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@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21	ZINC000003830441	552418925	/nfs/dbraw/zinc/41/89/25/552418925.db2.gz	SRZNHPXWXCNNDU-RHBCBLIFSA-N	-2	0	575.632	-1.398	50	0	fda	KAAARL
CO[C@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21	ZINC000003830444	561683386	/nfs/dbraw/zinc/68/33/86/561683386.db2.gz	SRZNHPXWXCNNDU-BOBJKBKNSA-N	-2	0	575.632	-1.398	50	0		KAAARL
CO[C@@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21	ZINC000003831157	552419488	/nfs/dbraw/zinc/41/94/88/552419488.db2.gz	JWCSIUVGFCSJCK-LIUKBUMOSA-N	-2	0	520.480	-1.128	50	0	world	KAAARL
CO[C@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21	ZINC000003831159	552419426	/nfs/dbraw/zinc/41/94/26/552419426.db2.gz	JWCSIUVGFCSJCK-ZQBYOIRZSA-N	-2	0	520.480	-1.128	50	0	in-vitro	KAAARL
CO[C@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@H]21	ZINC000003831160	552419482	/nfs/dbraw/zinc/41/94/82/552419482.db2.gz	JWCSIUVGFCSJCK-CCMJGWDWSA-N	-2	0	520.480	-1.128	50	0	in-vitro	KAAARL
CO[C@@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21	ZINC000003977942	552424473	/nfs/dbraw/zinc/42/44/73/552424473.db2.gz	JWCSIUVGFCSJCK-UOXRKKOCSA-N	-2	0	520.480	-1.128	50	0	world	KAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]	ZINC000004099162	552436663	/nfs/dbraw/zinc/43/66/63/552436663.db2.gz	MRVYFOANPDTYBY-YORTWTKJSA-N	-8	0	500.072	-3.367	50	0	endogenous,in-man	KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000004228233	271108667	/nfs/dbraw/zinc/10/86/67/271108667.db2.gz	GACDQMDRPRGCTN-KQYNXXCUSA-N	-4	0	507.267	-1.919	50	0	endogenous,in-man	KAAARL
CO[C@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@@H]21	ZINC000004245603	552452612	/nfs/dbraw/zinc/45/26/12/552452612.db2.gz	JWCSIUVGFCSJCK-GCKAQTDUSA-N	-2	0	520.480	-1.128	50	0		KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004261765	574412266	/nfs/dbraw/zinc/41/22/66/574412266.db2.gz	ZKHQWZAMYRWXGA-KQYNXXCUSA-N	-4	0	507.182	-1.629	50	0	endogenous,world	KAAARL
O=P([O-])([O-])OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)([O-])[O-]	ZINC000008214655	422307594	/nfs/dbraw/zinc/30/75/94/422307594.db2.gz	IMQLKJBTEOYOSI-UHFFFAOYSA-N	-8	0	660.030	-3.133	50	0	endogenous,in-man	KAAARL
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1	ZINC000008214733	552984837	/nfs/dbraw/zinc/98/48/37/552984837.db2.gz	XJLXINKUBYWONI-NNYOXOHSSA-O	-3	0	744.417	-2.899	50	0	endogenous,in-man	KAAARL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1	ZINC000008215403	552984874	/nfs/dbraw/zinc/98/48/74/552984874.db2.gz	BOPGDPNILDQYTO-NNYOXOHSSA-N	-2	0	665.446	-2.686	50	0	endogenous,world	KAAARL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1	ZINC000008215411	552984872	/nfs/dbraw/zinc/98/48/72/552984872.db2.gz	ACFIXJIJDZMPPO-NNYOXOHSSA-N	-4	0	745.425	-2.569	50	0	in-vivo,metabolite	KAAARL
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000008215530	552984840	/nfs/dbraw/zinc/98/48/40/552984840.db2.gz	HAEJPQIATWHALX-KQYNXXCUSA-N	-4	0	508.166	-1.918	50	0	endogenous,in-man	KAAARL
