smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)C[C@@H]1CCCN1C3	ZINC000004098809	204026696	/nfs/dbraw/zinc/02/66/96/204026696.db2.gz	SSEUDFYBEOIWGF-AWEZNQCLSA-N	0	3	393.483	4.548	40	5	biogenic,in-vitro	GJBBHN
O=[N+]([O-])c1ccc(NCCNCc2cccc(OCc3ccc(F)cc3)c2)cc1	ZINC000008418413	230863589	/nfs/dbraw/zinc/86/35/89/230863589.db2.gz	BNAUBBSWZVCBAI-UHFFFAOYSA-N	0	3	395.434	4.515	40	5		GJBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(F)cc3)o2)c(Cl)c1	ZINC000007524395	570868299	/nfs/dbraw/zinc/86/82/99/570868299.db2.gz	VPODBGHLHVQILP-UHFFFAOYSA-N	0	3	389.814	4.849	40	5		GJBBHN
CCCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)C[C@@H](C)O	ZINC000005837934	204153391	/nfs/dbraw/zinc/15/33/91/204153391.db2.gz	LDKULCXSHMBMDR-QGZVFWFLSA-N	0	3	398.572	4.618	40	5		GJBBHN
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1OC)C[C@H]1CCCN1C3	ZINC000000900098	560179471	/nfs/dbraw/zinc/17/94/71/560179471.db2.gz	YFEPHJVWLFGWKH-CQSZACIVSA-N	0	3	393.483	4.548	40	5	biogenic,in-vitro	GJBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccccc2F)cc1	ZINC000008435773	230864798	/nfs/dbraw/zinc/86/47/98/230864798.db2.gz	LQHKOMMNQKMTQG-UHFFFAOYSA-N	0	3	395.434	4.515	40	5		GJBBHN
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CCCC[C@@H]2C1	ZINC000004098776	204026456	/nfs/dbraw/zinc/02/64/56/204026456.db2.gz	RSHYSOGXGSUUIJ-OAHLLOKOSA-N	0	3	377.484	4.929	40	5	biogenic,in-vitro	GJBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccccc3F)o2)c(Cl)c1	ZINC000007524321	570868308	/nfs/dbraw/zinc/86/83/08/570868308.db2.gz	XAXMRVPZDNYZCZ-UHFFFAOYSA-N	0	3	389.814	4.849	40	5		GJBBHN
CCN(CC)C[C@H](OC(C)=O)c1ccc2ccc3ccc(OC(C)=O)cc3c2c1	ZINC000006382424	570478744	/nfs/dbraw/zinc/47/87/44/570478744.db2.gz	CQEYFYDSZBGCCW-DEOSSOPVSA-N	0	3	393.483	4.864	40	5		GJBBHN
CCCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)C[C@H](C)O	ZINC000004522851	204051353	/nfs/dbraw/zinc/05/13/53/204051353.db2.gz	LDKULCXSHMBMDR-KRWDZBQOSA-N	0	3	398.572	4.618	40	5		GJBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(F)c(Cl)c3)o2)cc1	ZINC000007365360	570833969	/nfs/dbraw/zinc/83/39/69/570833969.db2.gz	GOXANEKXNXRUMT-UHFFFAOYSA-N	0	3	389.814	4.849	40	5		GJBBHN
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(CN2CCCCC2)cc1	ZINC000017081796	570926911	/nfs/dbraw/zinc/92/69/11/570926911.db2.gz	HFODKHCSUNENMT-YRNVUSSQSA-N	0	3	399.878	4.886	40	5		GJBBHN
CCn1c2ccccc2c2cc(CNCCNc3ccc([N+](=O)[O-])cc3)ccc21	ZINC000006871182	570661974	/nfs/dbraw/zinc/66/19/74/570661974.db2.gz	GPUHWMXZFYGJFW-UHFFFAOYSA-N	0	3	388.471	4.924	40	5		GJBBHN
O=C(c1ccccc1)[C@H]1[C@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N12	ZINC000012062432	221146379	/nfs/dbraw/zinc/14/63/79/221146379.db2.gz	QFIBSOSDWWBSFK-UARRHKHWSA-N	0	3	396.446	4.583	40	5		GJBBHN
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CCCC[C@H]2C1	ZINC000014947646	221319355	/nfs/dbraw/zinc/31/93/55/221319355.db2.gz	RSHYSOGXGSUUIJ-HNNXBMFYSA-N	0	3	377.484	4.929	40	5		GJBBHN
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1OC)C[C@@H]1CCCN1C3	ZINC000000608124	212164039	/nfs/dbraw/zinc/16/40/39/212164039.db2.gz	YFEPHJVWLFGWKH-AWEZNQCLSA-N	0	3	393.483	4.548	40	5	biogenic,in-vitro	GJBBHN
CCN(CC)C[C@@H](OC(C)=O)c1ccc2ccc3ccc(OC(C)=O)cc3c2c1	ZINC000001594891	212250756	/nfs/dbraw/zinc/25/07/56/212250756.db2.gz	CQEYFYDSZBGCCW-XMMPIXPASA-N	0	3	393.483	4.864	40	5		GJBBHN
c1ccc(N2CCN(Cn3c4ccccc4c4nc5ccccc5nc43)CC2)cc1	ZINC000039379175	570444613	/nfs/dbraw/zinc/44/46/13/570444613.db2.gz	BJBHKPFMMGNUHZ-UHFFFAOYSA-N	0	3	393.494	4.517	40	5		GJBBHN