smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O	ZINC000003830429	552418921	/nfs/dbraw/zinc/41/89/21/552418921.db2.gz	GCFBRXLSHGKWDP-PONJGIIJSA-N	-1	0	645.680	-1.112	50	0	in-man	KAAARM
CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O	ZINC000003830431	552418936	/nfs/dbraw/zinc/41/89/36/552418936.db2.gz	GCFBRXLSHGKWDP-WJONJSRFSA-N	-1	0	645.680	-1.112	50	0	world	KAAARM
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O	ZINC000003830432	552418990	/nfs/dbraw/zinc/41/89/90/552418990.db2.gz	GCFBRXLSHGKWDP-XCGNWRKASA-N	-1	0	645.680	-1.112	50	0	world	KAAARM
CO[C@@]1(NC(=O)CSC[C@@H]([NH3+])C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21	ZINC000003938624	552423040	/nfs/dbraw/zinc/42/30/40/552423040.db2.gz	JSDXOWVAHXDYCU-VXSYNFHWSA-N	-1	0	519.587	-1.840	50	0	world	KAAARM
CCN1CCN(C(=O)N[C@H](C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)C(=O)C1=O	ZINC000003977812	552424142	/nfs/dbraw/zinc/42/41/42/552424142.db2.gz	GCFBRXLSHGKWDP-WCJKSRRJSA-N	-1	0	645.680	-1.112	50	0		KAAARM
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000004536724	552464381	/nfs/dbraw/zinc/46/43/81/552464381.db2.gz	YMMPZCZOLKBHAP-IHPCNDPISA-N	-1	0	588.618	-1.284	50	0		KAAARM
CCN1CCN(C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnnn4C)CS[C@@H]23)c2ccc(O)cc2)C(=O)C1=O	ZINC000008035469	552984050	/nfs/dbraw/zinc/98/40/50/552984050.db2.gz	GCFBRXLSHGKWDP-DMPWYTOCSA-N	-1	0	645.680	-1.112	50	0	in-vitro	KAAARM
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]3O)[C@@H](O)[C@H]2O)c1	ZINC000008214766	552984876	/nfs/dbraw/zinc/98/48/76/552984876.db2.gz	BAWFJGJZGIEFAR-NNYOXOHSSA-O	-1	0	664.438	-3.016	50	0	endogenous,in-man	KAAARM
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000015968240	553547115	/nfs/dbraw/zinc/54/71/15/553547115.db2.gz	XUMUDTWOWOTDJO-FHWLQOOXSA-N	-1	0	525.518	-1.214	50	0	biogenic	KAAARM
CC(=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]3O)[C@@H](O)[C@H]2O)c1	ZINC000024482859	553790863	/nfs/dbraw/zinc/79/08/63/553790863.db2.gz	KPVQNXLUPNWQHM-RBEMOOQDSA-O	-1	0	663.450	-1.912	50	0	in-vivo,metabolite	KAAARM
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]3O)[C@@H](O)[C@H]2O)c1	ZINC000034600049	1066218913	/nfs/dbraw/zinc/21/89/13/1066218913.db2.gz	BAWFJGJZGIEFAR-OWXIGJDBSA-O	-1	0	664.438	-3.016	50	0		KAAARM
[NH3+]CCCCCCO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000035340837	554043607	/nfs/dbraw/zinc/04/36/07/554043607.db2.gz	MLWJBKPFDKRHBM-ASEORRQLSA-N	-1	0	503.338	-1.075	50	0		KAAARM
[NH3+]CCCCCCO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000035340842	554043660	/nfs/dbraw/zinc/04/36/60/554043660.db2.gz	MLWJBKPFDKRHBM-GHYVTOPFSA-N	-1	0	503.338	-1.075	50	0		KAAARM
CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@@](OC(C)=O)(C(=O)[O-])C[C@@H]1OC(C)=O	ZINC000044608205	554302425	/nfs/dbraw/zinc/30/24/25/554302425.db2.gz	MYVACZVKCHHJHJ-YKFXCJJJSA-N	-1	0	519.456	-1.018	50	0		KAAARM
CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@](OC(C)=O)(C(=O)[O-])C[C@@H]1OC(C)=O	ZINC000044608206	554302415	/nfs/dbraw/zinc/30/24/15/554302415.db2.gz	MYVACZVKCHHJHJ-JSNLTNBWSA-N	-1	0	519.456	-1.018	50	0		KAAARM
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]3O)[C@@H](O)[C@H]2O)c1	ZINC000049771137	554325625	/nfs/dbraw/zinc/32/56/25/554325625.db2.gz	BAWFJGJZGIEFAR-OPDHFMQKSA-O	-1	0	664.438	-3.016	50	0	in-vitro	KAAARM
