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
CN1C2CC(CC1C3OC32)OC(=O)C(CO)c4ccccc4
CN1C2CCC1(O)CC(C2)OC(=O)c3ccccc3
CN1C2CCC1(O)CC(O)C2
CN1C2CCC1(O)CCC2
C[N+]1(O)C2CC(O)CC1C=C2
OC1C2CCC(O)(N2)C(O)C1O
OC1CC2(O)NC1C(O)C(O)C2O
OC1CC2(O)NC1CC(O)C2O
OC1CC2CCC(O)(N2)C1O
CC1C2CC(CC1C=C2)OC(=O)C(CO)c3ccccc3