048	191301073	/nfs/dbraw/zinc/30/10/73/191301073.db2.gz	WRHHYDLLFIODTO-CWKFCGSDSA-N	-1	0	324.182	-2.735	1	0		DAAFRM
Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](C)=O	ZINC000005351475	181233273	/nfs/dbraw/zinc/23/32/73/181233273.db2.gz	GVKNNGSGOIYHSQ-KVPJXDCXSA-N	-1	0	315.351	-1.760	1	0		DAAFRM
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CC[P@@](=O)([O-])O)O2)cc1F	ZINC000017109199	182075925	/nfs/dbraw/zinc/07/59/25/182075925.db2.gz	AVQMCZOTCNTEPR-XLPZGREQSA-N	-1	0	324.201	-1.108	1	0		DAAFRM
CC(C)[C@@H](C(=O)[O-])N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	ZINC000017214392	182080143	/nfs/dbraw/zinc/08/01/43/182080143.db2.gz	JHNVKDQXPANPLJ-BIIVNPBRSA-N	-1	0	308.287	-2.120	1	0		DAAFRM
O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC(=O)NN1CCOCC1	ZINC000028820227	182540460	/nfs/dbraw/zinc/54/04/60/182540460.db2.gz	KOQTWYHHZQAONC-UTINFBMNSA-N	-1	0	313.310	-1.062	1	0		DAAFRM
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC(=O)NN1CCOCC1	ZINC000028820226	182540524	/nfs/dbraw/zinc/54/05/24/182540524.db2.gz	KOQTWYHHZQAONC-RGOKHQFPSA-N	-1	0	313.310	-1.062	1	0		DAAFRM
O=c1ccn(Cc2cn(CC[P@](=O)([O-])O)nn2)c(=O)[nH]1	ZINC000064548680	184299304	/nfs/dbraw/zinc/29/93/04/184299304.db2.gz	JLSCEEGATLVACK-UHFFFAOYSA-N	-1	0	301.199	-1.646	1	0		DAAFRM
O=C([O-])[C@H](O)CC[NH2+][C@H](CC[N@@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000071758291	257128020	/nfs/dbraw/zinc/12/80/20/257128020.db2.gz	CUZKLRTTYZOCSD-HRDYMLBCSA-N	-1	0	304.299	-1.586	1	0	endogenous,in-man	DAAFRM
Nc1ccn([C@H]2O[C@H](CO)[C@H]3O[P@](=O)([O-])O[C@H]32)c(=O)n1	ZINC000040165421	571760661	/nfs/dbraw/zinc/76/06/61/571760661.db2.gz	NMPZCCZXCOMSDQ-JBBNEOJLSA-N	-1	0	305.183	-1.400	1	0	endogenous,in-man	DAAFRM
C[C@H](Cn1nnc2c1nc(N)[nH]c2=O)OC[P@@](=O)([O-])O	ZINC000003636947	181042847	/nfs/dbraw/zinc/04/28/47/181042847.db2.gz	BZEVAOVZVAWBDP-SCSAIBSYSA-N	-1	0	304.203	-1.363	1	0		DAAFRM
C[C@H](Cn1nc2nc(N)[nH]c(=O)c2n1)OC[P@@](=O)([O-])O	ZINC000003636943	181042892	/nfs/dbraw/zinc/04/28/92/181042892.db2.gz	IWBJWGPUBWGCDK-SCSAIBSYSA-N	-1	0	304.203	-1.363	1	0		DAAFRM
C[C@@H](NC(=O)[C@@H]([NH3+])CC[P@@](C)(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000006032491	181306826	/nfs/dbraw/zinc/30/68/26/181306826.db2.gz	GINJFDRNADDBIN-CSMHCCOUSA-N	-1	0	323.286	-1.302	1	0	in-vitro	DAAFRM
Cc1cn([C@H]2C[C@H](OCC(=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000006521314	181348831	/nfs/dbraw/zinc/34/88/31/181348831.db2.gz	UGGFAVYFKYAKJM-DJLDLDEBSA-N	-1	0	300.267	-1.405	1	0		DAAFRM
O=C([O-])[C@H](O)CC[NH2+][C@@H](CC[N@@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000071758292	304173677	/nfs/dbraw/zinc/17/36/77/304173677.db2.gz	CUZKLRTTYZOCSD-XHNCKOQMSA-N	-1	0	304.299	-1.586	1	0	endogenous,in-man	DAAFRM
