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](O)[C@@H](O)[C@@H]1CNc2nc[n-]c(=O)c2N1	ZINC000000896202	177007463	/nfs/dbraw/zinc/00/74/63/177007463.db2.gz	XHZMOKNFPZDZBZ-KZLJYQGOSA-N	-1	3	226.236	-1.282	1	0	endogenous,in-man	BAAFHM
NC(=O)c1nc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n[n-]1	ZINC000001567262	181312640	/nfs/dbraw/zinc/31/26/40/181312640.db2.gz	UZAZHIXEGDBPKD-TXICZTDVSA-N	-1	3	244.207	-2.942	1	0		BAAFHM
O=C1[N-]C(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	ZINC000003833817	560189953	/nfs/dbraw/zinc/18/99/53/560189953.db2.gz	QRXBDPYWCAAAAI-WWHASAIZSA-N	-1	3	248.191	-4.004	1	0	in-vitro	BAAFHM
N[C@@H](CN1C=C(F)C(=O)N[C@@H]1O)C(=O)[O-]	ZINC000004654873	560199321	/nfs/dbraw/zinc/19/93/21/560199321.db2.gz	YIBVSVWKLVBIKS-FFWSUHOLSA-N	-1	3	219.172	-2.083	1	0	in-vitro	BAAFHM
N[C@@H](CN1C=C(F)C(=O)N[C@H]1O)C(=O)[O-]	ZINC000004654874	560199313	/nfs/dbraw/zinc/19/93/13/560199313.db2.gz	YIBVSVWKLVBIKS-MHTLYPKNSA-N	-1	3	219.172	-2.083	1	0	in-vitro	BAAFHM
OC[C@H]1C[C@H](c2nn[n-]n2)[C@H](O)[C@@H]1O	ZINC000005600645	183156961	/nfs/dbraw/zinc/15/69/61/183156961.db2.gz	SUMFTKMKVUFIPH-MOJAZDJTSA-N	-1	3	200.198	-1.983	1	0		BAAFHM
OC[C@H]1C[C@H](c2nnn[n-]2)[C@H](O)[C@@H]1O	ZINC000005600645	183156959	/nfs/dbraw/zinc/15/69/59/183156959.db2.gz	SUMFTKMKVUFIPH-MOJAZDJTSA-N	-1	3	200.198	-1.983	1	0		BAAFHM
C[C@H](O[C@H](O)C[C@H]([NH3+])C(=O)[O-])[C@@H](N)C(=O)[O-]	ZINC000006468012	177021462	/nfs/dbraw/zinc/02/14/62/177021462.db2.gz	VCAYFLVMRCFGDV-OMMKOOBNSA-N	-1	3	236.224	-2.076	1	0	in-vivo	BAAFHM
C[C@@H](O[C@H](O)C[C@H]([NH3+])C(=O)[O-])[C@H](N)C(=O)[O-]	ZINC000006468899	176004087	/nfs/dbraw/zinc/00/40/87/176004087.db2.gz	VCAYFLVMRCFGDV-VANKVMQKSA-N	-1	3	236.224	-2.076	1	0	in-vitro	BAAFHM
O=C1[N-]C(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O	ZINC000006753375	182794604	/nfs/dbraw/zinc/79/46/04/182794604.db2.gz	QRXBDPYWCAAAAI-WGRAPJIFSA-N	-1	3	248.191	-4.004	1	0		BAAFHM
C[C@H](O)[C@H](O)[C@@H]1CNc2nc[n-]c(=O)c2N1	ZINC000008461972	571692609	/nfs/dbraw/zinc/69/26/09/571692609.db2.gz	XHZMOKNFPZDZBZ-VPLCAKHXSA-N	-1	3	226.236	-1.282	1	0	endogenous,in-man	BAAFHM
O=C1[N-]C(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O	ZINC000009242343	182792932	/nfs/dbraw/zinc/79/29/32/182792932.db2.gz	QRXBDPYWCAAAAI-HLCDBWFASA-N	-1	3	248.191	-4.004	1	0		BAAFHM
C[C@H](O)[C@H](O)[C@H]1CNc2nc[n-]c(=O)c2N1	ZINC000009703635	560211330	/nfs/dbraw/zinc/21/13/30/560211330.db2.gz	XHZMOKNFPZDZBZ-BFHQHQDPSA-N	-1	3	226.236	-1.282	1	0	in-vitro,metabolite	BAAFHM
CC(C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-]	ZINC000013515329	571702798	/nfs/dbraw/zinc/70/27/98/571702798.db2.gz	MRVYVEQPNDSWLH-XPUUQOCRSA-N	-1	3	245.279	-1.195	1	0	endogenous,in-man	BAAFHM
C=C/C(=C\NC(=O)[C@H](O)C[C@H](N)C(=O)[O-])CO	ZINC000014657634	571718068	/nfs/dbraw/zinc/71/80/68/571718068.db2.gz	VYDAYIZJJUOQMT-VJYOWIMYSA-N	-1	3	244.247	-1.672	1	0	endogenous,in-man	BAAFHM
