smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OS(=O)(=O)[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000004096147	560193809	/nfs/dbraw/zinc/19/38/09/560193809.db2.gz	SGNZKKOMSOPYFR-KQYNXXCUSA-N	-4	0	507.267	-1.919	10	0	in-vitro	KAAERL
O=C([O-])[C@H]1O[C@H](O[C@@H]2[C@@H](NS(=O)(=O)[O-])[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000004096497	560194175	/nfs/dbraw/zinc/19/41/75/560194175.db2.gz	CRPMVGCTWVCEFA-WGCUETIUSA-N	-3	0	515.424	-6.078	10	0	in-vitro	KAAERL
O=C([O-])[C@H]1O[C@@H](O[C@@H]2[C@@H](NS(=O)(=O)[O-])[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000004096498	560194223	/nfs/dbraw/zinc/19/42/23/560194223.db2.gz	CRPMVGCTWVCEFA-ORQOFBDUSA-N	-3	0	515.424	-6.078	10	0	in-vitro	KAAERL
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1COP(=O)([O-])[O-]	ZINC000004097318	560194580	/nfs/dbraw/zinc/19/45/80/560194580.db2.gz	RCAQZKLXYOXGDM-YXDKPKCJSA-N	-2	0	551.453	-1.286	10	0	in-vitro	KAAERL
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1	ZINC000004097463	561693779	/nfs/dbraw/zinc/69/37/79/561693779.db2.gz	VAAUVRVFOQPIGI-RFAUZJTJSA-N	-2	0	554.592	-1.611	10	0		KAAERL
COCC(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CSCC(=O)N2C[C@@H](NC(=O)CSC)C[C@H]2C(=O)[O-])C1	ZINC000004221488	291612900	/nfs/dbraw/zinc/61/29/00/291612900.db2.gz	LGYYPQAKCLBLDP-XUXIUFHCSA-N	-2	0	534.613	-1.930	10	0	biogenic	KAAERL
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	ZINC000008195631	561705119	/nfs/dbraw/zinc/70/51/19/561705119.db2.gz	ACFIXJIJDZMPPO-WEVCFHMTSA-N	-4	0	745.425	-2.569	10	0		KAAERL
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)CCCC(=O)[O-]	ZINC000008216095	574412790	/nfs/dbraw/zinc/41/27/90/574412790.db2.gz	SYKWLIJQEHRDNH-JVSBWVTMSA-N	-5	0	881.641	-1.080	10	0	endogenous,in-man	KAAERL
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	ZINC000008216147	560207099	/nfs/dbraw/zinc/20/70/99/560207099.db2.gz	HDYANYHVCAPMJV-LFIQJOKESA-N	-3	0	580.285	-4.701	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008216214	560207121	/nfs/dbraw/zinc/20/71/21/560207121.db2.gz	PSXWNITXWWECNY-LPVGZGSHSA-N	-2	0	546.315	-2.220	10	0	in-vitro	KAAERL
C[C@H](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-]	ZINC000008216371	574412797	/nfs/dbraw/zinc/41/27/97/574412797.db2.gz	VIWKEBOLLIEAIL-IBNUZSNCSA-N	-4	0	839.604	-1.955	10	0	endogenous,in-man	KAAERL
C[C@H]1O[C@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O	ZINC000008217012	560207127	/nfs/dbraw/zinc/20/71/27/560207127.db2.gz	PUBYMNIINUUJLL-JPHISPRKSA-N	-2	0	547.303	-3.269	10	0	in-vitro	KAAERL
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)C1=O	ZINC000008217042	571691876	/nfs/dbraw/zinc/69/18/76/571691876.db2.gz	PNHLMHWWFOPQLK-BKUUWRAGSA-N	-2	0	587.328	-3.393	10	0	endogenous,in-man	KAAERL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000008217309	560207151	/nfs/dbraw/zinc/20/71/51/560207151.db2.gz	SYVORCSTSYHSPN-UXAZDEAISA-N	-2	0	536.276	-4.153	10	0	in-vitro	KAAERL
C[C@H]1O[C@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)C[C@H]1O	ZINC000008217381	560207171	/nfs/dbraw/zinc/20/71/71/560207171.db2.gz	JHEDABDMLBOYRG-YGBYUOMUSA-N	-2	0	533.320	-2.448	10	0	in-vitro	KAAERL
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	ZINC000008217552	571691952	/nfs/dbraw/zinc/69/19/52/571691952.db2.gz	YSYKRGRSMLTJNL-OAOVJFGZSA-N	-2	0	564.330	-3.456	10	0	endogenous,in-man	KAAERL
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	ZINC000008217675	574412785	/nfs/dbraw/zinc/41/27/85/574412785.db2.gz	HDYANYHVCAPMJV-NTWGTYGRSA-N	-3	0	580.285	-4.701	10	0	endogenous,in-man	KAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H](O)C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000008217789	560207154	/nfs/dbraw/zinc/20/71/54/560207154.db2.gz	APVQTUURIRQYIT-MACXSXHHSA-N	-3	0	515.265	-2.276	10	0	in-vitro	KAAERL