CC(C)[C@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	ZINC000017214383	182079755	/nfs/dbraw/zinc/07/97/55/182079755.db2.gz	JHNVKDQXPANPLJ-LPZLMQDUSA-N	-1	0	308.287	-2.120	1	0		DAAFRM
O=c1ccn([C@@H]2O[C@H](CO)[C@@H]([P@@](=O)([O-])O)[C@@H]2O)c(=O)[nH]1	ZINC000017260638	182080877	/nfs/dbraw/zinc/08/08/77/182080877.db2.gz	GLFLOZNLDYSPKW-PXBUCIJWSA-N	-1	0	308.183	-2.667	1	0		DAAFRM
C[C@]1(Cn2cc(N)nn2)[C@H](C(=O)[O-])[C@H]2C(=O)C[C@H]2S1(=O)=O	ZINC000029247036	182557690	/nfs/dbraw/zinc/55/76/90/182557690.db2.gz	LDDMNOXUAMVHDZ-PBCZWWQYSA-N	-1	0	314.323	-1.294	1	0		DAAFRM
Nc1nc(=O)c2c([nH]1)N(CCOC[P@@](=O)([O-])O)[C@@H](O)N2	ZINC000043066901	183333444	/nfs/dbraw/zinc/33/34/44/183333444.db2.gz	MOLZRVKUJFFFAQ-QMMMGPOBSA-N	-1	0	307.203	-1.988	1	0		DAAFRM
O=C([O-])c1[n-]c2c(nc[nH]c2=O)c1[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@H]1O	ZINC000062178725	184212039	/nfs/dbraw/zinc/21/20/39/184212039.db2.gz	IXRWPGROSUVTPI-XFTKTDKTSA-N	-1	0	310.266	-2.324	1	0		DAAFRM
O=C([O-])[C@H]1C[C@@H](O)[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O1	ZINC000014613831	560223061	/nfs/dbraw/zinc/22/30/61/560223061.db2.gz	DZLSLQGZUPNZTP-QHFYARDLSA-N	-1	0	314.250	-2.602	1	0	in-vitro	DAAFRM
O=C([O-])[C@H](O)CC[NH2+][C@@H](CC[NH2+][C@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858403	571726418	/nfs/dbraw/zinc/72/64/18/571726418.db2.gz	QUKMQOBHQMWLLR-DJLDLDEBSA-N	-1	0	322.314	-2.320	1	0	endogenous,in-man	DAAFRM
O=C([O-])[C@H](O)CC[NH2+][C@@H](CC[NH2+][C@@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858404	571726586	/nfs/dbraw/zinc/72/65/86/571726586.db2.gz	QUKMQOBHQMWLLR-XHNCKOQMSA-N	-1	0	322.314	-2.320	1	0	endogenous,in-man	DAAFRM
CO[C@@H]1O[C@@H](CS[C@H](CCO)C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000095556367	185379815	/nfs/dbraw/zinc/37/98/15/185379815.db2.gz	MXGNSHXZCXPDEU-QYLTUAQSSA-N	-1	0	312.340	-1.991	1	0		DAAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CN(C)CC(N)=O)S[C@H]12	ZINC000003805101	181046529	/nfs/dbraw/zinc/04/65/29/181046529.db2.gz	HKHRWODVCOCCIC-ROXVQFJHSA-N	-1	0	315.351	-1.388	1	0		DAAFRM
CC(=O)N[C@H]1[C@H]([C@@H](O)[C@@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000003875866	181051626	/nfs/dbraw/zinc/05/16/26/181051626.db2.gz	SQVRNKJHWKZAKO-PRBSEJOPSA-N	-1	0	309.271	-3.872	1	0	in-vitro,metabolite	DAAFRM
Nc1nc2c(ncn2C[C@H](O)COC[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000073219948	191294431	/nfs/dbraw/zinc/29/44/31/191294431.db2.gz	OGWFSFLFEFQHOH-YFKPBYRVSA-N	-1	0	319.214	-1.786	1	0		DAAFRM
CO[N-]C(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013796790	181898324	/nfs/dbraw/zinc/89/83/24/181898324.db2.gz	FCAHXBLMILKKQK-QMWPFBOUSA-N	-1	0	310.270	-2.295	1	0		DAAFRM
