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]2C[C@@H](O)[C@H](Cn3cc(Cn4nc(Br)c(=O)[nH]c4=O)nn3)O2)c(=O)[nH]c1=O	ZINC000001652918	562922534	/nfs/dbraw/zinc/92/25/34/562922534.db2.gz	VGYZOKJEVIWJRY-VWYCJHECSA-N	0	2	497.266	-2.159	1	0		JAAFLN
Cc1cn([C@@H]2C[C@H](O)[C@H](Cn3nncc3Cn3nc(Br)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	ZINC000005543502	562934169	/nfs/dbraw/zinc/93/41/69/562934169.db2.gz	XDYMWSYAOXFCTE-DCAQKATOSA-N	0	2	497.266	-2.159	1	0		JAAFLN
Cc1cn([C@@H]2C[C@@H](O)[C@H](Cn3nncc3Cn3nc(Br)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	ZINC000005543508	562934158	/nfs/dbraw/zinc/93/41/58/562934158.db2.gz	XDYMWSYAOXFCTE-VWYCJHECSA-N	0	2	497.266	-2.159	1	0		JAAFLN
Cc1cn([C@@H]2C[C@H](O)[C@H](Cn3cc(Cn4nc(Br)c(=O)[nH]c4=O)nn3)O2)c(=O)[nH]c1=O	ZINC000005543524	562934162	/nfs/dbraw/zinc/93/41/62/562934162.db2.gz	VGYZOKJEVIWJRY-DCAQKATOSA-N	0	2	497.266	-2.159	1	0		JAAFLN
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000013606447	562978770	/nfs/dbraw/zinc/97/87/70/562978770.db2.gz	YKDWUTQPXKYIRW-CFMVVWHZSA-N	0	2	487.450	-1.596	1	0		JAAFLN
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000013606447	562978769	/nfs/dbraw/zinc/97/87/69/562978769.db2.gz	YKDWUTQPXKYIRW-CFMVVWHZSA-N	0	2	487.450	-1.596	1	0		JAAFLN
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(N)=O	ZINC000013825410	562998277	/nfs/dbraw/zinc/99/82/77/562998277.db2.gz	CZJDHUMQGXYWGB-SRVKXCTJSA-N	0	2	455.428	-4.505	1	0		JAAFLN
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(N)=O	ZINC000013825410	562998276	/nfs/dbraw/zinc/99/82/76/562998276.db2.gz	CZJDHUMQGXYWGB-SRVKXCTJSA-N	0	2	455.428	-4.505	1	0		JAAFLN
Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000016052588	563012932	/nfs/dbraw/zinc/01/29/32/563012932.db2.gz	WMKJRKYLDWLLPS-XNIJJKJLSA-O	0	2	454.356	-1.629	1	0	in-vitro	JAAFLN
Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000016052588	563012931	/nfs/dbraw/zinc/01/29/31/563012931.db2.gz	WMKJRKYLDWLLPS-XNIJJKJLSA-O	0	2	454.356	-1.629	1	0	in-vitro	JAAFLN
Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(F)cc1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000016052589	563012907	/nfs/dbraw/zinc/01/29/07/563012907.db2.gz	VLABRVWLURSKLS-XNIJJKJLSA-O	0	2	472.346	-1.490	1	0	in-vitro	JAAFLN
Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(F)cc1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000016052589	563012906	/nfs/dbraw/zinc/01/29/06/563012906.db2.gz	VLABRVWLURSKLS-XNIJJKJLSA-O	0	2	472.346	-1.490	1	0	in-vitro	JAAFLN
CC(C)(NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@](=O)([O-])O)c(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000029462110	563103838	/nfs/dbraw/zinc/10/38/38/563103838.db2.gz	DXOHGMAWXWDFST-QWRGUYRKSA-N	0	2	474.411	-2.650	1	0		JAAFLN