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	ZINC000008218000	560207177	/nfs/dbraw/zinc/20/71/77/560207177.db2.gz	LQEBEXMHBLQMDB-UUZHTGJLSA-N	-2	0	589.344	-3.601	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008218080	560207322	/nfs/dbraw/zinc/20/73/22/560207322.db2.gz	WNUWWHMCMPDGLG-HRSYOOLJSA-N	-3	0	578.313	-3.364	10	0	in-vitro	KAAERL
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	ZINC000008218184	574412786	/nfs/dbraw/zinc/41/27/86/574412786.db2.gz	LQEBEXMHBLQMDB-GDJBGNAASA-N	-2	0	589.344	-3.601	10	0	endogenous,in-man	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008218444	571691828	/nfs/dbraw/zinc/69/18/28/571691828.db2.gz	ZOSQFDVXNQFKBY-CGAXJHMRSA-N	-2	0	548.331	-2.428	10	0	endogenous,in-man	KAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H](OP(=O)([O-])[O-])C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000008218801	560207267	/nfs/dbraw/zinc/20/72/67/560207267.db2.gz	FNEVPPRBJBZTAF-ACWDMSJGSA-N	-5	0	595.244	-2.159	10	0	in-vitro	KAAERL
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[C@H]1O	ZINC000008219759	560207429	/nfs/dbraw/zinc/20/74/29/560207429.db2.gz	GRUFZTGABLSDFG-PHMHICHTSA-N	-2	0	573.345	-2.572	10	0	in-vitro	KAAERL
Nc1nc(=O)c(N)c(N[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[nH]1	ZINC000008220075	571691929	/nfs/dbraw/zinc/69/19/29/571691929.db2.gz	CRXOALRUOMUPMC-UMMCILCDSA-N	-4	0	513.186	-2.452	10	0	endogenous,in-man	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008220146	560207439	/nfs/dbraw/zinc/20/74/39/560207439.db2.gz	WNUWWHMCMPDGLG-LHBOOPKSSA-N	-3	0	578.313	-3.364	10	0	in-vitro	KAAERL
CC(=O)N[C@@H]1[C@@H](C)O[C@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)[C@H](O)[C@H]1O	ZINC000008220154	560207457	/nfs/dbraw/zinc/20/74/57/560207457.db2.gz	YHXQWYBLXUELDA-XGEGERJZSA-N	-2	0	589.384	-2.285	10	0	in-vitro	KAAERL
Nc1nc(=O)c(N)c(NCC(=O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[nH]1	ZINC000008220288	574412811	/nfs/dbraw/zinc/41/28/11/574412811.db2.gz	ZJYBJXKSWQPKFW-XINAWCOVSA-N	-4	0	513.186	-3.020	10	0	endogenous,in-man	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](C)[C@@H](O)C(=O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008220578	560207671	/nfs/dbraw/zinc/20/76/71/560207671.db2.gz	GTUIYEAZCHHLMA-BGLXAFIRSA-N	-2	0	546.315	-2.220	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](C)CC(=O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008220590	560207623	/nfs/dbraw/zinc/20/76/23/560207623.db2.gz	RZMOCWAVIGQAOB-DIRLFQLBSA-N	-2	0	530.316	-1.191	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@@H]3C[C@@H](O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008220623	560207647	/nfs/dbraw/zinc/20/76/47/560207647.db2.gz	AONILRCSLAIOQE-LSUSWQKBSA-N	-2	0	530.316	-1.191	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008220656	560207598	/nfs/dbraw/zinc/20/75/98/560207598.db2.gz	WILFWCJMOXHLEQ-ORWDRJNOSA-N	-2	0	546.359	-1.009	10	0	in-vitro	KAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C(=O)[C@H]1O	ZINC000008220747	560207605	/nfs/dbraw/zinc/20/76/05/560207605.db2.gz	DWVQEFBZTUVQKH-XMRAEQSQSA-N	-4	0	505.166	-1.421	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008220774	560207576	/nfs/dbraw/zinc/20/75/76/560207576.db2.gz	ZOSQFDVXNQFKBY-FQLHZTMTSA-N	-2	0	548.331	-2.428	10	0	in-vitro	KAAERL
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-]	ZINC000008295089	552985454	/nfs/dbraw/zinc/98/54/54/552985454.db2.gz	QOTXBMGJKFVZRD-HISDBWNOSA-O	-4	0	745.401	-2.300	10	0	in-vitro	KAAERL