CC(=O)N[C@@H]([C@H](O)[C@H](O)CO)[C@H]1O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000013813233	181900695	/nfs/dbraw/zinc/90/06/95/181900695.db2.gz	ZKDMLSDSJQJFAB-IYZUGMNGSA-N	-1	0	309.271	-3.872	1	0		DAAFRM
O=C([O-])[C@H](O)CC[NH2+][C@H](CC[N@@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-]	ZINC000014610454	304173805	/nfs/dbraw/zinc/17/38/05/304173805.db2.gz	CUZKLRTTYZOCSD-IWSPIJDZSA-N	-1	0	304.299	-1.586	1	0	endogenous,in-man	DAAFRM
[NH3+][C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000027077082	182461416	/nfs/dbraw/zinc/46/14/16/182461416.db2.gz	QIFGMZZTJRULMA-RNJXMRFFSA-N	-1	0	319.314	-1.670	1	0		DAAFRM
CC(=O)N[C@H]([C@H](O)[C@H](O)CO)[C@H]1O[C@@](O)(C(=O)[O-])C[C@@H]1O	ZINC000038539278	183001485	/nfs/dbraw/zinc/00/14/85/183001485.db2.gz	ZKDMLSDSJQJFAB-QPXYYRDESA-N	-1	0	309.271	-3.872	1	0		DAAFRM
O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)nc1CC(F)(F)F	ZINC000040520083	183090186	/nfs/dbraw/zinc/09/01/86/183090186.db2.gz	ZELMDIQXLJNQQP-QYNIQEEDSA-N	-1	0	311.216	-1.323	1	0		DAAFRM
O=C([O-])[C@H](O)CC[NH2+][C@@H](CC[N@@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-]	ZINC000014610450	257133586	/nfs/dbraw/zinc/13/35/86/257133586.db2.gz	CUZKLRTTYZOCSD-DJLDLDEBSA-N	-1	0	304.299	-1.586	1	0	endogenous,in-man	DAAFRM
O=C([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1	ZINC000059588020	560082443	/nfs/dbraw/zinc/08/24/43/560082443.db2.gz	HFFREILXLCWCQH-XPORZQOISA-N	-1	0	316.262	-1.731	1	0	biogenic,in-vitro	DAAFRM
O=C([O-])c1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000006095208	560205217	/nfs/dbraw/zinc/20/52/17/560205217.db2.gz	TZPBMNKOLMSJPF-HMUNZLOLSA-N	-1	0	300.263	-1.437	1	0	in-vitro	DAAFRM
O=C([O-])[C@H](O)CC[NH2+][C@H](CC[NH2+][C@@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858402	571726396	/nfs/dbraw/zinc/72/63/96/571726396.db2.gz	QUKMQOBHQMWLLR-HRDYMLBCSA-N	-1	0	322.314	-2.320	1	0	endogenous,in-man	DAAFRM
O=C([O-])[C@H](O)CC[NH2+][C@H](CC[NH2+][C@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858401	571726570	/nfs/dbraw/zinc/72/65/70/571726570.db2.gz	QUKMQOBHQMWLLR-IWSPIJDZSA-N	-1	0	322.314	-2.320	1	0	endogenous,in-man	DAAFRM
CO[C@@H]1O[C@@H](CS[C@@H](CCO)C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000095539830	185379111	/nfs/dbraw/zinc/37/91/11/185379111.db2.gz	MXGNSHXZCXPDEU-ABBMGWFNSA-N	-1	0	312.340	-1.991	1	0		DAAFRM
CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1C(=O)[O-]	ZINC000095573024	185380553	/nfs/dbraw/zinc/38/05/53/185380553.db2.gz	AXJCPZSCCWEXJA-RNJXMRFFSA-N	-1	0	302.214	-1.021	1	0		DAAFRM
O=C([O-])[C@H]1O[C@H](NC(=O)c2cccs2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169343613	197744187	/nfs/dbraw/zinc/74/41/87/197744187.db2.gz	NUQNLONPCIGJKB-RPLNLOMXSA-N	-1	0	303.292	-1.630	1	0		DAAFRM
