smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]c(=S)[nH]c([O-])c1C(c1ccc(O)cc1)c1c([O-])[nH]c(=S)[n-]c1=O	ZINC000001863757	206393864	/nfs/dbraw/zinc/39/38/64/206393864.db2.gz	YMWCMYBYSFQCRE-UHFFFAOYSA-N	-4	3	392.418	-1.230	1	0		GAAFHL
C[C@H](N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000003870014	560190632	/nfs/dbraw/zinc/19/06/32/560190632.db2.gz	FMNCPUGORYYCEM-XKNYDFJKSA-N	-2	3	390.393	-2.165	1	0	in-vitro	GAAFHL
C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000003870016	560190603	/nfs/dbraw/zinc/19/06/03/560190603.db2.gz	FMNCPUGORYYCEM-AATLWQCWSA-N	-2	3	390.393	-2.165	1	0	in-vitro	GAAFHL
CN([O-])C(=O)SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000005729307	204149137	/nfs/dbraw/zinc/14/91/37/204149137.db2.gz	RITFSVQFPRZDHQ-RNFRBKRXSA-N	-2	3	380.379	-1.962	1	0		GAAFHL
C[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000013540086	560219118	/nfs/dbraw/zinc/21/91/18/560219118.db2.gz	XXOIQKKCASDRHD-JLIMGVALSA-N	-2	3	390.393	-2.165	1	0	in-vitro	GAAFHL
C[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000013540088	560219115	/nfs/dbraw/zinc/21/91/15/560219115.db2.gz	XXOIQKKCASDRHD-QEYWKRMJSA-N	-2	3	390.393	-2.165	1	0	in-vitro	GAAFHL
Nc1nc2c([nH]c(=O)n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000013548131	560219674	/nfs/dbraw/zinc/21/96/74/560219674.db2.gz	MDSQIQSLWQTQDK-UMMCILCDSA-N	-3	3	379.222	-3.276	1	0	in-vitro	GAAFHL
CCN([O-])C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000013814501	207000714	/nfs/dbraw/zinc/00/07/14/207000714.db2.gz	WQKIQOZTTDZDHN-YUMQZZPRSA-N	-2	3	394.406	-1.572	1	0	in-vivo	GAAFHL
N=C1N[C@H]2[C@H](COC(=O)[N-]S(=O)(=O)[O-])N(O)C(=N)N3CCC(O)(O)[C@@]23N1	ZINC000014691900	291092629	/nfs/dbraw/zinc/09/26/29/291092629.db2.gz	ALRRPAKWGUBPBK-PVJDKPRJSA-N	-2	3	395.354	-3.897	1	0	endogenous,in-man	GAAFHL
CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)NC[C@H](O)CP(=O)([O-])[O-]	ZINC000026577045	207315814	/nfs/dbraw/zinc/31/58/14/207315814.db2.gz	UJNJDHKUKLKZBI-QXEWZRGKSA-N	-3	3	383.338	-2.026	1	0		GAAFHL
CC(C)C[C@@H](N)[C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C	ZINC000027421833	207326111	/nfs/dbraw/zinc/32/61/11/207326111.db2.gz	DEDGWGRBYGQEIJ-RSLMWUCJSA-N	-2	3	375.422	-1.094	1	0		GAAFHL
CC(C)C[C@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C	ZINC000027421846	204856169	/nfs/dbraw/zinc/85/61/69/204856169.db2.gz	DEDGWGRBYGQEIJ-UKJIMTQDSA-N	-2	3	375.422	-1.094	1	0		GAAFHL
CCCC1=C([O-])N(CS(=O)(=O)[N-][C@@H](CO)C(=O)OC)S(=O)(=O)N1C	ZINC000029133051	207358659	/nfs/dbraw/zinc/35/86/59/207358659.db2.gz	KRRLRSWUESAQKC-DTWKUNHWSA-N	-2	3	387.436	-2.415	1	0		GAAFHL