C[C@](O)(CO)[C@H](O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	ZINC000008419042	561705499	/nfs/dbraw/zinc/70/54/99/561705499.db2.gz	YFAUKWZNPVBCFF-XHIBXCGHSA-N	-2	0	521.309	-3.201	10	0	in-vivo,metabolite	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3OC(C)(C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008419135	560208853	/nfs/dbraw/zinc/20/88/53/560208853.db2.gz	BZFIQNRMGGOSLJ-XGBCXMNYSA-N	-2	0	560.342	-1.830	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008436890	560208910	/nfs/dbraw/zinc/20/89/10/560208910.db2.gz	ZOSQFDVXNQFKBY-BVSJMFFESA-N	-2	0	548.331	-2.428	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@@H]3C[C@H](O)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008436902	560209005	/nfs/dbraw/zinc/20/90/05/560209005.db2.gz	GLUZBIYLBPDBPE-LITXJTQSSA-N	-2	0	532.332	-1.399	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008436912	560208968	/nfs/dbraw/zinc/20/89/68/560208968.db2.gz	GLUZBIYLBPDBPE-XPGNYHPSSA-N	-2	0	532.332	-1.399	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008436923	560209008	/nfs/dbraw/zinc/20/90/08/560209008.db2.gz	PSXWNITXWWECNY-MCPUFDOLSA-N	-2	0	546.315	-2.220	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@@H]3C[C@H](O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008436930	560208986	/nfs/dbraw/zinc/20/89/86/560208986.db2.gz	AONILRCSLAIOQE-DVWMECQTSA-N	-2	0	530.316	-1.191	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@@H]3C[C@H](O)C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008436932	560208985	/nfs/dbraw/zinc/20/89/85/560208985.db2.gz	AONILRCSLAIOQE-KISRQWFGSA-N	-2	0	530.316	-1.191	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@@H]3CC(=O)[C@@H](O)[C@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008436945	560208971	/nfs/dbraw/zinc/20/89/71/560208971.db2.gz	CZNNQWMLAHSKRA-NVAFIHLTSA-N	-2	0	530.316	-1.191	10	0	in-vitro	KAAERL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)C(=O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000008437048	560209004	/nfs/dbraw/zinc/20/90/04/560209004.db2.gz	VRDZHCNPFRUVRQ-SZNRHJFNSA-N	-2	0	564.286	-4.586	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008437227	560209130	/nfs/dbraw/zinc/20/91/30/560209130.db2.gz	DVDRTBMEUQUIJJ-FNTRQBMGSA-N	-2	0	562.358	-2.038	10	0	in-vitro	KAAERL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000008551129	574412846	/nfs/dbraw/zinc/41/28/46/574412846.db2.gz	DQQDLYVHOTZLOR-OCIMBMBZSA-N	-2	0	536.276	-4.155	10	0	endogenous,in-man	KAAERL
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	ZINC000008551145	574412891	/nfs/dbraw/zinc/41/28/91/574412891.db2.gz	LQEBEXMHBLQMDB-JGQUBWHWSA-N	-2	0	589.344	-3.601	10	0	endogenous,in-man	KAAERL
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)CCCC(=O)[O-]	ZINC000008551192	574412885	/nfs/dbraw/zinc/41/28/85/574412885.db2.gz	SYKWLIJQEHRDNH-CKRMAKSASA-N	-5	0	881.641	-1.080	10	0	endogenous,in-man	KAAERL
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	ZINC000008551198	574412876	/nfs/dbraw/zinc/41/28/76/574412876.db2.gz	HDYANYHVCAPMJV-GXNRKQDOSA-N	-3	0	580.285	-4.701	10	0	endogenous,in-man	KAAERL
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-]	ZINC000008551219	574412877	/nfs/dbraw/zinc/41/28/77/574412877.db2.gz	MZFOKIKEPGUZEN-IBNUZSNCSA-N	-5	0	867.614	-1.615	10	0	endogenous,in-man	KAAERL
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	ZINC000008551237	574048805	/nfs/dbraw/zinc/04/88/05/574048805.db2.gz	SXMOKYXNAPLNCW-GORZOVPNSA-N	-4	0	795.551	-1.672	10	0	endogenous,in-vitro	KAAERL
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	ZINC000008551245	560209176	/nfs/dbraw/zinc/20/91/76/560209176.db2.gz	YSYKRGRSMLTJNL-JSDFYWKGSA-N	-2	0	564.330	-3.456	10	0	endogenous,in-vitro	KAAERL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000008551272	571692517	/nfs/dbraw/zinc/69/25/17/571692517.db2.gz	DQQDLYVHOTZLOR-IAZOVDBXSA-N	-2	0	536.276	-4.155	10	0	endogenous,in-man	KAAERL
