smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[n-]c1=O	ZINC000002746415	568806233	/nfs/dbraw/zinc/80/62/33/568806233.db2.gz	PITQUPDYPIREON-UHFFFAOYSA-N	-1	0	413.437	-1.477	50	0		HAAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@H]([NH3+])C(=O)[O-])[C@H]2SC1	ZINC000003871994	568869222	/nfs/dbraw/zinc/86/92/22/568869222.db2.gz	HOKIDJSKDBPKTQ-DRCTWCGVSA-N	-1	0	415.424	-1.130	50	0	biogenic,world	HAAARM
Cn1[nH+]c(N)c2cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c3ncnc1c23	ZINC000003916663	557503385	/nfs/dbraw/zinc/50/33/85/557503385.db2.gz	URLYINUFLXOMHP-HTVVRFAVSA-N	-1	0	400.288	-1.371	50	0	investigational	HAAARM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])[C@H]2SC1	ZINC000003977881	569060697	/nfs/dbraw/zinc/06/06/97/569060697.db2.gz	HOKIDJSKDBPKTQ-GLXFQSAKSA-N	-1	0	415.424	-1.130	50	0	biogenic,world	HAAARM
O=c1[n-]c(=O)c(Sc2nc3c(nc[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n[nH]1	ZINC000006142274	569014336	/nfs/dbraw/zinc/01/43/36/569014336.db2.gz	YIARQZNWUTYCAO-OVKQFXDSSA-N	-1	0	411.356	-3.346	50	0		HAAARM
O=c1[n-]c(=O)c(Sc2nc3c(nc[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)n[nH]1	ZINC000006142276	569014381	/nfs/dbraw/zinc/01/43/81/569014381.db2.gz	YIARQZNWUTYCAO-DYJSEYNVSA-N	-1	0	411.356	-3.346	50	0		HAAARM
CC(=O)OC[C@H]1O[C@@H](c2nnn[n-]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000008626833	569389946	/nfs/dbraw/zinc/38/99/46/569389946.db2.gz	VKNLELDKGFXCBY-MBJXGIAVSA-N	-1	0	400.344	-1.002	50	0		HAAARM
Cn1c2nc(Nc3ccc(S(N)(=O)=O)cc3)n(CC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000011693985	559188079	/nfs/dbraw/zinc/18/80/79/559188079.db2.gz	LUZUDWRUMVQOGY-UHFFFAOYSA-N	-1	0	408.396	-1.091	50	0		HAAARM
CC(=O)OC[C@H]1O[C@@H](c2nnn[n-]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000012339479	558385993	/nfs/dbraw/zinc/38/59/93/558385993.db2.gz	VKNLELDKGFXCBY-RKQHYHRCSA-N	-1	0	400.344	-1.002	50	0		HAAARM
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2c(-c3nnn(C)n3)cnn2C)n1	ZINC000031318699	291157321	/nfs/dbraw/zinc/15/73/21/291157321.db2.gz	MAHPNPYYQAIOJN-UHFFFAOYSA-N	-1	0	424.403	-1.072	50	0	endogenous,in-man	HAAARM
O=C(c1n[nH]c(=O)[n-]1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1	ZINC000040150370	571198809	/nfs/dbraw/zinc/19/88/09/571198809.db2.gz	PBJJQBDGADVUDF-UHFFFAOYSA-N	-1	0	423.455	-1.111	50	0		HAAARM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])N2CCOCC2)[C@@H](O)[C@H]1O	ZINC000059207431	558932478	/nfs/dbraw/zinc/93/24/78/558932478.db2.gz	XXDDQPLHHUHJOU-IDTAVKCVSA-N	-1	0	416.331	-1.523	50	0	in-vitro	HAAARM
COC(=O)c1cnc(NCCc2n[nH]c(=O)[n-]2)c(S(=O)(=O)N2CCOCC2)c1	ZINC000072307655	559157712	/nfs/dbraw/zinc/15/77/12/559157712.db2.gz	XEFWVECLJFHFKD-UHFFFAOYSA-N	-1	0	412.428	-1.045	50	0		HAAARM
O=C([O-])CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O	ZINC000083254004	559051773	/nfs/dbraw/zinc/05/17/73/559051773.db2.gz	IAJVEYLYYHOZEY-UHFFFAOYSA-N	-1	0	416.427	-1.041	50	0		HAAARM
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](NC(C)=O)[C@H](C)O[C@@H](CO)[C@H]2O)O[C@H]1C(=O)[O-]	ZINC000202899088	1071701584	/nfs/dbraw/zinc/70/15/84/1071701584.db2.gz	GAIWTPWLGYKINJ-CMGCKYJISA-N	-1	0	409.388	-3.437	50	0		HAAARM
CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](NC(C)=O)[C@H](C)O[C@H](CO)[C@H]2O)O[C@H]1C(=O)[O-]	ZINC000202899116	1071701554	/nfs/dbraw/zinc/70/15/54/1071701554.db2.gz	GAIWTPWLGYKINJ-CRPMFFSXSA-N	-1	0	409.388	-3.437	50	0		HAAARM
O=C([O-])[C@H](O)[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000230074940	568716634	/nfs/dbraw/zinc/71/66/34/568716634.db2.gz	VMFQINVNGDHGDI-ZNOPXVRYSA-N	-1	0	414.108	-2.794	50	0		HAAARM
O=C([O-])[C@H](O)[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)[C@H](O)[C@H]1O	ZINC000253529594	568754163	/nfs/dbraw/zinc/75/41/63/568754163.db2.gz	VMFQINVNGDHGDI-FBXMPTEYSA-N	-1	0	414.108	-2.382	50	0		HAAARM
O=C([O-])[C@H](O)[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O	ZINC000253529595	568754180	/nfs/dbraw/zinc/75/41/80/568754180.db2.gz	VMFQINVNGDHGDI-OKTNJRDYSA-N	-1	0	414.108	-2.382	50	0		HAAARM
CO[C@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@H](NC(C)=O)[C@H](C)O[C@H](CO)[C@H]2O)O[C@H]1C(=O)[O-]	ZINC000606302627	1071643118	/nfs/dbraw/zinc/64/31/18/1071643118.db2.gz	GAIWTPWLGYKINJ-GYMGKMFYSA-N	-1	0	409.388	-3.437	50	0		HAAARM
CO[C@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@H](NC(C)=O)[C@H](C)O[C@@H](CO)[C@H]2O)O[C@H]1C(=O)[O-]	ZINC000606302633	1071643111	/nfs/dbraw/zinc/64/31/11/1071643111.db2.gz	GAIWTPWLGYKINJ-RZHVEMHUSA-N	-1	0	409.388	-3.437	50	0		HAAARM