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About This Database

Compounds of Namiki(Multiple Conformer)

Data description
Data name
Compounds of Namiki(Multiple Conformer)
DOI
10.18908/lsdba.nbdc00551-002.V003
Description of data contents
Compounds provided by Namiki Shoji Co.,Ltd. (Oct. 2017). All conformers are included in it. They are assembled on a file in Mol2 format. Comments in Mol2 format are extracted to another CSV file. They can be searched in simple search.
Data file
File name :
ligandbox_namiki.zip (CSV format)
File URL :
File size :
495MB
Simple search URL
https://togodb.biosciencedbc.jp/togodb/view/ligandbox_namiki#en
Data acquisition method

Provided by Namiki Shoji Co.,Ltd.

Data analysis method

-

Number of data entries

5,434,894 entries

Data detail
Data item Description
LIGANDBOX_ID

ID in LigandBox

SINGLE

"TRUE" if the entry is extacted as single conformer, else "FALSE".

SOURCE

Source of this compound

SOURCE_ID

ID in the source

MOLECULAR_FORMULA

Molecular formula

MOLECULAR_WEIGHT

Molecular weight

MOLECULAR_CHARGE

Molecular charge

NUM_OF_DONOR

Number of hydrogen bond donors

NUM_OF_ACCEPTOR

Number of hydrogen bond acceptors

NUM_OF_CHIRAL_ATOMS

Number of chiral atoms

TPSA

Topological Polar Surface Area

HOMO

Highest Occupied Molecular Orbital energy

LUMO

Lowest Unoccupied Molecular Orbital energy

LOGP

Partition coefficient

LOGS

Solubility

INCHI

InChI

INCHI_KEY

InChIKey

MOL2_FILE

URL of mol2 file for the entry