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](NC(=O)CCCC[C@H](NC(=O)CN)C(=O)[O-])C(=O)[O-]	ZINC000003581164	181037388	/nfs/dbraw/zinc/03/73/88/181037388.db2.gz	ZMQJQOKNTYQVHO-SFYZADRCSA-N	-2	3	303.315	-1.336	1	0	in-vivo	DAAFHL
O=P([O-])([O-])CN1CC[NH2+]CCN(CP(=O)([O-])[O-])CC1	ZINC000019365654	182118644	/nfs/dbraw/zinc/11/86/44/182118644.db2.gz	IDAAYIXNILONEM-UHFFFAOYSA-N	-3	3	317.219	-1.536	1	0		DAAFHL
CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000039823099	183022242	/nfs/dbraw/zinc/02/22/42/183022242.db2.gz	DGNZGCQSVGGYJS-BQBZGAKWSA-N	-2	3	321.355	-1.773	1	0		DAAFHL
Nc1nc2c(c(=O)[n-]1)N[C@@H](O)N2CCOCP(=O)([O-])[O-]	ZINC000043066905	183333656	/nfs/dbraw/zinc/33/36/56/183333656.db2.gz	MOLZRVKUJFFFAQ-MRVPVSSYSA-N	-3	3	307.203	-1.988	1	0		DAAFHL
C[C@@H](CN1NNc2c1nc(N)[n-]c2=O)OCP(=O)([O-])[O-]	ZINC000043078437	183335100	/nfs/dbraw/zinc/33/51/00/183335100.db2.gz	QUUFIELQBMFQPQ-BYPYZUCNSA-N	-3	3	306.219	-1.456	1	0		DAAFHL
Cc1cn(Cc2cn(CP(=O)([O-])[O-])nn2)c(=O)[nH]c1=O	ZINC000064539463	184299207	/nfs/dbraw/zinc/29/92/07/184299207.db2.gz	WKAWQDMTZJWWSM-UHFFFAOYSA-N	-2	3	301.199	-1.380	1	0		DAAFHL
O=c1ccn([C@@H]2O[C@H](C=CP(=O)([O-])[O-])[C@@H](O)[C@H]2F)c(=O)[nH]1	ZINC000096927008	185392125	/nfs/dbraw/zinc/39/21/25/185392125.db2.gz	MFJSMSUFJROBMZ-LNFZUNPYSA-N	-2	3	322.185	-1.176	1	0		DAAFHL
O=c1[nH]cnc2c1ncn2CCO[C@H](CO)CP(=O)([O-])[O-]	ZINC000072175643	191071270	/nfs/dbraw/zinc/07/12/70/191071270.db2.gz	NQACUYLBHCGRGS-SSDOTTSWSA-N	-2	3	318.226	-1.325	1	0		DAAFHL
CN(C)C[C@@H](Cn1ccc(N)nc1=O)OCP(=O)([O-])[O-]	ZINC000040475237	183074363	/nfs/dbraw/zinc/07/43/63/183074363.db2.gz	JBOOYKIWLXTTBA-QMMMGPOBSA-N	-2	3	306.259	-1.093	1	0		DAAFHL
Nc1nc2c(c(=O)[n-]1)NCN2C[C@@H](CO)OCP(=O)([O-])[O-]	ZINC000042921631	183318020	/nfs/dbraw/zinc/31/80/20/183318020.db2.gz	SPLAHEWQICOEBR-YFKPBYRVSA-N	-3	3	321.230	-1.946	1	0		DAAFHL
Nc1nc2c(c(=O)[n-]1)NCN2C[C@H](CO)OCP(=O)([O-])[O-]	ZINC000042921633	183318387	/nfs/dbraw/zinc/31/83/87/183318387.db2.gz	SPLAHEWQICOEBR-RXMQYKEDSA-N	-3	3	321.230	-1.946	1	0		DAAFHL
Cc1cn(CCO[C@H](CO)CP(=O)([O-])[O-])c(=O)[nH]c1=O	ZINC000072175987	191071239	/nfs/dbraw/zinc/07/12/39/191071239.db2.gz	URPQCSVSLVBQDB-MRVPVSSYSA-N	-2	3	308.227	-1.600	1	0		DAAFHL
N[C@H](CN[C@@H](C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000023355305	574413954	/nfs/dbraw/zinc/41/39/54/574413954.db2.gz	XFTWUNOVBCHBJR-SRQIZXRXSA-N	-3	3	307.259	-3.041	1	0	endogenous,in-man	DAAFHL
Cc1cn(CCO[C@@H](CO)CP(=O)([O-])[O-])c(=O)[nH]c1=O	ZINC000072175986	191070785	/nfs/dbraw/zinc/07/07/85/191070785.db2.gz	URPQCSVSLVBQDB-QMMMGPOBSA-N	-2	3	308.227	-1.600	1	0		DAAFHL