O=c1[n-]c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1CNCCS(=O)(=O)[O-]	ZINC000032840981	571746521	/nfs/dbraw/zinc/74/65/21/571746521.db2.gz	XMIFBEZRFMTGRL-SDNRWEOFSA-N	-2	3	397.431	-2.505	1	0	endogenous,in-man	GAAFHL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)CP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000038625406	205037282	/nfs/dbraw/zinc/03/72/82/205037282.db2.gz	MZELNWNOHCESPT-JJNLEZRASA-N	-2	3	388.277	-2.678	1	0		GAAFHL
O=c1ccn([C@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])N=P([O-])([O-])[O-])O2)c(=O)[nH]1	ZINC000038665275	205037322	/nfs/dbraw/zinc/03/73/22/205037322.db2.gz	COFNIXBQVWFHTR-GKROBHDKSA-N	-4	3	387.178	-2.016	1	0	in-vivo	GAAFHL
O=c1[n-]c(CO)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000038964611	205041099	/nfs/dbraw/zinc/04/10/99/205041099.db2.gz	LLDDLVMNCQNXDJ-DPZNGPABSA-N	-3	3	378.234	-2.660	1	0		GAAFHL
O=c1[n-]c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1CNCCS(=O)(=O)[O-]	ZINC000040165382	571760204	/nfs/dbraw/zinc/76/02/04/571760204.db2.gz	XMIFBEZRFMTGRL-TURQNECASA-N	-2	3	397.431	-2.505	1	0	endogenous,in-man	GAAFHL
O=c1[n-]c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1CNCCS(=O)(=O)[O-]	ZINC000040165383	571760320	/nfs/dbraw/zinc/76/03/20/571760320.db2.gz	XMIFBEZRFMTGRL-PKIKSRDPSA-N	-2	3	397.431	-2.505	1	0	endogenous,in-man	GAAFHL
O=c1[n-]c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1CNCCS(=O)(=O)[O-]	ZINC000040165384	571760788	/nfs/dbraw/zinc/76/07/88/571760788.db2.gz	XMIFBEZRFMTGRL-UYAYMFIHSA-N	-2	3	397.431	-2.505	1	0	endogenous,in-man	GAAFHL
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NCCCCC(=O)[O-]	ZINC000049807545	205129766	/nfs/dbraw/zinc/12/97/66/205129766.db2.gz	CXSOIDXNSUJZHQ-HFTJKPBSSA-N	-2	3	390.389	-2.214	1	0		GAAFHL
O=C(CP(=O)([O-])[O-])NC[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=O)[C@H](O)[C@@H]1O	ZINC000084709865	222321767	/nfs/dbraw/zinc/32/17/67/222321767.db2.gz	VTGOWBSKISPZIS-JJNLEZRASA-N	-2	3	389.261	-2.967	1	0		GAAFHL
N=C1N[C@@H]2[C@@H](COC(=O)[N-]S(=O)(=O)[O-])N(O)C(=N)N3CCC(O)(O)[C@@]23N1	ZINC000085847752	291092653	/nfs/dbraw/zinc/09/26/53/291092653.db2.gz	ALRRPAKWGUBPBK-FJNYAOGASA-N	-2	3	395.354	-3.897	1	0	endogenous,in-man	GAAFHL
O=c1[nH]cnc2c1ncn2CC[NH+](CCP(=O)([O-])[O-])CCP(=O)([O-])[O-]	ZINC000095574779	222356105	/nfs/dbraw/zinc/35/61/05/222356105.db2.gz	LNENHWHNQIZOHO-UHFFFAOYSA-N	-3	3	395.249	-1.223	1	0		GAAFHL
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000096095010	209240264	/nfs/dbraw/zinc/24/02/64/209240264.db2.gz	YHOPXCAOTRUGLV-XAMCCFCMSA-N	-3	3	390.349	-3.158	1	0	in-vitro	GAAFHL
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CCP(=O)([O-])[O-])O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000096272820	208299566	/nfs/dbraw/zinc/29/95/66/208299566.db2.gz	YWCWXZOCMORFBO-KFRVFMFJSA-N	-3	3	387.278	-3.296	1	0		GAAFHL
N=C1N[C@@H]2[C@H](COC(=O)[N-]S(=O)(=O)[O-])N(O)C(=N)N3CCC(O)(O)[C@@]23N1	ZINC000196380560	560044536	/nfs/dbraw/zinc/04/45/36/560044536.db2.gz	ALRRPAKWGUBPBK-LBACSGLVSA-N	-2	3	395.354	-4.107	1	0	endogenous,in-man	GAAFHL