C[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	ZINC000008551429	574412884	/nfs/dbraw/zinc/41/28/84/574412884.db2.gz	DRDCJEIZVLVWNC-SLBWPEPYSA-N	-2	0	550.303	-3.766	10	0	endogenous,in-man	KAAERL
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[NH3+]	ZINC000008551445	574412872	/nfs/dbraw/zinc/41/28/72/574412872.db2.gz	RUWSXZUPLIXLGD-IEXPHMLFSA-N	-3	0	838.620	-1.987	10	0	endogenous,in-man	KAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H](O)C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000008551462	560209169	/nfs/dbraw/zinc/20/91/69/560209169.db2.gz	APVQTUURIRQYIT-VQPBACBFSA-N	-3	0	515.265	-2.276	10	0	in-vitro	KAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000008551576	561705687	/nfs/dbraw/zinc/70/56/87/561705687.db2.gz	WWMWAMFHUSTZTA-KQYNXXCUSA-N	-5	0	587.161	-1.512	10	0	endogenous,in-vitro	KAAERL
C[C@@H](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-]	ZINC000008551587	574412910	/nfs/dbraw/zinc/41/29/10/574412910.db2.gz	QHHKKMYHDBRONY-WZZMXTMRSA-N	-4	0	853.631	-1.564	10	0	endogenous,in-man	KAAERL
C[C@H]1O[C@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)C[C@@H]1O	ZINC000008551591	560209406	/nfs/dbraw/zinc/20/94/06/560209406.db2.gz	JHEDABDMLBOYRG-VZRUIPTFSA-N	-2	0	533.320	-2.448	10	0	in-vitro	KAAERL
C[C@H]1O[C@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[C@@H](O)C[C@@H]1O	ZINC000008551595	560209372	/nfs/dbraw/zinc/20/93/72/560209372.db2.gz	JHEDABDMLBOYRG-LLWSESFUSA-N	-2	0	533.320	-2.448	10	0	in-vitro	KAAERL
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000008551599	560209311	/nfs/dbraw/zinc/20/93/11/560209311.db2.gz	CNCKBPIZHHRXIO-KQYNXXCUSA-N	-5	0	588.145	-1.801	10	0	in-vitro	KAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H](OP(=O)([O-])[O-])C(=O)[O-])[C@@H](O)[C@H]1O	ZINC000008551610	560209422	/nfs/dbraw/zinc/20/94/22/560209422.db2.gz	FNEVPPRBJBZTAF-VQPBACBFSA-N	-5	0	595.244	-2.159	10	0	in-vitro	KAAERL
C[C@H]([NH3+])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-]	ZINC000008551748	574412912	/nfs/dbraw/zinc/41/29/12/574412912.db2.gz	CCSDHAPTHIKZLY-VKBDFPRVSA-N	-3	0	852.647	-1.598	10	0	endogenous,in-man	KAAERL
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)C1=O	ZINC000008551772	574412913	/nfs/dbraw/zinc/41/29/13/574412913.db2.gz	PNHLMHWWFOPQLK-ZQXLIXSRSA-N	-2	0	587.328	-3.393	10	0	endogenous,in-man	KAAERL
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)CCO	ZINC000008551904	574412908	/nfs/dbraw/zinc/41/29/08/574412908.db2.gz	BERBFZCUSMQABM-IEXPHMLFSA-N	-4	0	839.604	-1.953	10	0	endogenous,in-man	KAAERL
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	ZINC000008681727	561707201	/nfs/dbraw/zinc/70/72/01/561707201.db2.gz	ACFIXJIJDZMPPO-ZRXUHGCVSA-N	-4	0	745.425	-2.569	10	0		KAAERL
O=C([O-])[C@@H]1O[C@@H](O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@H](CO)[C@H]2O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000013537258	553469520	/nfs/dbraw/zinc/46/95/20/553469520.db2.gz	FAMLQSCGIQGDPV-KNVKOCHKSA-N	-3	0	500.409	-4.969	10	0	in-vitro	KAAERL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[nH]1	ZINC000013540485	553469680	/nfs/dbraw/zinc/46/96/80/553469680.db2.gz	KHYOUGAATNYCAZ-XVFCMESISA-N	-4	0	500.208	-1.132	10	0	in-vitro,metabolite	KAAERL
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	ZINC000014881082	561740085	/nfs/dbraw/zinc/74/00/85/561740085.db2.gz	XKMLYUALXHKNFT-FJFJXFQQSA-N	-4	0	523.181	-2.336	10	0	in-vitro	KAAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000018206939	571740511	/nfs/dbraw/zinc/74/05/11/571740511.db2.gz	PSXWNITXWWECNY-UCBTUHGZSA-N	-2	0	546.315	-2.220	10	0	endogenous,in-man	KAAERL
O=C([O-])CN(CC[N@H+](CCN(CC(=O)[O-])CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)[O-])CC(=O)[O-]	ZINC000022061935	553725123	/nfs/dbraw/zinc/72/51/23/553725123.db2.gz	RWDIQDVCYXIARI-UHFFFAOYSA-N	-3	0	515.476	-3.728	10	0	in-vitro	KAAERL