O=C([O-])[C@H]1O[C@H](O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000008215691	574412773	/nfs/dbraw/zinc/41/27/73/574412773.db2.gz	HDYANYHVCAPMJV-LXQIFKJMSA-N	-3	0	580.285	-4.701	50	0	endogenous,in-man	KAAARL
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000008215755	552984815	/nfs/dbraw/zinc/98/48/15/552984815.db2.gz	HAAZLUGHYHWQIW-KVQBGUIXSA-N	-4	0	507.182	-1.307	50	0	endogenous,in-man	KAAARL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008216406	574412783	/nfs/dbraw/zinc/41/27/83/574412783.db2.gz	YSYKRGRSMLTJNL-URARBOGNSA-N	-2	0	564.330	-3.456	50	0	endogenous,in-man	KAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000008220535	552984989	/nfs/dbraw/zinc/98/49/89/552984989.db2.gz	PHBDHXOBFUBCJD-KQYNXXCUSA-N	-3	0	521.209	-2.225	50	0	in-vivo	KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])C[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000008295117	552985457	/nfs/dbraw/zinc/98/54/57/552985457.db2.gz	CAWZRIXWFRFUQB-IOSLPCCCSA-N	-4	0	505.210	-1.518	50	0	in-vivo	KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000008295124	552985466	/nfs/dbraw/zinc/98/54/66/552985466.db2.gz	UFZTZBNSLXELAL-IOSLPCCCSA-N	-3	0	505.210	-1.518	50	0	in-vivo	KAAARL
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000008551095	342631855	/nfs/dbraw/zinc/63/18/55/342631855.db2.gz	ZSLZBFCDCINBPY-ZSJPKINUSA-N	-4	0	809.578	-1.315	50	0	endogenous,in-man	KAAARL
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000008551100	574412849	/nfs/dbraw/zinc/41/28/49/574412849.db2.gz	LFTYTUAZOPRMMI-CFRASDGPSA-N	-2	0	607.355	-4.650	50	0	endogenous,in-man	KAAARL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)[O-]	ZINC000008551112	553077532	/nfs/dbraw/zinc/07/75/32/553077532.db2.gz	LTYOQGRJFJAKNA-DVVLENMVSA-N	-5	0	853.587	-1.861	50	0	endogenous,in-man	KAAARL
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000008551133	553077580	/nfs/dbraw/zinc/07/75/80/553077580.db2.gz	LFTYTUAZOPRMMI-FZRPSTAJSA-N	-2	0	607.355	-4.650	50	0	in-vitro	KAAARL
C[C@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000008551337	553077756	/nfs/dbraw/zinc/07/77/56/553077756.db2.gz	MZFOKIKEPGUZEN-AGCMQPJKSA-N	-5	0	867.614	-1.615	50	0	in-vivo	KAAARL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000008551963	553077778	/nfs/dbraw/zinc/07/77/78/553077778.db2.gz	NMLMACJWHPHKGR-NCOIDOBVSA-N	-4	0	790.307	-4.190	50	0	endogenous,investigational	KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000011524397	553339075	/nfs/dbraw/zinc/33/90/75/553339075.db2.gz	ZKHQWZAMYRWXGA-XJCFNFQFSA-N	-4	0	507.182	-1.629	50	0	in-vitro	KAAARL
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000011524400	553339052	/nfs/dbraw/zinc/33/90/52/553339052.db2.gz	ZKHQWZAMYRWXGA-DEGSGYPDSA-N	-4	0	507.182	-1.629	50	0		KAAARL
