Applications - Design and Use of Relational Databases in Chemistry - page 172

Fc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1|haloperidol
CN(C)CCCN1c2ccccc2CCc2ccccc12|imipramine
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1|phenobarbital
CCN(CC)CCNC(=O)c1ccc(N)cc1|procainamide
OC(CNC(C)C)COc1cccc2ccccc12|propranolol
CCCCNc1ccc(cc1)C(=O)OCCN(C)C|tetracaine
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC|trimethoprim
Coc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC|verapamil
The pubtest schema was created using the first 25,000 substances from
pubchem, namely Substance_00000001_00025000.sdf available from the
PubChem project. 5
References
1. Kündig, E.P., García, A.E., Lomberget, T., and Bernardinelli, G. 2006.
Rediscovery, isolation, and asymmetric reduction of 1,2,3,4-tetrahydronaph-
thalene-1,4-dione and studies of its [Cr(CO)3] complex. Angew. Chem. Internat.
Ed. 45(1):98-101.
2. Pubchem at http://ncbi.nih.gov/pubchem/ (accessed April 18, 2008).
3. Porter, J.R., Archibald, S.C., and Brown, J.A. 2003. Dehydrophenylalanine
derivatives as VLA-4 integrin antagonists. Bioorg. Med. Chem. Lett.
13(5):805-808.
4. Marvin. http://www.chemaxon.com/ (accessed April 18, 2008).
5. FTP directory /pubchem at ftp.ncbi.nih.gov. 2008: pubchem. ftp://ftp.ncbi.
nih.gov/pubchem/ (accessed April 18, 2008).