O=c1[n-]c(=O)c([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c[nH]1	ZINC000003870177	181050655	/nfs/dbraw/zinc/05/06/55/181050655.db2.gz	MOBMOJGXNHLLIR-BDVNFPICSA-N	-3	3	324.182	-2.666	1	0		DAAFHL
N[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CCP(=O)([O-])[O-])[C@H]1O	ZINC000073278357	191300070	/nfs/dbraw/zinc/30/00/70/191300070.db2.gz	REPYPGXNEFJARW-ZOQUXTDFSA-N	-2	3	321.226	-2.310	1	0		DAAFHL
Nc1ncnc2c1ncn2O[C@H](/C=C/P(=O)([O-])[O-])CO	ZINC000005941403	181299290	/nfs/dbraw/zinc/29/92/90/181299290.db2.gz	IDOLXIZHUZCUIL-UGQQDIOTSA-N	-2	3	301.199	-1.111	1	0		DAAFHL
Nc1nc2c(c(=O)[n-]1)NCN2CCOCCP(=O)([O-])[O-]	ZINC000043066641	183333294	/nfs/dbraw/zinc/33/32/94/183333294.db2.gz	FZOXQSGSMTWUDL-UHFFFAOYSA-N	-3	3	305.231	-1.264	1	0		DAAFHL
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC[P@@](C)(=O)[O-])C(=O)[O-]	ZINC000011592987	560211322	/nfs/dbraw/zinc/21/13/22/560211322.db2.gz	GINJFDRNADDBIN-PRJMDXOYSA-N	-2	3	323.286	-1.302	1	0	in-vitro	DAAFHL
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC[P@](C)(=O)[O-])C(=O)[O-]	ZINC000011592987	560211323	/nfs/dbraw/zinc/21/13/23/560211323.db2.gz	GINJFDRNADDBIN-PRJMDXOYSA-N	-2	3	323.286	-1.302	1	0	in-vitro	DAAFHL
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1[O-]	ZINC000013514788	560218159	/nfs/dbraw/zinc/21/81/59/560218159.db2.gz	ZQYXKIGZDRIQRE-UBKIQSJTSA-N	-3	3	324.182	-2.000	1	0	in-vitro	DAAFHL
O=c1[nH]cnc2c1ncn2CCO[C@@H](CO)CP(=O)([O-])[O-]	ZINC000072175642	191070526	/nfs/dbraw/zinc/07/05/26/191070526.db2.gz	NQACUYLBHCGRGS-ZETCQYMHSA-N	-2	3	318.226	-1.325	1	0		DAAFHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000003647539	181043471	/nfs/dbraw/zinc/04/34/71/181043471.db2.gz	DSPQRJXOIXHOHK-WDSKDSINSA-N	-3	3	319.270	-2.661	1	0		DAAFHL
O=P([O-])([O-])C[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000005829950	181287517	/nfs/dbraw/zinc/28/75/17/181287517.db2.gz	YBOWGOLYQKBCFB-JGWLITMVSA-N	-4	3	308.116	-2.237	1	0	in-vivo	DAAFHL
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CCP(=O)([O-])[O-])O2)cc1F	ZINC000017109199	182075930	/nfs/dbraw/zinc/07/59/30/182075930.db2.gz	AVQMCZOTCNTEPR-XLPZGREQSA-N	-3	3	324.201	-1.108	1	0		DAAFHL
O=c1ccn(Cc2cn(CCP(=O)([O-])[O-])nn2)c(=O)[nH]1	ZINC000064548680	184299307	/nfs/dbraw/zinc/29/93/07/184299307.db2.gz	JLSCEEGATLVACK-UHFFFAOYSA-N	-2	3	301.199	-1.646	1	0		DAAFHL
CCn1cc[n+](CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000095586545	185381828	/nfs/dbraw/zinc/38/18/28/185381828.db2.gz	DCXYDRCGDUSKLP-UHFFFAOYSA-O	-3	3	301.152	-1.203	1	0		DAAFHL
