Acquired Molecules...

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 MOLfile	Smiles
	CCOC(=O)c1c[nH]cc(C(=O)OCC)c1=O
	Cn1cc(cnc1=O)N(=O)=O
	Cn1cccnc1=O
	Cn1cncc(N(=O)=O)c1=O
	Cn1cnccc1=O
	CN1C2C(C(C(C(=O))C(=C2)O)C(C1=O)[N-](=O)=O)N(=O)=OO)=OO)=O
	CCOC(=O)C(C1N=C([O-])N(C)C=C1N(=O)=O)C(=O)C
	C(=O)c1c[nH]cc(C(=O))c1=Oc1=Oc1=O
	Oc1c(cc(cc1C(=O))N(=O)=O)C(=O)21F]21F]
	Oc1c()cc(cc1C(=O))N(=O)=OO)=OO)=O
	CN1CC(C2NC1C()C(=O)C2C(=O))N(=O)=[O-][O-][O-]
	CN1CC(C2NC1C()C(=O)C2)N(=O)=OO)=OO)=O