C=C/C(=C\NC(=O)[C@H](O)C[C@@H](N)C(=O)[O-])CO	ZINC000014657637	571718126	/nfs/dbraw/zinc/71/81/26/571718126.db2.gz	VYDAYIZJJUOQMT-CTDODENGSA-N	-1	3	244.247	-1.672	1	0	endogenous,in-man	BAAFHM
C=C/C(=C/NC(=O)[C@@H](O)C[C@H](N)C(=O)[O-])CO	ZINC000014657640	290750046	/nfs/dbraw/zinc/75/00/46/290750046.db2.gz	VYDAYIZJJUOQMT-RGGFDPLPSA-N	-1	3	244.247	-1.672	1	0	biogenic,in-vitro	BAAFHM
C=C/C(=C\NC(=O)[C@@H](O)C[C@@H](N)C(=O)[O-])CO	ZINC000014657643	571717963	/nfs/dbraw/zinc/71/79/63/571717963.db2.gz	VYDAYIZJJUOQMT-SLQBNDFVSA-N	-1	3	244.247	-1.672	1	0	endogenous,in-man	BAAFHM
Cc1nc(N)c(N2CCN(CN)CC2)c(=O)[n-]1	ZINC000019327939	132324566	/nfs/dbraw/zinc/32/45/66/132324566.db2.gz	RZKWDPGBCLTDDG-UHFFFAOYSA-N	-1	3	238.295	-1.301	1	0		BAAFHM
O=C1[N-]C(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O	ZINC000026718072	182793126	/nfs/dbraw/zinc/79/31/26/182793126.db2.gz	QRXBDPYWCAAAAI-DXAHRANUSA-N	-1	3	248.191	-4.004	1	0		BAAFHM
O=C1[N-]C(=O)[C@]2(C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N1	ZINC000027107824	182794242	/nfs/dbraw/zinc/79/42/42/182794242.db2.gz	QAHZIGHCEBUNGT-QMGFNSACSA-N	-1	3	246.219	-3.341	1	0		BAAFHM
CCOC(=O)[C@H](CO)NC(=O)[C@H](N)CC(=O)[O-]	ZINC000027648442	170273465	/nfs/dbraw/zinc/27/34/65/170273465.db2.gz	RLLMLNYDKLWJFL-RITPCOANSA-N	-1	3	248.235	-2.171	1	0		BAAFHM
CC(=O)OC[C@H](CO)NC(=O)[C@H](N)CC(=O)[O-]	ZINC000027653912	188110203	/nfs/dbraw/zinc/11/02/03/188110203.db2.gz	PHMKDXMOTNWMDM-NKWVEPMBSA-N	-1	3	248.235	-2.171	1	0		BAAFHM
CCOC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)[O-]	ZINC000028002312	170273054	/nfs/dbraw/zinc/27/30/54/170273054.db2.gz	RLLMLNYDKLWJFL-WDSKDSINSA-N	-1	3	248.235	-2.171	1	0		BAAFHM
[NH3+]CCCS(=O)(=O)N([O-])CC(=O)[O-]	ZINC000029462950	181384949	/nfs/dbraw/zinc/38/49/49/181384949.db2.gz	FJEOWEMJJNZZRR-UHFFFAOYSA-N	-1	3	212.227	-1.559	1	0		BAAFHM
CC(=O)[C@@H](O)[C@@H]1CNc2nc(N)[n-]c(=O)c2N1	ZINC000036478809	571753484	/nfs/dbraw/zinc/75/34/84/571753484.db2.gz	PSNIIJBQEZDDMR-UJURSFKZSA-N	-1	3	239.235	-1.492	1	0	endogenous,in-man	BAAFHM
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-]	ZINC000040439677	571762050	/nfs/dbraw/zinc/76/20/50/571762050.db2.gz	HHSJMSCOLJVTCX-ZDLURKLDSA-N	-1	3	247.251	-2.471	1	0	endogenous,in-vitro	BAAFHM
CC(C)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-]	ZINC000050026942	571765401	/nfs/dbraw/zinc/76/54/01/571765401.db2.gz	MRVYVEQPNDSWLH-POYBYMJQSA-N	-1	3	245.279	-1.195	1	0	endogenous,in-man	BAAFHM
CC(C)[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-]	ZINC000050027582	571768193	/nfs/dbraw/zinc/76/81/93/571768193.db2.gz	MRVYVEQPNDSWLH-SVRRBLITSA-N	-1	3	245.279	-1.195	1	0	endogenous,in-man	BAAFHM
C[C@@H](O)[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-]	ZINC000050027585	574415042	/nfs/dbraw/zinc/41/50/42/574415042.db2.gz	HHSJMSCOLJVTCX-XAHCXIQSSA-N	-1	3	247.251	-2.471	1	0	endogenous,in-man	BAAFHM