CO[C@]1(NC(=O)[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CO[C@H]21	ZINC000011616719	553339502	/nfs/dbraw/zinc/33/95/02/553339502.db2.gz	JWCSIUVGFCSJCK-FOPRYUNUSA-N	-2	0	520.480	-1.128	50	0		KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000011726744	553340949	/nfs/dbraw/zinc/34/09/49/553340949.db2.gz	ZKHQWZAMYRWXGA-UHTZMRCNSA-N	-4	0	507.182	-1.629	50	0	in-vitro	KAAARL
O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O	ZINC000012494830	574413010	/nfs/dbraw/zinc/41/30/10/574413010.db2.gz	CIPFCGZLFXVXBG-CNWJWELYSA-N	-8	0	500.072	-3.367	50	0	endogenous,in-vivo	KAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000014880896	553521088	/nfs/dbraw/zinc/52/10/88/553521088.db2.gz	PHBDHXOBFUBCJD-UHTZMRCNSA-N	-3	0	521.209	-2.225	50	0		KAAARL
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000016969372	553585562	/nfs/dbraw/zinc/58/55/62/553585562.db2.gz	HAEJPQIATWHALX-CMEPRQAFSA-N	-4	0	508.166	-1.506	50	0		KAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]	ZINC000026751316	1066228585	/nfs/dbraw/zinc/22/85/85/1066228585.db2.gz	CIPFCGZLFXVXBG-XGAVDMCNSA-N	-8	0	500.072	-3.367	50	0		KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000033902336	553975960	/nfs/dbraw/zinc/97/59/60/553975960.db2.gz	ZKHQWZAMYRWXGA-GAWUUDPSSA-N	-4	0	507.182	-1.629	50	0	in-vitro	KAAARL
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000034060135	553980675	/nfs/dbraw/zinc/98/06/75/553980675.db2.gz	HAEJPQIATWHALX-DEGSGYPDSA-N	-4	0	508.166	-1.918	50	0		KAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]	ZINC000034212508	553981165	/nfs/dbraw/zinc/98/11/65/553981165.db2.gz	MRVYFOANPDTYBY-XCMZKKERSA-N	-8	0	500.072	-3.367	50	0	in-vitro	KAAARL
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000035000844	554033624	/nfs/dbraw/zinc/03/36/24/554033624.db2.gz	HAEJPQIATWHALX-WDHZHIADSA-N	-4	0	508.166	-1.918	50	0	in-vitro	KAAARL
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000035000848	554033609	/nfs/dbraw/zinc/03/36/09/554033609.db2.gz	HAEJPQIATWHALX-HUEBKHCJSA-N	-4	0	508.166	-1.918	50	0	in-vitro	KAAARL
O=c1[nH]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000035077491	554034078	/nfs/dbraw/zinc/03/40/78/554034078.db2.gz	IOQIJUVWFDSKFZ-PXMDKTAGSA-N	-3	0	507.083	-1.272	50	0		KAAARL
O=c1[nH]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000035077495	554034168	/nfs/dbraw/zinc/03/41/68/554034168.db2.gz	IOQIJUVWFDSKFZ-HFXAWCPLSA-N	-3	0	507.083	-1.272	50	0		KAAARL
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1Br	ZINC000038149754	554270761	/nfs/dbraw/zinc/27/07/61/554270761.db2.gz	IWFHOSULCAJGRM-UAKXSSHOSA-N	-4	0	563.036	-1.738	50	0	in-vitro	KAAARL
Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000049766701	554325692	/nfs/dbraw/zinc/32/56/92/554325692.db2.gz	XKMLYUALXHKNFT-GIMIYPNGSA-N	-4	0	523.181	-1.923	50	0		KAAARL