NC(=O)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000070699631	553616495	/nfs/dbraw/zinc/61/64/95/553616495.db2.gz	ATCHGOLYEHIEHK-KSZLIROESA-N	-1	0	538.517	-1.721	50	0	biogenic	KAAARM
NC(=O)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000070700774	553619396	/nfs/dbraw/zinc/61/93/96/553619396.db2.gz	ATCHGOLYEHIEHK-BZSNNMDCSA-N	-1	0	538.517	-1.721	50	0	biogenic	KAAARM
C[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000070701060	553620516	/nfs/dbraw/zinc/62/05/16/553620516.db2.gz	HHOVWAMNSHGGGN-RMXWXBJUSA-N	-1	0	525.518	-1.216	50	0	biogenic	KAAARM
C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000070701062	553620491	/nfs/dbraw/zinc/62/04/91/553620491.db2.gz	HHOVWAMNSHGGGN-SBFOQGNTSA-N	-1	0	525.518	-1.216	50	0	biogenic	KAAARM
NC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000070705119	553624600	/nfs/dbraw/zinc/62/46/00/553624600.db2.gz	ZVSBEJQNGDRJNG-FHWLQOOXSA-N	-1	0	552.544	-1.331	50	0	biogenic	KAAARM
NC(=O)CC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-]	ZINC000070706232	553627461	/nfs/dbraw/zinc/62/74/61/553627461.db2.gz	ZVSBEJQNGDRJNG-QYZOEREBSA-N	-1	0	552.544	-1.331	50	0	biogenic	KAAARM
C[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)NCC(=O)[O-]	ZINC000070706864	553629122	/nfs/dbraw/zinc/62/91/22/553629122.db2.gz	QDWDQJVGOFXHEV-KLHDSHLOSA-N	-1	0	550.569	-1.868	50	0	biogenic	KAAARM
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000070706952	553629322	/nfs/dbraw/zinc/62/93/22/553629322.db2.gz	BJNLFCZEARZVIW-FHWLQOOXSA-N	-1	0	552.544	-1.331	50	0	biogenic	KAAARM
NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000070707665	553631512	/nfs/dbraw/zinc/63/15/12/553631512.db2.gz	BJNLFCZEARZVIW-OTWHNJEPSA-N	-1	0	552.544	-1.331	50	0	biogenic	KAAARM
CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000095680135	553707445	/nfs/dbraw/zinc/70/74/45/553707445.db2.gz	AFEHBIGDWIGTEH-AQRCPPRCSA-N	-1	0	813.935	-1.223	50	0		KAAARM
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O	ZINC000096095393	553723859	/nfs/dbraw/zinc/72/38/59/553723859.db2.gz	FCXGCSBZKOHCLB-KPRKPIBOSA-N	-1	0	546.426	-1.866	50	0	in-vitro	KAAARM
Cc1cn([C@@H]2C[C@H](O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)C[C@@H]3O)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000100687036	554449471	/nfs/dbraw/zinc/44/94/71/554449471.db2.gz	CXRZTQSUFKVPHJ-LZXPERKUSA-N	-1	0	555.441	-1.302	50	0		KAAARM
Cc1cn([C@@H]2C[C@H](O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000100687039	554449543	/nfs/dbraw/zinc/44/95/43/554449543.db2.gz	CXRZTQSUFKVPHJ-LOVFCKMRSA-N	-1	0	555.441	-1.302	50	0		KAAARM
Nc1nccc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O[P@@](=O)([O-])O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)O[C@H]2[C@H]1O	ZINC000101148985	554656772	/nfs/dbraw/zinc/65/67/72/554656772.db2.gz	OQRDOVWETUSZCW-AIVXNGFQSA-N	-1	0	540.315	-1.632	50	0		KAAARM
Nc1nccc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O[P@@](=O)([O-])O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)O[C@H]2[C@H]1O	ZINC000101148990	554656762	/nfs/dbraw/zinc/65/67/62/554656762.db2.gz	OQRDOVWETUSZCW-WMXWPHQASA-N	-1	0	540.315	-1.632	50	0		KAAARM
CS(=O)(=O)[N-]c1c(C(=O)N2CCOCC2)nnn1-c1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	ZINC000101377092	554746683	/nfs/dbraw/zinc/74/66/83/554746683.db2.gz	NSNHPAAWWCTLFP-UHFFFAOYSA-N	-1	0	522.587	-1.163	50	0		KAAARM
