smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H]2O)c(=O)[nH]1	ZINC000008217069	821818942	/nfs/dbraw/zinc/81/89/42/821818942.db2.gz	BUFLLCUFNHESEH-UUOKFMHZSA-N	-4	2	603.160	-1.806	10	0	in-man,metabolite	KAAELL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H]2O)c(=O)[nH]1	ZINC000008217069	821818940	/nfs/dbraw/zinc/81/89/40/821818940.db2.gz	BUFLLCUFNHESEH-UUOKFMHZSA-N	-4	2	603.160	-1.806	10	0	in-man,metabolite	KAAELL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O[P@@](=O)([O-])OP(=O)([O-])O)[C@H]2O)c(=O)[nH]1	ZINC000008217069	821818937	/nfs/dbraw/zinc/81/89/37/821818937.db2.gz	BUFLLCUFNHESEH-UUOKFMHZSA-N	-4	2	603.160	-1.806	10	0	in-man,metabolite	KAAELL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O[P@@](=O)([O-])OP(=O)([O-])O)[C@H]2O)c(=O)[nH]1	ZINC000008217069	821818924	/nfs/dbraw/zinc/81/89/24/821818924.db2.gz	BUFLLCUFNHESEH-UUOKFMHZSA-N	-4	2	603.160	-1.806	10	0	in-man,metabolite	KAAELL
Nc1nc(N[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1	ZINC000008220075	571691942	/nfs/dbraw/zinc/69/19/42/571691942.db2.gz	CRXOALRUOMUPMC-UMMCILCDSA-N	-3	2	513.186	-2.452	10	0	endogenous,in-man	KAAELL
Nc1nc(N[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1	ZINC000008220075	571691938	/nfs/dbraw/zinc/69/19/38/571691938.db2.gz	CRXOALRUOMUPMC-UMMCILCDSA-N	-3	2	513.186	-2.452	10	0	endogenous,in-man	KAAELL
Nc1nc(=O)c(N)c(N[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)[nH]1	ZINC000008220075	571691937	/nfs/dbraw/zinc/69/19/37/571691937.db2.gz	CRXOALRUOMUPMC-UMMCILCDSA-N	-3	2	513.186	-2.452	10	0	endogenous,in-man	KAAELL
Nc1nc(=O)c(N)c(N[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)[nH]1	ZINC000008220075	571691933	/nfs/dbraw/zinc/69/19/33/571691933.db2.gz	CRXOALRUOMUPMC-UMMCILCDSA-N	-3	2	513.186	-2.452	10	0	endogenous,in-man	KAAELL
Nc1nc(=O)c(N)c(NCC(=O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[nH]1	ZINC000008220288	574412813	/nfs/dbraw/zinc/41/28/13/574412813.db2.gz	ZJYBJXKSWQPKFW-XINAWCOVSA-N	-3	2	513.186	-3.020	10	0	endogenous,in-man	KAAELL
Nc1nc(=O)c(N)c(NCC(=O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[nH]1	ZINC000008220288	574412812	/nfs/dbraw/zinc/41/28/12/574412812.db2.gz	ZJYBJXKSWQPKFW-XINAWCOVSA-N	-3	2	513.186	-3.020	10	0	endogenous,in-man	KAAELL
C[C@@H]1Nc2nc(N)[nH]c(=O)c2N=C1[C@](C)(O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000008220291	560207581	/nfs/dbraw/zinc/20/75/81/560207581.db2.gz	SYGJNAREMBIOCC-LNJITKNMSA-N	-3	2	523.225	-1.306	10	0	in-vitro	KAAELL
C[C@@H]1Nc2nc(N)[nH]c(=O)c2N=C1[C@](C)(O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000008220291	560207579	/nfs/dbraw/zinc/20/75/79/560207579.db2.gz	SYGJNAREMBIOCC-LNJITKNMSA-N	-3	2	523.225	-1.306	10	0	in-vitro	KAAELL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=S)[nH]1	ZINC000013540485	553469685	/nfs/dbraw/zinc/46/96/85/553469685.db2.gz	KHYOUGAATNYCAZ-XVFCMESISA-N	-3	2	500.208	-1.132	10	0	in-vitro,metabolite	KAAELL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=S)[nH]1	ZINC000013540485	553469683	/nfs/dbraw/zinc/46/96/83/553469683.db2.gz	KHYOUGAATNYCAZ-XVFCMESISA-N	-3	2	500.208	-1.132	10	0	in-vitro,metabolite	KAAELL
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000040165388	574414622	/nfs/dbraw/zinc/41/46/22/574414622.db2.gz	BUZOGVVQWCXXDP-VPENINKCSA-N	-3	2	523.181	-2.013	10	0	endogenous,in-man	KAAELL
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O2)c(=O)[nH]1	ZINC000040165388	574414621	/nfs/dbraw/zinc/41/46/21/574414621.db2.gz	BUZOGVVQWCXXDP-VPENINKCSA-N	-3	2	523.181	-2.013	10	0	endogenous,in-man	KAAELL
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000058650735	554364929	/nfs/dbraw/zinc/36/49/29/554364929.db2.gz	JCHLKIQZUXYLPW-UMMCILCDSA-N	-3	2	539.180	-3.042	10	0	in-vitro	KAAELL
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000058650735	554364927	/nfs/dbraw/zinc/36/49/27/554364927.db2.gz	JCHLKIQZUXYLPW-UMMCILCDSA-N	-3	2	539.180	-3.042	10	0	in-vitro	KAAELL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000095606311	553705536	/nfs/dbraw/zinc/70/55/36/553705536.db2.gz	QQEKQSBIEKQXQS-YTQITFJLSA-N	-5	2	803.712	-1.130	10	0		KAAELL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000095606311	553705534	/nfs/dbraw/zinc/70/55/34/553705534.db2.gz	QQEKQSBIEKQXQS-YTQITFJLSA-N	-5	2	803.712	-1.130	10	0		KAAELL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000095608288	553705542	/nfs/dbraw/zinc/70/55/42/553705542.db2.gz	QQEKQSBIEKQXQS-PSCZMIBCSA-N	-5	2	803.712	-1.130	10	0	in-vitro	KAAELL
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000095608288	553705539	/nfs/dbraw/zinc/70/55/39/553705539.db2.gz	QQEKQSBIEKQXQS-PSCZMIBCSA-N	-5	2	803.712	-1.130	10	0	in-vitro	KAAELL