NC(=O)C1=CN([C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1	ZINC000058541936	554364699	/nfs/dbraw/zinc/36/46/99/554364699.db2.gz	BOPGDPNILDQYTO-DQQFMEOOSA-N	-2	0	665.446	-2.686	50	0		KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4cnc5c4ncnc5N)O[C@@H]3CO[P@@](=O)([O-])O[C@H]2[C@H]1O	ZINC000058661162	554365365	/nfs/dbraw/zinc/36/53/65/554365365.db2.gz	PDXMFTWFFKBFIN-XPWFQUROSA-N	-2	0	658.418	-1.635	50	0	in-vitro	KAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000060094177	554502275	/nfs/dbraw/zinc/50/22/75/554502275.db2.gz	XKMLYUALXHKNFT-UUOKFMHZSA-N	-4	0	523.181	-1.923	50	0	endogenous,in-man	KAAARL
Cn1c[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2c1[C@H](O)N=C(N)N2	ZINC000060292323	554505512	/nfs/dbraw/zinc/50/55/12/554505512.db2.gz	SORSOSZUGBCFCV-YOHZANMFSA-O	-3	0	540.232	-2.994	50	0		KAAARL
Cn1c[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2c1[C@@H](O)N=C(N)N2	ZINC000060292328	554505538	/nfs/dbraw/zinc/50/55/38/554505538.db2.gz	SORSOSZUGBCFCV-HRNNJVHXSA-O	-3	0	540.232	-2.994	50	0		KAAARL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1	ZINC000060392738	554505565	/nfs/dbraw/zinc/50/55/65/554505565.db2.gz	BOPGDPNILDQYTO-KLKNQMSVSA-N	-2	0	665.446	-2.686	50	0	in-vitro,metabolite	KAAARL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4nc[nH]c5=O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1	ZINC000062592206	554507191	/nfs/dbraw/zinc/50/71/91/554507191.db2.gz	WXWNHSQIXJHVJY-KLKNQMSVSA-N	-2	0	666.430	-2.975	50	0		KAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000070463158	553594373	/nfs/dbraw/zinc/59/43/73/553594373.db2.gz	XKMLYUALXHKNFT-FTWQFJAYSA-N	-4	0	523.181	-2.336	50	0	in-vitro	KAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000070463159	553594452	/nfs/dbraw/zinc/59/44/52/553594452.db2.gz	XKMLYUALXHKNFT-GFRUICAKSA-N	-4	0	523.181	-2.336	50	0	in-vitro	KAAARL
O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000071789370	553639867	/nfs/dbraw/zinc/63/98/67/553639867.db2.gz	ZAWIXNGTTZTBKV-JMVOWJSSSA-N	-8	0	500.072	-3.367	50	0	endogenous,in-man	KAAARL
O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1O	ZINC000071792244	562720222	/nfs/dbraw/zinc/72/02/22/562720222.db2.gz	CIPFCGZLFXVXBG-XCMZKKERSA-N	-8	0	500.072	-3.367	50	0		KAAARL
O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1O	ZINC000072122874	1066229823	/nfs/dbraw/zinc/22/98/23/1066229823.db2.gz	CIPFCGZLFXVXBG-GTTIYYRPSA-N	-8	0	500.072	-3.367	50	0		KAAARL
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c5nc(N)[nH]c6=O)O[C@@H]4CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000072319544	553647322	/nfs/dbraw/zinc/64/73/22/553647322.db2.gz	PKFDLKSEZWEFGL-MHARETSRSA-N	-2	0	690.416	-3.048	50	0	in-vitro	KAAARL
O=S(=O)([O-])OC[C@H]1O[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-]	ZINC000077293103	553659916	/nfs/dbraw/zinc/65/99/16/553659916.db2.gz	RRZOMYHUSSAQTC-DVKNGEFBSA-N	-5	0	580.476	-4.086	50	0	in-vitro	KAAARL
O=S(=O)([O-])OC[C@H]1O[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-]	ZINC000077293105	553659946	/nfs/dbraw/zinc/65/99/46/553659946.db2.gz	RRZOMYHUSSAQTC-VFUOTHLCSA-N	-5	0	580.476	-4.086	50	0	in-vitro	KAAARL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000082050082	553673405	/nfs/dbraw/zinc/67/34/05/553673405.db2.gz	KDFXXNGTULMGMF-UUOKFMHZSA-N	-5	0	603.160	-2.219	50	0		KAAARL
