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
C1CC2(CC=C1)OC(C(O2)c3ccccc3)c4ccccc4
C1CCN(C1)C2=CCCC2
C1CCN(C1)C2=CCCCC2
CC1CCC(C)N1C2=CCCCC2
CC1OC2(CCC=CC2)OC1C
CCCC1CCC(CCC)N1NS(=O)(=O)C
CCOC(=NS(=O)(=O)C)C1C(COC)CCC1COC
CCOC(=NS(=O)(=O)C)C1CCCC1
CCOC(=NS(=O)(=O)C)C1CCCC1COC
BrC1OC2(CCC=CC2)OC1Br
CCOC(=NS(=O)(=O)C)N1C2CCC3(CC(C(C3)c4ccccc4)c5ccccc5)CC21
CCOC(=NS(=O)(=O)C)N1C2CCC3(CC(C)C(C)C3)CC21
CCOC(=NS(=O)(=O)C)N1C2CCC3(CC(COC)C(COC)C3)CC21
CCOC(=NS(=O)(=O)C)N1C2CCC3(CCCC3)CC21
CCOC(=NS(=O)(=O)C)N1C2CS(=O)(=O)CC21
CCOC(=NS(=O)(=O)C)N1CCCC1
CCOC(=NS(=O)(=O)C)N1CCCC1COC
CCOC(=NS(=O)(=O)C)NC1CCC=C1N2C(COC)CCC2COC
CCOC(=NS(=O)(=O)C)NCC(CC=C)N1C(COC)CCC1COC
CCOC(=NS(=O)(=O)C)[N]1=NNC2CCCC21N3C(COC)CCC3COC
CCOC(=O)N=[N]=NC1CCCCC1=O
CCOC(=O)NC1CCCCC1=O
CCOC(=O)NN1CCCC1COC
CCOC(=O)NN1CCCC1N=[N]=NC(=O)OCC
CCOC(NS(=O)(=O)C)N=C(C1CCCC1)N2CCCC2
CCOC(NS(=O)(=O)C)N=C(C1CCCC1)N2CCCC2COC
COCC1CCC(COC)N1C2=CCCC2
COCC1CCC(COC)N1C2=CCCCC2
COCC1CCCN1C2=CCCC2
COCC1CCCN1C2=CCCCC2
COCC1OC2(CCC=CC2)OC1COC
CS(=O)(=O)N=C(O)NC1CCCC1=O
O=S1(=O)CC=CC1
No SMILES