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About This Database

Compounds of Namiki

Data description
Data name
Compounds of Namiki
DOI
10.18908/lsdba.nbdc00551-001.V004
Description of data contents
It is compound data provided by Namiki Shoji Co.,Ltd. (Oct. 2017). They are assembled on assembled on a file in Mol2 format. SDF file is  from Mol2 file. Comments in Mol2 format are extracted to another CSV file. They can be searched in simple search.
Data file
File name :
Namiki_Single.mol2.gz (Mol2 format)
File URL :
File size :
6GB
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

"ture" 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

SDF_FILE

URL of sdf file for the etntry