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Life Science Database Archive
LigandBox

Compounds of Namiki

Data detail

info Data name Compounds of Namiki
info DOI 
info Version 
V4
V3
V2
V1-
info 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.

info Data file 
File name:
Namiki_Single.mol2.gz (Mol2 format)
File URL:
https://dbarchive.biosciencedbc.jp/data/ligandbox/LATEST/Namiki_Single.mol2.gz
File size:
6GB
File name:
Namiki_Multiple.mol2.gz （Mol2 format）
File URL:
https://dbarchive.biosciencedbc.jp/data/ligandbox/LATEST/Namiki_Multiple.mol2.gz
File size:
8.8GB
File name:
Namiki_Single.sdf.gz （SDF format）
File URL:
https://dbarchive.biosciencedbc.jp/data/ligandbox/LATEST/Namiki_Single.sdf.gz
File size:
17GB
File name:
Namiki_Multiple.sdf.gz （SDF format）
File URL:
https://dbarchive.biosciencedbc.jp/data/ligandbox/LATEST/Namiki_Multiple.sdf.gz
File size:
22GB
File name:
ligandbox_namiki.zip (CSV format)
File URL:
https://dbarchive.biosciencedbc.jp/data/ligandbox/LATEST/ligandbox_namiki.zip
File size:
542 MB
info Simple search URL 
info Data acquisition method 

Provided by Namiki Shoji Co.,Ltd.

info Data analysis method -
info Number of data entries 

5,434,894 entries

Data itemDescription
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