O=P([O-])([O-])O[C@H]1[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000084247904	1066230686	/nfs/dbraw/zinc/23/06/86/1066230686.db2.gz	CIPFCGZLFXVXBG-XQVDCTMKSA-N	-8	0	500.072	-3.367	50	0		KAAARL
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000085480044	1066229073	/nfs/dbraw/zinc/22/90/73/1066229073.db2.gz	ZSLZBFCDCINBPY-QZMAFHSYSA-N	-4	0	809.578	-1.315	50	0		KAAARL
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@@H]4O[P@](=O)([O-])O[C@H]34)[C@@H](O)[C@H]2O)c1	ZINC000085534368	553682736	/nfs/dbraw/zinc/68/27/36/553682736.db2.gz	FYSCLQKJEHBMFH-NNYOXOHSSA-O	-2	0	726.402	-1.853	50	0		KAAARL
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1	ZINC000085563138	553684232	/nfs/dbraw/zinc/68/42/32/553684232.db2.gz	HRJGRSFNJUHUBY-NNYOXOHSSA-O	-3	0	744.417	-2.899	50	0		KAAARL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1	ZINC000085574905	553684392	/nfs/dbraw/zinc/68/43/92/553684392.db2.gz	ACFIXJIJDZMPPO-KLKNQMSVSA-N	-4	0	745.425	-2.569	50	0		KAAARL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@@H](OP(=O)([O-])[O-])[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1	ZINC000085574913	553684386	/nfs/dbraw/zinc/68/43/86/553684386.db2.gz	ACFIXJIJDZMPPO-YKHMDQMUSA-N	-4	0	745.425	-2.569	50	0		KAAARL
[NH3+]CCCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)C[NH3+])C(=O)Nc1ccc2ccccc2c1	ZINC000085589584	553684437	/nfs/dbraw/zinc/68/44/37/553684437.db2.gz	QLLWULMEPVZWTP-LSBAASHUSA-N	-2	0	788.768	-2.811	50	0		KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]2O[C@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	ZINC000085591448	553684835	/nfs/dbraw/zinc/68/48/35/553684835.db2.gz	QCICUPZZLIQAPA-XMLSZEKXSA-N	-3	0	756.412	-2.563	50	0		KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]2O[C@H]([n+]3cccc(C(=O)[O-])c3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000095543597	553703028	/nfs/dbraw/zinc/70/30/28/553703028.db2.gz	QOTXBMGJKFVZRD-CYMISQMKSA-O	-4	0	745.401	-2.300	50	0		KAAARL
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c5ncnc6N)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000095626233	553706213	/nfs/dbraw/zinc/70/62/13/553706213.db2.gz	RFCBNSCSPXMEBK-INFSMZHSSA-N	-2	0	674.417	-1.929	50	0	in-vitro	KAAARL
O=C([O-])[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]2COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000095661325	553706699	/nfs/dbraw/zinc/70/66/99/553706699.db2.gz	OHJKXVLJWUPWQG-PNRHKHKDSA-N	-4	0	595.488	-6.251	50	0	in-vitro	KAAARL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)[O-]	ZINC000096014520	574417146	/nfs/dbraw/zinc/41/71/46/574417146.db2.gz	CABVTRNMFUVUDM-GOFHYJBOSA-N	-5	0	911.667	-1.720	50	0	endogenous,in-man	KAAARL