CC(C)[C@@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-]	ZINC000050027620	571768418	/nfs/dbraw/zinc/76/84/18/571768418.db2.gz	MRVYVEQPNDSWLH-HTRCEHHLSA-N	-1	3	245.279	-1.195	1	0	endogenous,in-man	BAAFHM
C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-]	ZINC000069485808	574415469	/nfs/dbraw/zinc/41/54/69/574415469.db2.gz	HHSJMSCOLJVTCX-WYDQCIBASA-N	-1	3	247.251	-2.471	1	0	endogenous,in-man	BAAFHM
C[C@H](O)[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-]	ZINC000069485810	574415493	/nfs/dbraw/zinc/41/54/93/574415493.db2.gz	HHSJMSCOLJVTCX-BFHQHQDPSA-N	-1	3	247.251	-2.471	1	0	endogenous,in-man	BAAFHM
C[C@@H](O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-]	ZINC000069485813	574048926	/nfs/dbraw/zinc/04/89/26/574048926.db2.gz	HHSJMSCOLJVTCX-JCGDXUMPSA-N	-1	3	247.251	-2.471	1	0	endogenous,in-vitro	BAAFHM
NCC(=O)NC(CCC(N)=O)C(=O)[O-]	ZINC000069486914	574415890	/nfs/dbraw/zinc/41/58/90/574415890.db2.gz	LZRUUBHUHSFQBU-UHFFFAOYSA-N	-1	3	203.198	-1.388	1	0	endogenous,in-vitro	BAAFHM
C[C@@H](N)C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100385757	574417257	/nfs/dbraw/zinc/41/72/57/574417257.db2.gz	AEGPDFZHRATFGH-GSVOUGTGSA-N	-1	3	203.198	-1.390	1	0	endogenous,in-vitro	BAAFHM
C[C@H](N)C(=O)NC(CC(N)=O)C(=O)[O-]	ZINC000100385760	574417262	/nfs/dbraw/zinc/41/72/62/574417262.db2.gz	AEGPDFZHRATFGH-VKHMYHEASA-N	-1	3	203.198	-1.390	1	0	endogenous,in-vitro	BAAFHM
NC(=O)CC[C@@H](N)C(=O)NCC(=O)[O-]	ZINC000100386428	574417564	/nfs/dbraw/zinc/41/75/64/574417564.db2.gz	PBSPKVKNRZHSSG-SCSAIBSYSA-N	-1	3	203.198	-1.390	1	0	endogenous,in-vitro	BAAFHM
NC(=O)CC[C@H](N)C(=O)NCC(=O)[O-]	ZINC000100386433	574417566	/nfs/dbraw/zinc/41/75/66/574417566.db2.gz	PBSPKVKNRZHSSG-BYPYZUCNSA-N	-1	3	203.198	-1.390	1	0	endogenous,in-vitro	BAAFHM
NC(=O)CC[C@@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100386491	574417568	/nfs/dbraw/zinc/41/75/68/574417568.db2.gz	BMKVIQRDFGZNHC-SCSAIBSYSA-N	-1	3	233.224	-2.027	1	0	endogenous,in-vitro	BAAFHM
NC(=O)CC[C@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100386493	574417544	/nfs/dbraw/zinc/41/75/44/574417544.db2.gz	BMKVIQRDFGZNHC-BYPYZUCNSA-N	-1	3	233.224	-2.027	1	0	endogenous,in-vitro	BAAFHM
C[C@@H](O)C(NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-]	ZINC000100386496	574417622	/nfs/dbraw/zinc/41/76/22/574417622.db2.gz	UHZSXKAMNOJXJO-RFZPGFLSSA-N	-1	3	247.251	-1.639	1	0	endogenous,in-vitro	BAAFHM
C[C@H](O)C(NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-]	ZINC000100386499	574417618	/nfs/dbraw/zinc/41/76/18/574417618.db2.gz	UHZSXKAMNOJXJO-CRCLSJGQSA-N	-1	3	247.251	-1.639	1	0	endogenous,in-vitro	BAAFHM
C[C@@H](O)C(NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-]	ZINC000100386502	574417616	/nfs/dbraw/zinc/41/76/16/574417616.db2.gz	UHZSXKAMNOJXJO-UHNVWZDZSA-N	-1	3	247.251	-1.639	1	0	endogenous,in-vitro	BAAFHM
