smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(C#CC2(O)CCCCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000003779684	581095933	/nfs/dbraw/zinc/09/59/33/581095933.db2.gz	OUCLCSGSTIHYBH-BGIGGGFGSA-N	0	0	417.466	-0.153	10	30		HBEERN
C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@H]3C(=C)CC[C@@H]12	ZINC000004098208	291161545	/nfs/dbraw/zinc/16/15/45/291161545.db2.gz	OIOLZODVFMMERF-GHSWTDDMSA-N	0	0	408.447	-0.188	10	30	biogenic,in-vitro	HBEERN
CC(=O)N[C@H]1/C(=N/OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000022046530	519699846	/nfs/dbraw/zinc/69/98/46/519699846.db2.gz	PMNZTSIWBRXCQW-FBYXEVOUSA-N	0	0	402.356	-0.807	10	30	in-vitro	HBEERN
C=CCOC(=O)[C@@H](CSC(=O)[C@]1([C@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)NC(C)=O	ZINC000022061815	518975143	/nfs/dbraw/zinc/97/51/43/518975143.db2.gz	RYUOBJYLYRDIEH-WZAMWMSYSA-N	0	0	416.496	-0.637	10	30	in-vitro	HBEERN
C=CCOC(=O)[C@@H](CSC(=O)[C@@]1([C@H](O)C(C)C)NC(=O)[C@H](C)[C@@H]1O)NC(C)=O	ZINC000022061818	518975438	/nfs/dbraw/zinc/97/54/38/518975438.db2.gz	RYUOBJYLYRDIEH-CXFBDPRYSA-N	0	0	416.496	-0.637	10	30	in-vitro	HBEERN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O	ZINC000028974155	518659141	/nfs/dbraw/zinc/65/91/41/518659141.db2.gz	WXIZMFKMNALSKU-BWCLEITDSA-N	0	0	422.474	-0.081	10	30		HBEERN
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1C(F)(F)C(F)(F)C(F)(F)F	ZINC000032219849	527434951	/nfs/dbraw/zinc/43/49/51/527434951.db2.gz	FAODJOVFCLFVEG-MNCSTQPFSA-N	0	0	412.214	-0.563	10	30		HBEERN
[N-]=[N+]=Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(I)n1	ZINC000077272085	569391226	/nfs/dbraw/zinc/39/12/26/569391226.db2.gz	UOWNPQVAMKIPHL-UUOKFMHZSA-N	0	0	419.139	-0.016	10	30	in-vitro	HBEERN
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000238761665	291164067	/nfs/dbraw/zinc/16/40/67/291164067.db2.gz	PMGQCIZHFNQTAO-LWJKYDNQSA-N	0	0	412.479	-0.018	10	30		HBEERN
CC(=O)N[C@@H]1C(=NOC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000255994808	519688180	/nfs/dbraw/zinc/68/81/80/519688180.db2.gz	PMNZTSIWBRXCQW-CBBWQLFWSA-N	0	0	402.356	-0.807	10	30		HBEERN