C[C@@H](NC(=O)[C@@H](N)CC[P@@](C)(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000006032491	181306828	/nfs/dbraw/zinc/30/68/28/181306828.db2.gz	GINJFDRNADDBIN-CSMHCCOUSA-N	-2	3	323.286	-1.302	1	0	in-vitro	DAAFHL
C[C@@H](NC(=O)[C@@H](N)CC[P@](C)(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000006032491	181306829	/nfs/dbraw/zinc/30/68/29/181306829.db2.gz	GINJFDRNADDBIN-CSMHCCOUSA-N	-2	3	323.286	-1.302	1	0	in-vitro	DAAFHL
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](P(=O)([O-])[O-])[C@@H]2O)c(=O)[nH]1	ZINC000017260638	182080882	/nfs/dbraw/zinc/08/08/82/182080882.db2.gz	GLFLOZNLDYSPKW-PXBUCIJWSA-N	-2	3	308.183	-2.667	1	0		DAAFHL
CN(C)C[C@H](Cn1ccc(N)nc1=O)OCP(=O)([O-])[O-]	ZINC000040475238	183074418	/nfs/dbraw/zinc/07/44/18/183074418.db2.gz	JBOOYKIWLXTTBA-MRVPVSSYSA-N	-2	3	306.259	-1.093	1	0		DAAFHL
Nc1nc2c(c(=O)[n-]1)N[C@H](O)N2CCOCP(=O)([O-])[O-]	ZINC000043066901	183333454	/nfs/dbraw/zinc/33/34/54/183333454.db2.gz	MOLZRVKUJFFFAQ-QMMMGPOBSA-N	-3	3	307.203	-1.988	1	0		DAAFHL
O=c1[n-]c(=O)c([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c[nH]1	ZINC000013552201	560219912	/nfs/dbraw/zinc/21/99/12/560219912.db2.gz	QJNQHNJPOXCQQR-RRKCRQDMSA-N	-3	3	308.183	-1.637	1	0	in-vitro	DAAFHL
O=C([O-])[C@H](O)CC[NH2+][C@@H](CCN[C@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858403	571726423	/nfs/dbraw/zinc/72/64/23/571726423.db2.gz	QUKMQOBHQMWLLR-DJLDLDEBSA-N	-2	3	322.314	-2.320	1	0	endogenous,in-man	DAAFHL
O=C([O-])[C@H](O)CCN[C@@H](CC[NH2+][C@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858403	571726427	/nfs/dbraw/zinc/72/64/27/571726427.db2.gz	QUKMQOBHQMWLLR-DJLDLDEBSA-N	-2	3	322.314	-2.320	1	0	endogenous,in-man	DAAFHL
O=C([O-])[C@H](O)CC[NH2+][C@@H](CCN[C@@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858404	571726590	/nfs/dbraw/zinc/72/65/90/571726590.db2.gz	QUKMQOBHQMWLLR-XHNCKOQMSA-N	-2	3	322.314	-2.320	1	0	endogenous,in-man	DAAFHL
O=C([O-])[C@H](O)CCN[C@@H](CC[NH2+][C@@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858404	571726593	/nfs/dbraw/zinc/72/65/93/571726593.db2.gz	QUKMQOBHQMWLLR-XHNCKOQMSA-N	-2	3	322.314	-2.320	1	0	endogenous,in-man	DAAFHL
N[C@@H](CN[C@@H](C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000022923898	574413952	/nfs/dbraw/zinc/41/39/52/574413952.db2.gz	XFTWUNOVBCHBJR-ZLUOBGJFSA-N	-3	3	307.259	-3.041	1	0	endogenous,in-man	DAAFHL
N[C@H](CN[C@H](C[NH2+][C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000196921871	574419695	/nfs/dbraw/zinc/41/96/95/574419695.db2.gz	XFTWUNOVBCHBJR-HSUXUTPPSA-N	-3	3	307.259	-3.041	1	0	endogenous,in-man	DAAFHL