O=C([O-])CN1CCN(CC(=O)[O-])CC[N@H+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1	ZINC000026819064	561820752	/nfs/dbraw/zinc/82/07/52/561820752.db2.gz	HKFKNKJQPIZCIO-UHFFFAOYSA-N	-3	0	505.525	-3.067	10	0		KAAERL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000028869420	553844012	/nfs/dbraw/zinc/84/40/12/553844012.db2.gz	MBZXDXZGPJKBRJ-WOYTXXSLSA-N	-2	0	646.655	-4.234	10	0	in-vivo	KAAERL
O=c1[nH]c2c(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	ZINC000030320840	571742077	/nfs/dbraw/zinc/74/20/77/571742077.db2.gz	CAEFEWVYEZABLA-UUOKFMHZSA-N	-4	0	524.165	-2.212	10	0	endogenous,in-man	KAAERL
CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000031706227	553861807	/nfs/dbraw/zinc/86/18/07/553861807.db2.gz	JFNVQUAQEBTIEB-KKUMJFAQSA-N	-2	0	564.595	-1.864	10	0		KAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(OP(=O)([O-])[O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000036471996	562060849	/nfs/dbraw/zinc/06/08/49/562060849.db2.gz	JYNBAMLJXRQZKA-KQYNXXCUSA-N	-4	0	507.182	-1.629	10	0		KAAERL
O=C(Cn1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1=O)c1ccccc1	ZINC000038149756	554270843	/nfs/dbraw/zinc/27/08/43/554270843.db2.gz	SEUHNFHNNANEAJ-DTZQCDIJSA-N	-3	0	522.296	-1.262	10	0	in-vitro	KAAERL
O=c1ccn([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]1	ZINC000043553012	562649710	/nfs/dbraw/zinc/64/97/10/562649710.db2.gz	AOQZFKXRCMSXKA-SEKGBAOZSA-N	-2	0	550.303	-3.765	10	0		KAAERL
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-]	ZINC000044323543	554301836	/nfs/dbraw/zinc/30/18/36/554301836.db2.gz	RRZOMYHUSSAQTC-PQMKYFCFSA-N	-5	0	580.476	-4.086	10	0	in-vitro	KAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000044460250	562657916	/nfs/dbraw/zinc/65/79/16/562657916.db2.gz	ICNHOLCERMYLRZ-KEOHHSTQSA-N	-4	0	639.297	-3.166	10	0	in-vitro	KAAERL
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1I	ZINC000049746575	554324978	/nfs/dbraw/zinc/32/49/78/554324978.db2.gz	TTYCBCDSPQHLDE-UAKXSSHOSA-N	-3	0	530.057	-2.013	10	0	in-vitro	KAAERL
NC(=O)c1csc([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)n1	ZINC000049767039	562677350	/nfs/dbraw/zinc/67/73/50/562677350.db2.gz	INQLNSVYIFCUML-QZTLEVGFSA-N	-2	0	669.459	-2.304	10	0	in-vivo	KAAERL
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	ZINC000049808675	562686721	/nfs/dbraw/zinc/68/67/21/562686721.db2.gz	BOPGDPNILDQYTO-WEVCFHMTSA-N	-2	0	665.446	-2.686	10	0		KAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]2O)[C@H]1OP(=O)([O-])[O-]	ZINC000049937589	562694944	/nfs/dbraw/zinc/69/49/44/562694944.db2.gz	RENVITLQVBEFDT-MZQFDOALSA-N	-6	0	669.323	-3.805	10	0	in-vivo	KAAERL
O=C([O-])C1=N[C@H](C(=O)[O-])CC(/C=C/N2c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])=C1	ZINC000059206516	193891248	/nfs/dbraw/zinc/89/12/48/193891248.db2.gz	CTMLKIKAUFEMLE-FTNGGYTGSA-N	-3	0	550.473	-1.791	10	0		KAAERL
CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]	ZINC000059977376	554484951	/nfs/dbraw/zinc/48/49/51/554484951.db2.gz	ASVZROPDGUUDHJ-ZFYZTMLRSA-N	-4	0	514.439	-3.259	10	0	in-vitro	KAAERL
CN1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000062238222	574048843	/nfs/dbraw/zinc/04/88/43/574048843.db2.gz	HVRNKDVLFAVCJF-VJANTYMQSA-N	-4	0	717.693	-1.559	10	0	endogenous,in-vitro	KAAERL
CSCC[C@H](NC=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000068077856	554538567	/nfs/dbraw/zinc/53/85/67/554538567.db2.gz	WFZPJYYCTSHDJI-ATIWLJMLSA-N	-3	0	694.786	-2.691	10	0	investigational	KAAERL
CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2[C@@H]1SC=C(CSc1nnnn1C)[C@H]2C(=O)[O-]	ZINC000072130585	553642091	/nfs/dbraw/zinc/64/20/91/553642091.db2.gz	DBSPFHNCVUTGLP-WGSLRUDCSA-N	-2	0	575.632	-1.399	10	0	in-vitro	KAAERL
CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2[C@@H]1SC=C(CSc1nnnn1C)[C@@H]2C(=O)[O-]	ZINC000072130586	553642033	/nfs/dbraw/zinc/64/20/33/553642033.db2.gz	DBSPFHNCVUTGLP-VFILSQKESA-N	-2	0	575.632	-1.399	10	0	in-vitro	KAAERL
[NH3+][C@H](CCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000072131368	553642772	/nfs/dbraw/zinc/64/27/72/553642772.db2.gz	YPZRWBKMTBYPTK-IWDIQUIJSA-N	-2	0	612.640	-3.877	10	0		KAAERL
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC000077270349	553655798	/nfs/dbraw/zinc/65/57/98/553655798.db2.gz	UJOAXSJVYJPWAV-RCBHQUQDSA-N	-2	0	543.478	-5.599	10	0	in-vitro	KAAERL
CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	ZINC000077270353	553655775	/nfs/dbraw/zinc/65/57/75/553655775.db2.gz	UJOAXSJVYJPWAV-LODBTCKLSA-N	-2	0	543.478	-5.599	10	0	in-vitro	KAAERL
[NH3+][C@@H](CCC(=O)N[C@@H](CSCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000077292321	553659353	/nfs/dbraw/zinc/65/93/53/553659353.db2.gz	QBLFRDYFTLRVBW-XUXIUFHCSA-N	-2	0	640.694	-3.792	10	0	in-vitro	KAAERL
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-]	ZINC000077301827	553661364	/nfs/dbraw/zinc/66/13/64/553661364.db2.gz	RRZOMYHUSSAQTC-RWOPYEJCSA-N	-5	0	580.476	-4.086	10	0	in-vitro	KAAERL
CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-]	ZINC000077303083	553661954	/nfs/dbraw/zinc/66/19/54/553661954.db2.gz	ASVZROPDGUUDHJ-VEIUFWFVSA-N	-4	0	514.439	-3.259	10	0	in-vitro	KAAERL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1	ZINC000084394898	562742936	/nfs/dbraw/zinc/74/29/36/562742936.db2.gz	SBFRVUOTZGQNGW-FHWLQOOXSA-N	-4	0	712.677	-1.032	10	0		KAAERL
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	ZINC000085428395	562753131	/nfs/dbraw/zinc/75/31/31/562753131.db2.gz	ACFIXJIJDZMPPO-GUKBWVDBSA-N	-4	0	745.425	-2.569	10	0		KAAERL
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	ZINC000085428399	562753112	/nfs/dbraw/zinc/75/31/12/562753112.db2.gz	ACFIXJIJDZMPPO-NDOGXIPWSA-N	-4	0	745.425	-2.569	10	0		KAAERL
NC(=S)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	ZINC000085432419	562753115	/nfs/dbraw/zinc/75/31/15/562753115.db2.gz	OJNFDOAQUXJWED-NNYOXOHSSA-O	-3	0	760.485	-2.364	10	0	in-vivo	KAAERL
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)N2	ZINC000085544839	574048946	/nfs/dbraw/zinc/04/89/46/574048946.db2.gz	RXWVHRYZTWZATH-XSLAGTTESA-N	-4	0	703.666	-1.583	10	0	endogenous,in-vitro	KAAERL
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](OP(=O)([O-])[O-])[C@H]1O[P@@](=O)(O)OP(=O)(O)O	ZINC000085552707	562753250	/nfs/dbraw/zinc/75/32/50/562753250.db2.gz	UPHPWXPNZIOZJL-KXXVROSKSA-N	-8	0	740.009	-3.016	10	0	endogenous,in-vitro	KAAERL
CC(=O)N[C@H]1[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)O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000085589531	574416697	/nfs/dbraw/zinc/41/66/97/574416697.db2.gz	LFTYTUAZOPRMMI-QMTJDPSJSA-N	-2	0	607.355	-4.650	10	0	endogenous,in-man	KAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H]3O[P@](=O)([O-])O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O	ZINC000087515459	574416968	/nfs/dbraw/zinc/41/69/68/574416968.db2.gz	NPSPRYXPOGPCPM-KEOHHSTQSA-N	-3	0	621.282	-2.120	10	0	endogenous,in-vitro	KAAERL
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2	ZINC000095099885	574048980	/nfs/dbraw/zinc/04/89/80/574048980.db2.gz	YPZRHBJKEMOYQH-UYBVJOGSSA-N	-2	0	787.573	-1.338	10	0	endogenous,in-vitro	KAAERL
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])[C@@H](C)O	ZINC000095535626	553702722	/nfs/dbraw/zinc/70/27/22/553702722.db2.gz	AXTKTZHLZLOIIO-HYBSWODSSA-N	-2	0	502.521	-2.089	10	0		KAAERL
NC(=O)C1=C(C(=O)c2ccncc2)C=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)C1	ZINC000095538517	562754833	/nfs/dbraw/zinc/75/48/33/562754833.db2.gz	GZPCDCKLGMEXOS-BGARNJTLSA-N	-2	0	770.542	-2.182	10	0	in-vitro	KAAERL
