DTP / 2D and 3D Structural InformationThe NCI has collected information on almost half a million structures in the past forty years. The following collections of structural information are freely available.
Plated Compounds 3D coordinates in MDL sd file format -
Approximately 140,000 compounds
- Compressed file Caution: This file is approximately 75MB.
- Diversity Set 3D coordinates in MDL SD file format - Approximately 1990 compounds - 1.2Mb
- Mechanistic Set coordinates in MDL SD file format - Approximately 800 compounds
- Cancer Screened
- AIDS screened
- SMILES Strings for 237,771 Compounds
- 2D Coordinates in MDL SDfile format - March 2012 release, 273885 compounds. 64 MB compressed, uncompresses to 648 MB