O=C([O-])[C@H](O)CC[NH2+][C@H](CCN[C@@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858402	571726408	/nfs/dbraw/zinc/72/64/08/571726408.db2.gz	QUKMQOBHQMWLLR-HRDYMLBCSA-N	-2	3	322.314	-2.320	1	0	endogenous,in-man	DAAFHL
O=C([O-])[C@H](O)CCN[C@H](CC[NH2+][C@@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858402	571726411	/nfs/dbraw/zinc/72/64/11/571726411.db2.gz	QUKMQOBHQMWLLR-HRDYMLBCSA-N	-2	3	322.314	-2.320	1	0	endogenous,in-man	DAAFHL
O=C([O-])[C@H](O)CC[NH2+][C@H](CCN[C@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858401	571726574	/nfs/dbraw/zinc/72/65/74/571726574.db2.gz	QUKMQOBHQMWLLR-IWSPIJDZSA-N	-2	3	322.314	-2.320	1	0	endogenous,in-man	DAAFHL
O=C([O-])[C@H](O)CCN[C@H](CC[NH2+][C@H](CCO)C(=O)[O-])C(=O)[O-]	ZINC000014858401	571726578	/nfs/dbraw/zinc/72/65/78/571726578.db2.gz	QUKMQOBHQMWLLR-IWSPIJDZSA-N	-2	3	322.314	-2.320	1	0	endogenous,in-man	DAAFHL
N[C@H](CN[C@H](C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000022930737	574413942	/nfs/dbraw/zinc/41/39/42/574413942.db2.gz	XFTWUNOVBCHBJR-NGJCXOISSA-N	-3	3	307.259	-3.041	1	0	endogenous,in-man	DAAFHL
CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1C(=O)[O-]	ZINC000095573024	185380554	/nfs/dbraw/zinc/38/05/54/185380554.db2.gz	AXJCPZSCCWEXJA-RNJXMRFFSA-N	-2	3	302.214	-1.021	1	0		DAAFHL
O=c1[n-]c(=O)c([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c[nH]1	ZINC000003870179	181051003	/nfs/dbraw/zinc/05/10/03/181051003.db2.gz	MOBMOJGXNHLLIR-BNHYGAARSA-N	-3	3	324.182	-2.666	1	0		DAAFHL
Nc1ncnc2c1ncn2O[C@@H](/C=C/P(=O)([O-])[O-])CO	ZINC000005941413	181299564	/nfs/dbraw/zinc/29/95/64/181299564.db2.gz	IDOLXIZHUZCUIL-IPWVHJGXSA-N	-2	3	301.199	-1.111	1	0		DAAFHL
O=c1ccn([C@@H]2O[C@H](CCP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000040953862	183150744	/nfs/dbraw/zinc/15/07/44/183150744.db2.gz	VCBYDBJSZPKARR-ZOQUXTDFSA-N	-2	3	322.210	-2.276	1	0		DAAFHL
Cc1cn(Cc2cn(CCP(=O)([O-])[O-])nn2)c(=O)[nH]c1=O	ZINC000064548548	184299157	/nfs/dbraw/zinc/29/91/57/184299157.db2.gz	RVUAWCDXXCWXQZ-UHFFFAOYSA-N	-2	3	315.226	-1.337	1	0		DAAFHL
C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P@](C)(=O)[O-])C(=O)[O-]	ZINC000011592507	560211346	/nfs/dbraw/zinc/21/13/46/560211346.db2.gz	GINJFDRNADDBIN-RNJXMRFFSA-N	-2	3	323.286	-1.302	1	0	in-vitro	DAAFHL
C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P@@](C)(=O)[O-])C(=O)[O-]	ZINC000011592507	560211345	/nfs/dbraw/zinc/21/13/45/560211345.db2.gz	GINJFDRNADDBIN-RNJXMRFFSA-N	-2	3	323.286	-1.302	1	0	in-vitro	DAAFHL
N[C@@H](CN[C@H](C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000022923905	574413945	/nfs/dbraw/zinc/41/39/45/574413945.db2.gz	XFTWUNOVBCHBJR-HCWXCVPCSA-N	-3	3	307.259	-3.041	1	0	endogenous,in-man	DAAFHL