C[C@H](O)C(NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-]	ZINC000100386504	574417632	/nfs/dbraw/zinc/41/76/32/574417632.db2.gz	UHZSXKAMNOJXJO-WHFBIAKZSA-N	-1	3	247.251	-1.639	1	0	endogenous,in-vitro	BAAFHM
N[C@H](Cc1cnc[nH]1)C(=O)NC(CO)C(=O)[O-]	ZINC000100386849	574417686	/nfs/dbraw/zinc/41/76/86/574417686.db2.gz	RTWXXCDQUBWKDK-ZCFIWIBFSA-N	-1	3	242.235	-1.327	1	0	endogenous,in-vitro	BAAFHM
N[C@H](Cc1c[nH]cn1)C(=O)NC(CO)C(=O)[O-]	ZINC000100386849	574417685	/nfs/dbraw/zinc/41/76/85/574417685.db2.gz	RTWXXCDQUBWKDK-ZCFIWIBFSA-N	-1	3	242.235	-1.327	1	0	endogenous,in-vitro	BAAFHM
N[C@@H](Cc1cnc[nH]1)C(=O)NC(CO)C(=O)[O-]	ZINC000100386853	574417641	/nfs/dbraw/zinc/41/76/41/574417641.db2.gz	RTWXXCDQUBWKDK-LURJTMIESA-N	-1	3	242.235	-1.327	1	0	endogenous,in-vitro	BAAFHM
N[C@@H](Cc1c[nH]cn1)C(=O)NC(CO)C(=O)[O-]	ZINC000100386853	574417640	/nfs/dbraw/zinc/41/76/40/574417640.db2.gz	RTWXXCDQUBWKDK-LURJTMIESA-N	-1	3	242.235	-1.327	1	0	endogenous,in-vitro	BAAFHM
N[C@H](CO)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100387979	574418124	/nfs/dbraw/zinc/41/81/24/574418124.db2.gz	JUWNDTDUAQMIHZ-ZCFIWIBFSA-N	-1	3	242.235	-1.327	1	0	endogenous,in-vitro	BAAFHM
N[C@H](CO)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100387979	574418123	/nfs/dbraw/zinc/41/81/23/574418123.db2.gz	JUWNDTDUAQMIHZ-ZCFIWIBFSA-N	-1	3	242.235	-1.327	1	0	endogenous,in-vitro	BAAFHM
N[C@@H](CO)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-]	ZINC000100387983	574418132	/nfs/dbraw/zinc/41/81/32/574418132.db2.gz	JUWNDTDUAQMIHZ-LURJTMIESA-N	-1	3	242.235	-1.327	1	0	endogenous,in-vitro	BAAFHM
N[C@@H](CO)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100387983	574418131	/nfs/dbraw/zinc/41/81/31/574418131.db2.gz	JUWNDTDUAQMIHZ-LURJTMIESA-N	-1	3	242.235	-1.327	1	0	endogenous,in-vitro	BAAFHM
CC(=O)[C@@H](O)[C@H]1CNc2nc(N)[n-]c(=O)c2N1	ZINC000100390124	571812484	/nfs/dbraw/zinc/81/24/84/571812484.db2.gz	PSNIIJBQEZDDMR-INEUFUBQSA-N	-1	3	239.235	-1.492	1	0	endogenous,in-man	BAAFHM
CNC(=O)c1[n-]nc2c1nnn(C)c2=O	ZINC000101198391	173314669	/nfs/dbraw/zinc/31/46/69/173314669.db2.gz	LTAXGAVDZGHDIE-UHFFFAOYSA-N	-1	3	208.181	-1.225	1	0		BAAFHM
O=c1cc([O-])cnn1[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000169325888	188339037	/nfs/dbraw/zinc/33/90/37/188339037.db2.gz	HMDRFOSIHRNMNR-LKEWCRSYSA-N	-1	3	228.204	-1.758	1	0		BAAFHM
O=C([O-])CC[C@H]1N[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000169326046	182453195	/nfs/dbraw/zinc/45/31/95/182453195.db2.gz	KFIDFNNAPIOXSG-JKBCRHRPSA-N	-1	3	235.236	-2.733	1	0		BAAFHM
O=C1[N-]C(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O	ZINC000169367806	182794536	/nfs/dbraw/zinc/79/45/36/182794536.db2.gz	QRXBDPYWCAAAAI-IMVJXDEOSA-N	-1	3	248.191	-4.004	1	0		BAAFHM