NC(=O)C1=C(C(=O)c2ccncc2)C=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)C1	ZINC000095595085	562776634	/nfs/dbraw/zinc/77/66/34/562776634.db2.gz	GZPCDCKLGMEXOS-MXUAFQDZSA-N	-2	0	770.542	-2.182	10	0	in-vitro	KAAERL
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(OP(=O)([O-])[O-])cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000095606311	553705529	/nfs/dbraw/zinc/70/55/29/553705529.db2.gz	QQEKQSBIEKQXQS-YTQITFJLSA-N	-6	0	803.712	-1.130	10	0		KAAERL
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(OP(=O)([O-])[O-])cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000095608288	553705537	/nfs/dbraw/zinc/70/55/37/553705537.db2.gz	QQEKQSBIEKQXQS-PSCZMIBCSA-N	-6	0	803.712	-1.130	10	0	in-vitro	KAAERL
Nc1nc2c(ncn2[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](n4cnc5c4nc(N)[nH]c5=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000096014516	574417147	/nfs/dbraw/zinc/41/71/47/574417147.db2.gz	OLGWXCQXRSSQPO-MHARETSRSA-N	-4	0	868.389	-3.860	10	0	endogenous,in-vitro	KAAERL
C[C@H](O)[C@H](C)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-]	ZINC000096014517	574417141	/nfs/dbraw/zinc/41/71/41/574417141.db2.gz	PEKYNTFSOBAABV-LQUDNSJZSA-N	-4	0	867.658	-1.318	10	0	endogenous,in-man	KAAERL
CC(C)(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-]	ZINC000096014558	574417164	/nfs/dbraw/zinc/41/71/64/574417164.db2.gz	PEVZKILCBDEOBT-CITAKDKDSA-N	-4	0	867.658	-1.174	10	0	endogenous,in-man	KAAERL
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@H](O)C(=O)[O-]	ZINC000096077635	574417179	/nfs/dbraw/zinc/41/71/79/574417179.db2.gz	HJQWLHMLMCDAEL-ZTGLTYRUSA-N	-5	0	883.613	-2.500	10	0	endogenous,in-man	KAAERL
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@H](O)CCCC(=O)[O-]	ZINC000096077647	574417178	/nfs/dbraw/zinc/41/71/78/574417178.db2.gz	VGEBXBQECGWCRH-JSRJTOQJSA-N	-5	0	925.694	-1.329	10	0	endogenous,in-man	KAAERL
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)CCCC(=O)[O-]	ZINC000096077650	574417174	/nfs/dbraw/zinc/41/71/74/574417174.db2.gz	KJXFOFKTZDJLMQ-UYRKPTJQSA-N	-5	0	923.678	-1.121	10	0	endogenous,in-man	KAAERL
CONc1ccn([C@@H]2O[C@H](CO[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)n1	ZINC000098052579	554176038	/nfs/dbraw/zinc/17/60/38/554176038.db2.gz	SIKKMGJHOOQSAP-HGMVBOAQSA-N	-3	0	739.370	-3.627	10	0	in-vitro	KAAERL
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	ZINC000102074431	562812642	/nfs/dbraw/zinc/81/26/42/562812642.db2.gz	CTPQAXVNYGZUAJ-RTWKJESVSA-N	-8	0	580.051	-3.250	10	0	in-vitro	KAAERL
NC(=O)c1nc(F)cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1=O	ZINC000139387373	562832406	/nfs/dbraw/zinc/83/24/06/562832406.db2.gz	UUKPXXBDUCDZDA-KAFVXXCXSA-N	-4	0	529.156	-2.556	10	0		KAAERL
CSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000150340610	571457846	/nfs/dbraw/zinc/45/78/46/571457846.db2.gz	QJFJTAOSTJMQCI-TUFLPTIASA-N	-2	0	706.731	-1.033	10	0		KAAERL
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	ZINC000169294352	562852240	/nfs/dbraw/zinc/85/22/40/562852240.db2.gz	ACFIXJIJDZMPPO-GIPKRQGPSA-N	-4	0	745.425	-2.569	10	0		KAAERL
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	ZINC000169301470	562852896	/nfs/dbraw/zinc/85/28/96/562852896.db2.gz	ACFIXJIJDZMPPO-CBYLYETKSA-N	-4	0	745.425	-2.569	10	0		KAAERL
CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OC(=O)NCC(=O)NCC(=O)[O-])[C@@H](COC(=O)NCC(=O)NCC(=O)[O-])O2)c(=O)[nH]1	ZINC000169314476	562855714	/nfs/dbraw/zinc/85/57/14/562855714.db2.gz	KREXTMSNGTWUJT-YWPYICTPSA-N	-2	0	653.562	-2.776	10	0		KAAERL
