DTP / 2D and 3D Structural Information
The NCI has collected information on almost half a million structures in the past forty years. The following
collections of structural information are freely available.
- NCI 127K Connection Tables - Approximately 127,000 connection tables ( no coordinates, 2D or 3D ). CAS
Registry Number is included for all compounds, but no biological data.
- Readme file
- Compressed file Caution: This file is 11MB and uncompresses to almost 200MB
- Corina built NCI 127K - Prof. Gasteiger's group used their program Corina to convert the connection tables above into 3D
structures and generously agreed to distribute the result.
- Readme file
- Compressed file Caution: This file is 35MB and uncompresses to almost 200MB
-
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 format - 57 MB compressed. uncompresses to 514 MB