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](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000003920023	561685663	/nfs/dbraw/zinc/68/56/63/561685663.db2.gz	CQBUSNQERVCXBG-PEDHHIEDSA-N	-2	3	591.575	-5.456	10	0		KAAEHL
O=C([O-])[C@H]1O[C@H](O[C@@H]2[C@@H]([N-]S(=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	560194176	/nfs/dbraw/zinc/19/41/76/560194176.db2.gz	CRPMVGCTWVCEFA-WGCUETIUSA-N	-4	3	515.424	-6.078	10	0	in-vitro	KAAEHL
O=C([O-])[C@H]1O[C@@H](O[C@@H]2[C@@H]([N-]S(=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	560194224	/nfs/dbraw/zinc/19/42/24/560194224.db2.gz	CRPMVGCTWVCEFA-ORQOFBDUSA-N	-4	3	515.424	-6.078	10	0	in-vitro	KAAEHL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]1O	ZINC000004097314	560194571	/nfs/dbraw/zinc/19/45/71/560194571.db2.gz	KFKVKJLSMMCPPC-YCOMJZELSA-N	-2	3	509.416	-1.464	10	0	in-vitro	KAAEHL
NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000004221670	552450393	/nfs/dbraw/zinc/45/03/93/552450393.db2.gz	AVACPKDQTQQVFK-LLLJDESDSA-N	-2	3	574.659	-1.533	10	0	biogenic	KAAEHL
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000004221696	291617423	/nfs/dbraw/zinc/61/74/23/291617423.db2.gz	XPGDJKMVAJPEIP-PFUDIIGSSA-N	-2	3	607.667	-1.114	10	0		KAAEHL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1	ZINC000008217069	821818945	/nfs/dbraw/zinc/81/89/45/821818945.db2.gz	BUFLLCUFNHESEH-UUOKFMHZSA-N	-6	3	603.160	-1.806	10	0	in-man,metabolite	KAAEHL
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	ZINC000008217609	561705286	/nfs/dbraw/zinc/70/52/86/561705286.db2.gz	CYKLRRKFBPBYEI-NQQHDEILSA-N	-2	3	565.318	-4.827	10	0	in-vitro	KAAEHL
Nc1nc(N[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)c(=O)[n-]1	ZINC000008220075	571691946	/nfs/dbraw/zinc/69/19/46/571691946.db2.gz	CRXOALRUOMUPMC-UMMCILCDSA-N	-5	3	513.186	-2.452	10	0	endogenous,in-man	KAAEHL
Nc1nc(NCC(=O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c(N)c(=O)[n-]1	ZINC000008220288	574412815	/nfs/dbraw/zinc/41/28/15/574412815.db2.gz	ZJYBJXKSWQPKFW-XINAWCOVSA-N	-5	3	513.186	-3.020	10	0	endogenous,in-man	KAAEHL
C[C@@H]1Nc2nc(N)[n-]c(=O)c2N=C1[C@](C)(O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000008220291	560207582	/nfs/dbraw/zinc/20/75/82/560207582.db2.gz	SYGJNAREMBIOCC-LNJITKNMSA-N	-5	3	523.225	-1.306	10	0	in-vitro	KAAEHL
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](N(C)C)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008419087	560208890	/nfs/dbraw/zinc/20/88/90/560208890.db2.gz	DDUMLXJZKNWOPY-PBMWHTRASA-N	-2	3	589.428	-1.469	10	0	in-vitro	KAAEHL
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](N)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008419154	560208900	/nfs/dbraw/zinc/20/89/00/560208900.db2.gz	AWPOZYVMSZJRAL-JPIQNSJLSA-N	-2	3	561.374	-2.072	10	0	in-vitro	KAAEHL
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](N(C)C)[C@H]3O)O2)c(=O)[nH]c1=O	ZINC000008436954	560208978	/nfs/dbraw/zinc/20/89/78/560208978.db2.gz	IJJNPDQFXCRKOA-WHRNYZGVSA-N	-2	3	575.401	-1.859	10	0	in-vitro	KAAEHL
N[C@@H]1[C@@H](O)[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]1O	ZINC000008437057	560208960	/nfs/dbraw/zinc/20/89/60/560208960.db2.gz	KGGAKOCPPBMRSA-SAINOKEESA-N	-2	3	565.318	-4.827	10	0	in-vitro	KAAEHL
O=c1[n-]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	560209316	/nfs/dbraw/zinc/20/93/16/560209316.db2.gz	CNCKBPIZHHRXIO-KQYNXXCUSA-N	-6	3	588.145	-1.801	10	0	in-vitro	KAAEHL
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)[n-]1	ZINC000013540485	553469686	/nfs/dbraw/zinc/46/96/86/553469686.db2.gz	KHYOUGAATNYCAZ-XVFCMESISA-N	-5	3	500.208	-1.132	10	0	in-vitro,metabolite	KAAEHL
CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000015722009	553534934	/nfs/dbraw/zinc/53/49/34/553534934.db2.gz	KRBYJGNJBRHLDI-WSMBLCCSSA-N	-2	3	503.553	-2.472	10	0		KAAEHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)NCCN1C(=O)C=CC1=O	ZINC000022061935	553725126	/nfs/dbraw/zinc/72/51/26/553725126.db2.gz	RWDIQDVCYXIARI-UHFFFAOYSA-N	-4	3	515.476	-3.728	10	0	in-vitro	KAAEHL
O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC1	ZINC000026819064	561820759	/nfs/dbraw/zinc/82/07/59/561820759.db2.gz	HKFKNKJQPIZCIO-UHFFFAOYSA-N	-4	3	505.525	-3.067	10	0		KAAEHL
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	ZINC000030724430	562036029	/nfs/dbraw/zinc/03/60/29/562036029.db2.gz	CYKLRRKFBPBYEI-KBQKSTHMSA-N	-2	3	565.318	-4.827	10	0	in-vitro	KAAEHL
CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)[C@@H](N)CC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000031706227	553861809	/nfs/dbraw/zinc/86/18/09/553861809.db2.gz	JFNVQUAQEBTIEB-KKUMJFAQSA-N	-3	3	564.595	-1.864	10	0		KAAEHL
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[n-]1	ZINC000040165388	574414624	/nfs/dbraw/zinc/41/46/24/574414624.db2.gz	BUZOGVVQWCXXDP-VPENINKCSA-N	-5	3	523.181	-2.013	10	0	endogenous,in-man	KAAEHL
Nc1nc2c([n-]c(=O)n2[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	ZINC000040165388	574414623	/nfs/dbraw/zinc/41/46/23/574414623.db2.gz	BUZOGVVQWCXXDP-VPENINKCSA-N	-5	3	523.181	-2.013	10	0	endogenous,in-man	KAAEHL
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1I	ZINC000049746575	554324988	/nfs/dbraw/zinc/32/49/88/554324988.db2.gz	TTYCBCDSPQHLDE-UAKXSSHOSA-N	-4	3	530.057	-2.013	10	0	in-vitro	KAAEHL
Nc1nc2c([nH]c(=O)n2[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)[n-]1	ZINC000058650735	554364933	/nfs/dbraw/zinc/36/49/33/554364933.db2.gz	JCHLKIQZUXYLPW-UMMCILCDSA-N	-5	3	539.180	-3.042	10	0	in-vitro	KAAEHL
Nc1nc2c([n-]c(=O)n2[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	ZINC000058650735	554364931	/nfs/dbraw/zinc/36/49/31/554364931.db2.gz	JCHLKIQZUXYLPW-UMMCILCDSA-N	-5	3	539.180	-3.042	10	0	in-vitro	KAAEHL
CN1c2c(=O)[n-]c(N)nc2NC[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	574048845	/nfs/dbraw/zinc/04/88/45/574048845.db2.gz	HVRNKDVLFAVCJF-VJANTYMQSA-N	-5	3	717.693	-1.559	10	0	endogenous,in-vitro	KAAEHL
Nc1nc2c(c(=O)[n-]1)N[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)CN2	ZINC000085544839	574048950	/nfs/dbraw/zinc/04/89/50/574048950.db2.gz	RXWVHRYZTWZATH-XSLAGTTESA-N	-5	3	703.666	-1.583	10	0	endogenous,in-vitro	KAAEHL
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[n-]c(=O)[nH]c(=O)c1N2	ZINC000095099885	574048982	/nfs/dbraw/zinc/04/89/82/574048982.db2.gz	YPZRHBJKEMOYQH-UYBVJOGSSA-N	-3	3	787.573	-1.338	10	0	endogenous,in-vitro	KAAEHL
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)[n-]c(=O)c1N2	ZINC000095099885	574048981	/nfs/dbraw/zinc/04/89/81/574048981.db2.gz	YPZRHBJKEMOYQH-UYBVJOGSSA-N	-3	3	787.573	-1.338	10	0	endogenous,in-vitro	KAAEHL
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000100104603	554220185	/nfs/dbraw/zinc/22/01/85/554220185.db2.gz	WSLUAFITKPPCRS-YTFOTSKYSA-N	-2	3	604.618	-4.411	10	0		KAAEHL
CC(C)C[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000100104605	554220103	/nfs/dbraw/zinc/22/01/03/554220103.db2.gz	WSLUAFITKPPCRS-RMEBNNNOSA-N	-2	3	604.618	-4.411	10	0		KAAEHL
NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000150340357	571457820	/nfs/dbraw/zinc/45/78/20/571457820.db2.gz	FTHCXAHSWUPCHL-KEOOTSPTSA-N	-2	3	668.704	-1.225	10	0		KAAEHL