O=c1[nH]cnc2c1ncn2[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](n3cnc4c3nc[nH]c4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O	ZINC000169730834	562871409	/nfs/dbraw/zinc/87/14/09/562871409.db2.gz	BSAJMNPXQBCFBF-XPWFQUROSA-N	-5	0	918.338	-2.907	10	0		KAAERL
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-]	ZINC000195424836	562871844	/nfs/dbraw/zinc/87/18/44/562871844.db2.gz	CTPQAXVNYGZUAJ-ZIQZFLOESA-N	-8	0	580.051	-3.250	10	0	in-vitro	KAAERL
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	ZINC000215149506	574420075	/nfs/dbraw/zinc/42/00/75/574420075.db2.gz	CIPFCGZLFXVXBG-BVSGAQNKSA-N	-8	0	500.072	-3.367	10	0	endogenous,in-vitro	KAAERL
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-]	ZINC000215149598	574420074	/nfs/dbraw/zinc/42/00/74/574420074.db2.gz	CIPFCGZLFXVXBG-ZSIQDKGESA-N	-8	0	500.072	-3.367	10	0	endogenous,in-vitro	KAAERL
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	ZINC000218346643	562877917	/nfs/dbraw/zinc/87/79/17/562877917.db2.gz	ACFIXJIJDZMPPO-DTEIQFNQSA-N	-4	0	745.425	-2.569	10	0		KAAERL
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-]	ZINC000230025092	574420161	/nfs/dbraw/zinc/42/01/61/574420161.db2.gz	MZFOKIKEPGUZEN-GWCLMGIPSA-N	-5	0	867.614	-1.615	10	0	endogenous,in-man	KAAERL
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@@H](O)CCCC(=O)[O-]	ZINC000230034399	574420231	/nfs/dbraw/zinc/42/02/31/574420231.db2.gz	VGEBXBQECGWCRH-CZUSBMQASA-N	-5	0	925.694	-1.329	10	0	endogenous,in-man	KAAERL
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-]	ZINC000255966156	572304355	/nfs/dbraw/zinc/30/43/55/572304355.db2.gz	CABVTRNMFUVUDM-FWXBSPCLSA-N	-5	0	911.667	-1.720	10	0		KAAERL
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-]	ZINC000255966157	572304331	/nfs/dbraw/zinc/30/43/31/572304331.db2.gz	CABVTRNMFUVUDM-JIEOYBPDSA-N	-5	0	911.667	-1.720	10	0		KAAERL
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-]	ZINC000255966158	572304328	/nfs/dbraw/zinc/30/43/28/572304328.db2.gz	CABVTRNMFUVUDM-NCQPFVGUSA-N	-5	0	911.667	-1.720	10	0		KAAERL
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-]	ZINC000255966159	572304335	/nfs/dbraw/zinc/30/43/35/572304335.db2.gz	CABVTRNMFUVUDM-PAPQDNOTSA-N	-5	0	911.667	-1.720	10	0		KAAERL
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	ZINC000255966881	571856535	/nfs/dbraw/zinc/85/65/35/571856535.db2.gz	CIPFCGZLFXVXBG-LKPKBOIGSA-N	-8	0	500.072	-3.367	10	0	endogenous,in-vitro	KAAERL
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	ZINC000255985082	574421954	/nfs/dbraw/zinc/42/19/54/574421954.db2.gz	LFTYTUAZOPRMMI-IAXWSQCRSA-N	-2	0	607.355	-4.238	10	0	endogenous,in-vitro	KAAERL
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	ZINC000255985083	574421957	/nfs/dbraw/zinc/42/19/57/574421957.db2.gz	LFTYTUAZOPRMMI-MZYPMEHFSA-N	-2	0	607.355	-4.238	10	0	endogenous,in-vitro	KAAERL
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	ZINC000255985084	574421963	/nfs/dbraw/zinc/42/19/63/574421963.db2.gz	LFTYTUAZOPRMMI-UIZRFPBASA-N	-2	0	607.355	-4.238	10	0	endogenous,in-vitro	KAAERL
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	ZINC000255985085	574421961	/nfs/dbraw/zinc/42/19/61/574421961.db2.gz	LFTYTUAZOPRMMI-ZBDUKABISA-N	-2	0	607.355	-4.238	10	0	endogenous,in-vitro	KAAERL
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-]	ZINC000255989080	574421991	/nfs/dbraw/zinc/42/19/91/574421991.db2.gz	MZFOKIKEPGUZEN-CIAIMAGSSA-N	-5	0	867.614	-1.615	10	0	endogenous,in-man	KAAERL
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-]	ZINC000255989081	574421990	/nfs/dbraw/zinc/42/19/90/574421990.db2.gz	MZFOKIKEPGUZEN-GVGDXCFHSA-N	-5	0	867.614	-1.615	10	0	endogenous,in-man	KAAERL
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-]	ZINC000255989082	574421992	/nfs/dbraw/zinc/42/19/92/574421992.db2.gz	MZFOKIKEPGUZEN-KMPVBBOISA-N	-5	0	867.614	-1.615	10	0	endogenous,in-man	KAAERL