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000096014521	553716352	/nfs/dbraw/zinc/71/63/52/553716352.db2.gz	OJFDKHTZOUZBOS-CITAKDKDSA-N	-4	0	851.615	-1.356	50	0	endogenous,in-man	KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	ZINC000096014967	553716318	/nfs/dbraw/zinc/71/63/18/553716318.db2.gz	YOAHKNVSNCMZGQ-XPWFQUROSA-N	-4	0	836.391	-2.446	50	0	endogenous,investigational	KAAARL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	ZINC000096085195	574417183	/nfs/dbraw/zinc/41/71/83/574417183.db2.gz	OIMACDRJUANHTJ-XPWFQUROSA-N	-5	0	916.370	-2.329	50	0	endogenous,in-man	KAAARL
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c5ncnc6N)O[C@@H]4CO[P@](=O)([O-])O[C@@H]2[C@@H]3O)c(=O)[nH]1	ZINC000096095421	553723822	/nfs/dbraw/zinc/72/38/22/553723822.db2.gz	XRILCFTWUCUKJR-INFSMZHSSA-N	-2	0	674.417	-2.342	50	0	in-vitro	KAAARL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)[O-])C(C)C	ZINC000097950305	553803681	/nfs/dbraw/zinc/80/36/81/553803681.db2.gz	DAOMBBSDYYRHPX-ORGXJRBJSA-N	-3	0	638.587	-1.037	50	0	in-vitro	KAAARL
O=C([O-])CCCNC(=O)CN1CCOCCOCCN(CC(=O)NCCCC(=O)[O-])CCOCCOCC1	ZINC000097983079	554007389	/nfs/dbraw/zinc/00/73/89/554007389.db2.gz	BWWXMMXADZKNCP-UHFFFAOYSA-N	-2	0	548.634	-1.368	50	0		KAAARL
O=P([O-])([O-])O[C@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]	ZINC000100016189	554181607	/nfs/dbraw/zinc/18/16/07/554181607.db2.gz	CTPQAXVNYGZUAJ-PTQMNWPWSA-N	-8	0	580.051	-3.250	50	0	in-vitro	KAAARL
O=P([O-])([O-])O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]	ZINC000100016209	554181619	/nfs/dbraw/zinc/18/16/19/554181619.db2.gz	CTPQAXVNYGZUAJ-XCMZKKERSA-N	-8	0	580.051	-3.250	50	0	in-vitro	KAAARL
O=P([O-])([O-])O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-]	ZINC000100016213	554181578	/nfs/dbraw/zinc/18/15/78/554181578.db2.gz	CTPQAXVNYGZUAJ-UOTPTPDRSA-N	-8	0	580.051	-3.250	50	0	in-vitro	KAAARL
[NH3+]CCCc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000100034540	554187702	/nfs/dbraw/zinc/18/77/02/554187702.db2.gz	CTDNMWQIQIIADL-IVZWLZJFSA-N	-3	0	525.237	-1.580	50	0		KAAARL
O=P([O-])([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1OP(=O)([O-])[O-]	ZINC000100072624	554202381	/nfs/dbraw/zinc/20/23/81/554202381.db2.gz	CTPQAXVNYGZUAJ-QWBQGLJISA-N	-8	0	580.051	-3.250	50	0	in-vitro	KAAARL
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC000100100350	554219974	/nfs/dbraw/zinc/21/99/74/554219974.db2.gz	DTWRZKVCIQYYNB-BVQOOYIMSA-N	-3	0	539.446	-4.353	50	0		KAAARL
CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H]1O	ZINC000100100351	554219878	/nfs/dbraw/zinc/21/98/78/554219878.db2.gz	DTWRZKVCIQYYNB-UCFDOFRFSA-N	-3	0	539.446	-4.353	50	0		KAAARL
C[C@@H]1O[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]2O[C@H](n3cnc4c3nc(N)[nH]c4=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000100351718	554331077	/nfs/dbraw/zinc/33/10/77/554331077.db2.gz	LQEBEXMHBLQMDB-JGVZMCSGSA-N	-2	0	589.344	-3.601	50	0		KAAARL
O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)(O)O	ZINC000100619563	554434379	/nfs/dbraw/zinc/43/43/79/554434379.db2.gz	CTPQAXVNYGZUAJ-CNWJWELYSA-N	-8	0	580.051	-3.250	50	0		KAAARL
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