Mrv0541 02231215462D
10 10 0 0 1 0 999 V2000
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 6 0 0 0
4 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
2 10 1 0 0 0 0
M END
> <DATABASE_ID>
DB01841
> <DATABASE_NAME>
drugbank
> <SMILES>
C[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1
> <INCHI_KEY>
InChIKey=BJBURJZEESAQPG-JGWLITMVSA-N
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
14.692288219305276
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_EXACT_MASS>
148.073558872
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C6H12O4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,6R)-6-methyloxane-2,3,4-triol
> <ALOGPS_LOGP>
-1.79
> <JCHEM_LOGP>
-1.1953345703333336
> <ALOGPS_LOGS>
0.79
> <JCHEM_MASS>
148.1571
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.28583973185263
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.330228636425488
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2520237828894922
> <JCHEM_POLAR_SURFACE_AREA>
69.92
> <JCHEM_REFRACTIVITY>
33.282599999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.04e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,6-dideoxyglucose
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB01841
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
4,6-Dideoxyglucose
$$$$