smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2[O-])[C@@H]2C(=O)N(C(C)C)C(=O)[C@@H]21	ZINC000169293782	206248937	/nfs/dbraw/zinc/24/89/37/206248937.db2.gz	AHUNSMBXSCWDLT-DICRZQGBSA-N	-1	3	374.437	1.916	1	10		FDCFHM
COc1c2c(c3c(c1OC)C(=O)c1c(O)c(C)cc([O-])c1C3=O)OCO2	ZINC000014437931	291040926	/nfs/dbraw/zinc/04/09/26/291040926.db2.gz	JKXHMVHBYLVNJU-UHFFFAOYSA-N	-1	3	358.302	1.928	1	10	biogenic,in-vitro	FDCFHM
CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(N)[nH]c(=O)[n-]c2=O)cc1	ZINC000013118257	220058192	/nfs/dbraw/zinc/05/81/92/220058192.db2.gz	XHVJNXWORGNLJQ-HNENSFHCSA-N	-1	3	366.403	1.091	1	10		FDCFHM
COc1cc(OC)c2c(c1)OC[C@H](OC(=O)c1cc(O)c([O-])c(O)c1)C2	ZINC000013438101	581097666	/nfs/dbraw/zinc/09/76/66/581097666.db2.gz	QEWXEVYMYZMESU-LLVKDONJSA-N	-1	3	362.334	1.981	1	10		FDCFHM
CCOC(=O)c1cc(O)c(OC(=O)c2cc(O)c([O-])c(O)c2)c(O)c1	ZINC000013458798	291037446	/nfs/dbraw/zinc/03/74/46/291037446.db2.gz	RWQUSEBCPMUDRK-UHFFFAOYSA-N	-1	3	350.279	1.611	1	10	biogenic,in-vitro	FDCFHM
COc1cc(OC)c2c(c1)OC[C@@H](OC(=O)c1cc(O)c([O-])c(O)c1)C2	ZINC000013438105	581097683	/nfs/dbraw/zinc/09/76/83/581097683.db2.gz	QEWXEVYMYZMESU-NSHDSACASA-N	-1	3	362.334	1.981	1	10		FDCFHM
[NH3+][C@H](Cc1c[nH]c2c1c([O-])c1c(c2O)C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000028649280	207971746	/nfs/dbraw/zinc/97/17/46/207971746.db2.gz	OCEPXRRCFHTTPW-SNVBAGLBSA-N	-1	3	366.329	1.309	1	10		FDCFHM
CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(N)[nH]c(=O)[n-]c2=O)cc1	ZINC000101475240	209226370	/nfs/dbraw/zinc/22/63/70/209226370.db2.gz	XHVJNXWORGNLJQ-VHEBQXMUSA-N	-1	3	366.403	1.916	1	10		FDCFHM
COc1ccc(-c2nnnn2-c2cc(OC)c(OC)c(OC)c2)c([O-])c1O	ZINC000096914907	222138450	/nfs/dbraw/zinc/13/84/50/222138450.db2.gz	ZRUFFNZUJSJODW-UHFFFAOYSA-N	-1	3	374.353	1.775	1	10		FDCFHM
CC(C)(O)[C@@H]1Cc2c(c(CO)cc3c2C(=O)c2cccc([O-])c2C3=O)O1	ZINC000013383129	291036440	/nfs/dbraw/zinc/03/64/40/291036440.db2.gz	XTQYMYODVMISSX-AWEZNQCLSA-N	-1	3	354.358	1.734	1	10	biogenic,in-vitro	FDCFHM
CC(C)C[C@@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2[O-])[C@H]2C(=O)N(C(C)C)C(=O)[C@@H]21	ZINC000013147082	220059661	/nfs/dbraw/zinc/05/96/61/220059661.db2.gz	AHUNSMBXSCWDLT-QCBUCWTNSA-N	-1	3	374.437	1.916	1	10		FDCFHM
CCOC(=O)c1ccc(O)c(OC(=O)c2cc(O)c([O-])c(O)c2)c1O	ZINC000033831116	291037459	/nfs/dbraw/zinc/03/74/59/291037459.db2.gz	NWBKRKSLGGHRGD-UHFFFAOYSA-N	-1	3	350.279	1.611	1	10	biogenic,in-vitro	FDCFHM
C[N+]1(Cc2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)CCOCC1	ZINC000071316764	221341155	/nfs/dbraw/zinc/34/11/55/221341155.db2.gz	KVSCPAYMEBQGPE-UHFFFAOYSA-O	-1	3	354.382	1.850	1	10		FDCFHM
CC(C)(O)[C@@H]1Oc2c(c3c(cc2CO)C(=O)c2c([O-])cccc2C3=O)[C@@H]1O	ZINC000013383128	291036421	/nfs/dbraw/zinc/03/64/21/291036421.db2.gz	PDGGEMXVDWVFTE-PKOBYXMFSA-N	-1	3	370.357	1.225	1	10	biogenic,in-vitro	FDCFHM
CN(C)C(=O)[C@H]1CCCN(CCC(=O)c2ccc(O)c([O-])c2[N+](=O)[O-])C1	ZINC000013677669	220084575	/nfs/dbraw/zinc/08/45/75/220084575.db2.gz	FSIWJBLLJANEGQ-NSHDSACASA-N	-1	3	365.386	1.379	1	10		FDCFHM
C[NH2+]Cc1c([O-])c2c(cc1OC)C(=O)c1cc(OC)c([O-])c(CO)c1C2=O	ZINC000085486906	291038694	/nfs/dbraw/zinc/03/86/94/291038694.db2.gz	IGQFGWWDBSKFKA-UHFFFAOYSA-N	-1	3	373.361	1.102	1	10	biogenic,in-vitro	FDCFHM