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[P@](=O)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)O[C@H]2[C@H]1O	ZINC000150341025	571458073	/nfs/dbraw/zinc/45/80/73/571458073.db2.gz	PLQQKRPSINJWTK-DFYBKHHTSA-N	-1	0	620.199	-1.475	50	0		KAAARM
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[P@@](=O)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)O[C@H]2[C@H]1O	ZINC000150342003	571458450	/nfs/dbraw/zinc/45/84/50/571458450.db2.gz	PLQQKRPSINJWTK-RLYLZDKASA-N	-1	0	620.199	-1.475	50	0		KAAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)[C@H]2SC1	ZINC000150350943	571462055	/nfs/dbraw/zinc/46/20/55/571462055.db2.gz	SEOLPPHWBKJANR-DMZYSMQQSA-N	-1	0	660.607	-1.422	50	0		KAAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)[C@@H]2SC1	ZINC000150350945	571462077	/nfs/dbraw/zinc/46/20/77/571462077.db2.gz	SEOLPPHWBKJANR-GPTMHIHSSA-N	-1	0	660.607	-1.422	50	0		KAAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)[C@H]2SC1	ZINC000150350946	571462006	/nfs/dbraw/zinc/46/20/06/571462006.db2.gz	SEOLPPHWBKJANR-HKFIOWDLSA-N	-1	0	660.607	-1.422	50	0		KAAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)[C@@H]2SC1	ZINC000150350947	571462008	/nfs/dbraw/zinc/46/20/08/571462008.db2.gz	SEOLPPHWBKJANR-PPWWDWCQSA-N	-1	0	660.607	-1.422	50	0		KAAARM
NC(=O)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000150653967	571526338	/nfs/dbraw/zinc/52/63/38/571526338.db2.gz	HMNOUINQUDZPAL-HILJTLORSA-N	-1	0	660.645	-5.437	50	0	in-vitro	KAAARM
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)([O-])[O-])NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000169731127	571559812	/nfs/dbraw/zinc/55/98/12/571559812.db2.gz	SYLMVFSDXGIMAW-CPDXTSBQSA-N	-1	0	835.858	-4.855	50	0		KAAARM
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]3O)[C@@H](O)[C@H]2O)c1	ZINC000195757482	562872188	/nfs/dbraw/zinc/87/21/88/562872188.db2.gz	BAWFJGJZGIEFAR-APZUIURZSA-O	-1	0	664.438	-3.016	50	0	in-vitro	KAAARM
C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]	ZINC000198690415	571568339	/nfs/dbraw/zinc/56/83/39/571568339.db2.gz	VFYBMEOILGOUFZ-QAETUUGQSA-N	-1	0	568.628	-1.297	50	0		KAAARM
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@H]1CCC(=O)N1)C(=O)[O-]	ZINC000253387755	572282764	/nfs/dbraw/zinc/28/27/64/572282764.db2.gz	JBZJGEFLKYHISA-AQNXPRMDSA-N	-1	0	649.662	-1.382	50	0		KAAARM
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@H]1CCC(=O)N1)C(=O)[O-]	ZINC000253387756	572282746	/nfs/dbraw/zinc/28/27/46/572282746.db2.gz	JBZJGEFLKYHISA-ZCNNSNEGSA-N	-1	0	649.662	-1.382	50	0		KAAARM
COC(=O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)[C@@H]2O	ZINC000253531753	572298917	/nfs/dbraw/zinc/29/89/17/572298917.db2.gz	LWIOVCWCSYKJGP-ABNUFAFFSA-N	-1	0	590.487	-2.139	50	0		KAAARM
COC(=O)[C@H]1[C@H]2OC(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)[C@@H]2O	ZINC000253531754	572298923	/nfs/dbraw/zinc/29/89/23/572298923.db2.gz	LWIOVCWCSYKJGP-GBHDVNRXSA-N	-1	0	590.487	-2.139	50	0		KAAARM
COC(=O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H]2O	ZINC000253531755	572298890	/nfs/dbraw/zinc/29/88/90/572298890.db2.gz	LWIOVCWCSYKJGP-PFQDBORPSA-N	-1	0	590.487	-2.139	50	0		KAAARM
COC(=O)[C@H]1[C@H]2OC(=O)[C@@H]1[C@H](C(=O)[O-])[C@@H](O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)[C@H]2O	ZINC000253531756	572298941	/nfs/dbraw/zinc/29/89/41/572298941.db2.gz	LWIOVCWCSYKJGP-VBZRJWOWSA-N	-1	0	590.487	-2.139	50	0		KAAARM
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