C[C@@H](Cn1nnc2c1nc(N)[nH]c2=O)OC[P@@](=O)([O-])O	ZINC000003636945	181042936	/nfs/dbraw/zinc/04/29/36/181042936.db2.gz	BZEVAOVZVAWBDP-BYPYZUCNSA-N	-1	0	304.203	-1.363	1	0		DAAFRM
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000003977756	181059421	/nfs/dbraw/zinc/05/94/21/181059421.db2.gz	SQVRNKJHWKZAKO-IYZUGMNGSA-N	-1	0	309.271	-3.872	3	0	in-vitro	DAAFRM
Nc1ncnc2c1ncn2O[C@@H](/C=C/[P@@](=O)([O-])O)CO	ZINC000005941413	181299558	/nfs/dbraw/zinc/29/95/58/181299558.db2.gz	IDOLXIZHUZCUIL-IPWVHJGXSA-N	-1	0	301.199	-1.111	1	0		DAAFRM
[NH3+][C@@](Cn1cnc2c1[nH]c(=O)[nH]c2=O)(C(=O)[O-])[C@@H]1C[C@@H]1C(=O)[O-]	ZINC000014951490	181977736	/nfs/dbraw/zinc/97/77/36/181977736.db2.gz	GTVQXKHWYDSDNM-CCPMWVOFSA-N	-1	0	323.265	-1.672	1	0		DAAFRM
CC(C)[C@H](C(=O)[O-])N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	ZINC000017214389	182079957	/nfs/dbraw/zinc/07/99/57/182079957.db2.gz	JHNVKDQXPANPLJ-CDDJKKQXSA-N	-1	0	308.287	-2.120	1	0		DAAFRM
C[C@@H](O)[C@H](C(=O)[O-])N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)N=O	ZINC000017214371	182080274	/nfs/dbraw/zinc/08/02/74/182080274.db2.gz	XKGFBXMVLNFKCK-LNSOWFDVSA-N	-1	0	310.259	-3.395	1	0		DAAFRM
CO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@@H](O)C(O)O)O1	ZINC000027100394	182462403	/nfs/dbraw/zinc/46/24/03/182462403.db2.gz	JSXYZQKZYUBJRY-NUOMMBHWSA-N	-1	0	309.271	-3.260	1	0		DAAFRM
C[C@H](O)[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)[O-]	ZINC000027641151	182483955	/nfs/dbraw/zinc/48/39/55/182483955.db2.gz	NKLFJHRPBXXAIE-IMTBSYHQSA-N	-1	0	302.308	-1.102	1	0		DAAFRM
O=c1ccn([C@@H]2O[C@H](CC[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000040953862	183150737	/nfs/dbraw/zinc/15/07/37/183150737.db2.gz	VCBYDBJSZPKARR-ZOQUXTDFSA-N	-1	0	322.210	-2.276	1	0		DAAFRM
CN(C)S(=O)(=O)[N-]C(=O)C1=C(N2CCCC2)COC1=O	ZINC000061949583	184198543	/nfs/dbraw/zinc/19/85/43/184198543.db2.gz	JNIUXLHSUYMAMH-UHFFFAOYSA-N	-1	0	303.340	-1.184	3	0		DAAFRM
Cc1cn(Cc2cn(CC[P@@](=O)([O-])O)nn2)c(=O)[nH]c1=O	ZINC000064548548	184299154	/nfs/dbraw/zinc/29/91/54/184299154.db2.gz	RVUAWCDXXCWXQZ-UHFFFAOYSA-N	-1	0	315.226	-1.337	1	0		DAAFRM
O=C([O-])Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095910012	560059248	/nfs/dbraw/zinc/05/92/48/560059248.db2.gz	XEYDWXMYBFXGFT-RGCYKPLRSA-N	-1	0	314.290	-1.508	1	0	biogenic,in-vitro	DAAFRM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@@H]1O	ZINC000004081653	560193354	/nfs/dbraw/zinc/19/33/54/560193354.db2.gz	SQVRNKJHWKZAKO-MVSHAXDASA-N	-1	0	309.271	-3.872	1	0	in-vitro,metabolite	DAAFRM
C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC[P@@](C)(=O)[O-])C(=O)[O-]	ZINC000011592507	560211343	/nfs/dbraw/zinc/21/13/43/560211343.db2.gz	GINJFDRNADDBIN-RNJXMRFFSA-N	-1	0	323.286	-1.302	1	0	in-vitro	DAAFRM