ECHET96 Search CD[Article]

Molecules Acquired...

These molecules were captured from the images and molecular files supplied with this paper. The Daylight toolkit was used for the storage and analysis, I would like to thank Daylight Chemical Information Systems, Inc. for the use of their software during my thesis. Most of the molecules in the conference were in a 2-dimensional format in the form of gifs, thus the best molecular format was the SMILES.

The 3-dimensional models of the SMILES were created using RUBICON and TDT2MOL from Daylight Chemical Information Systems, Inc. Stereo-chemistry was completely ignored. RUBICON did not parse molecules with R groups (* atom in SMILES) unless the R group was subsituted with 21F and a minor hack in TDT2MOL to recognise the fluorines.

Chris Leach 15 Jan 1997

MDL MOLfileSmiles
C1CCC2(CC1)CCCNCC2
C1CCC2(CC1)CCc3c(C2)[nH]c4ccccc34
Nc1ncnc2sc3CC4(CCCCC4)CCc3c12
O=C1C=CC2(CCCCC2)C=C1
O=C1CCC2(CCCCC2)C=C1
O=C1CCC2(CCCCC2)CC1
O=CC1CCCCC1
O=c1n2CCCc2nc3sc4CC5(CCCCC5)CCc4c13
Oc1ccc2CCCCCc2c1
*c1sc2CC3(CCCCC3)CCc2c1*21F]21F]
C1CCC2(CC1)CCC3CCCCC3C2