CC(C)(NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@@](=O)([O-])O)c(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000029462110	563103837	/nfs/dbraw/zinc/10/38/37/563103837.db2.gz	DXOHGMAWXWDFST-QWRGUYRKSA-N	0	2	474.411	-2.650	1	0		JAAFLN
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H]([NH3+])Cc2ccc(O[P@](=O)([O-])O)c(N)c2)CC1)C(N)=O	ZINC000029466208	563104260	/nfs/dbraw/zinc/10/42/60/563104260.db2.gz	QXVADDZFHSYLJE-QWRGUYRKSA-N	0	2	472.395	-2.896	1	0		JAAFLN
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H]([NH3+])Cc2ccc(O[P@@](=O)([O-])O)c(N)c2)CC1)C(N)=O	ZINC000029466208	563104259	/nfs/dbraw/zinc/10/42/59/563104259.db2.gz	QXVADDZFHSYLJE-QWRGUYRKSA-N	0	2	472.395	-2.896	1	0		JAAFLN
[NH2+]=C1N[C@H]2[C@H](COC(=O)NS(=O)(=O)[O-])NC(=[NH2+])N3C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@@]23N1	ZINC000031351595	291417583	/nfs/dbraw/zinc/41/75/83/291417583.db2.gz	OKSSKVHGKYJNLL-PGRQXVTRSA-N	0	2	475.418	-5.411	1	0	endogenous,in-man	JAAFLN
Cc1cn([C@@H]2C[C@@H](O)[C@@H](Cn3nncc3Cn3nc(Br)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	ZINC000031895540	563108855	/nfs/dbraw/zinc/10/88/55/563108855.db2.gz	XDYMWSYAOXFCTE-MXWKQRLJSA-N	0	2	497.266	-1.747	1	0		JAAFLN
Cc1cn([C@@H]2C[C@H](O)[C@@H](Cn3nncc3Cn3nc(Br)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O	ZINC000031895548	563108838	/nfs/dbraw/zinc/10/88/38/563108838.db2.gz	XDYMWSYAOXFCTE-AXFHLTTASA-N	0	2	497.266	-1.747	1	0		JAAFLN
Cc1cn([C@@H]2C[C@@H](O)[C@@H](Cn3cc(Cn4nc(Br)c(=O)[nH]c4=O)nn3)O2)c(=O)[nH]c1=O	ZINC000031895633	563108823	/nfs/dbraw/zinc/10/88/23/563108823.db2.gz	VGYZOKJEVIWJRY-MXWKQRLJSA-N	0	2	497.266	-1.747	1	0		JAAFLN
Cc1cn([C@@H]2C[C@H](O)[C@@H](Cn3cc(Cn4nc(Br)c(=O)[nH]c4=O)nn3)O2)c(=O)[nH]c1=O	ZINC000031895644	563108825	/nfs/dbraw/zinc/10/88/25/563108825.db2.gz	VGYZOKJEVIWJRY-AXFHLTTASA-N	0	2	497.266	-1.747	1	0		JAAFLN
C[C@H](C[NH3+])C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO[P@](=O)([O-])O	ZINC000040873323	563151699	/nfs/dbraw/zinc/15/16/99/563151699.db2.gz	SHLBUEFVEXSXKR-QALRIXGESA-N	0	2	459.400	-1.661	1	0		JAAFLN
C[C@H](C[NH3+])C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO[P@@](=O)([O-])O	ZINC000040873323	563151698	/nfs/dbraw/zinc/15/16/98/563151698.db2.gz	SHLBUEFVEXSXKR-QALRIXGESA-N	0	2	459.400	-1.661	1	0		JAAFLN
Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1F)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049088100	563201596	/nfs/dbraw/zinc/20/15/96/563201596.db2.gz	ALRHWJOEXPIOPB-XNIJJKJLSA-O	0	2	472.346	-1.490	1	0		JAAFLN
Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1F)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049088100	563201595	/nfs/dbraw/zinc/20/15/95/563201595.db2.gz	ALRHWJOEXPIOPB-XNIJJKJLSA-O	0	2	472.346	-1.490	1	0		JAAFLN
COc1cccc(Cn2c[n+]([C@@H]3O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)c1	ZINC000049089029	563201783	/nfs/dbraw/zinc/20/17/83/563201783.db2.gz	ZYTARHANIGDPTD-LSCFUAHRSA-O	0	2	484.382	-1.620	1	0		JAAFLN
COc1cccc(Cn2c[n+]([C@@H]3O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)c1	ZINC000049089029	563201782	/nfs/dbraw/zinc/20/17/82/563201782.db2.gz	ZYTARHANIGDPTD-LSCFUAHRSA-O	0	2	484.382	-1.620	1	0		JAAFLN
Nc1nc2c(c(=O)[nH]1)n(Cc1cccc(F)c1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049089074	563201815	/nfs/dbraw/zinc/20/18/15/563201815.db2.gz	XBPKXJXULBBIPJ-XNIJJKJLSA-O	0	2	472.346	-1.490	1	0		JAAFLN
Nc1nc2c(c(=O)[nH]1)n(Cc1cccc(F)c1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049089074	563201814	/nfs/dbraw/zinc/20/18/14/563201814.db2.gz	XBPKXJXULBBIPJ-XNIJJKJLSA-O	0	2	472.346	-1.490	1	0		JAAFLN
Cc1ccccc1Cn1c[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000049089124	563201828	/nfs/dbraw/zinc/20/18/28/563201828.db2.gz	GJVCYMNRTXNUKB-LSCFUAHRSA-O	0	2	468.383	-1.320	1	0		JAAFLN
Cc1ccccc1Cn1c[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000049089124	563201827	/nfs/dbraw/zinc/20/18/27/563201827.db2.gz	GJVCYMNRTXNUKB-LSCFUAHRSA-O	0	2	468.383	-1.320	1	0		JAAFLN
Cc1cccc(Cn2c[n+]([C@@H]3O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)c1	ZINC000049112509	563202486	/nfs/dbraw/zinc/20/24/86/563202486.db2.gz	ZDYDOHUYLVONDN-LSCFUAHRSA-O	0	2	468.383	-1.320	1	0		JAAFLN
Cc1cccc(Cn2c[n+]([C@@H]3O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]3O)c3nc(N)[nH]c(=O)c32)c1	ZINC000049112509	563202485	/nfs/dbraw/zinc/20/24/85/563202485.db2.gz	ZDYDOHUYLVONDN-LSCFUAHRSA-O	0	2	468.383	-1.320	1	0		JAAFLN
[NH2+]=C1N[C@H]2[C@H](COC(=O)NS(=O)(=O)[O-])N(O)C(=[NH2+])N3C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@@]23N1	ZINC000100257108	560053400	/nfs/dbraw/zinc/05/34/00/560053400.db2.gz	HUDHMIUZDXZZRC-PGRQXVTRSA-N	0	2	491.417	-5.099	1	0	endogenous,in-man	JAAFLN
[NH2+]=C1N[C@@H]2[C@H](COC(=O)NS(=O)(=O)[O-])N(O)C(=[NH2+])N3C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@@]23N1	ZINC000169398035	560044540	/nfs/dbraw/zinc/04/45/40/560044540.db2.gz	HUDHMIUZDXZZRC-AFCWFEKTSA-N	0	2	491.417	-5.099	1	0	endogenous,in-man	JAAFLN
[NH2+]=C1N[C@@H]2[C@H](COC(=O)NS(=O)(=O)[O-])N(O)C(=[NH2+])N3C[C@H](OS(=O)(=O)[O-])C(O)(O)[C@@]23N1	ZINC000197154596	560044333	/nfs/dbraw/zinc/04/43/33/560044333.db2.gz	HUDHMIUZDXZZRC-GNCACROUSA-N	0	2	491.417	-5.309	1	0	endogenous,in-man	JAAFLN