Mrv0541 07241320172D
11 11 0 0 0 0 999 V2000
-0.7661 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4805 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7661 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0516 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 2.8875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.1950 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9095 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
2 7 1 1 0 0 0
7 8 1 0 0 0 0
3 9 1 6 0 0 0
4 10 1 1 0 0 0
6 11 1 4 0 0 0
M END
> <DATABASE_ID>
MMDBc0054165
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1
> <INCHI_KEY>
PMMURAAUARKVCB-CERMHHMHSA-N
> <FORMULA>
C6H12O5
> <MOLECULAR_WEIGHT>
164.1565
> <EXACT_MASS>
164.068473494
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
15.289794220314045
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
> <ALOGPS_LOGP>
-2.54
> <JCHEM_LOGP>
-2.031901155
> <ALOGPS_LOGS>
0.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.16834609748678
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.294304229799053
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9809323333536977
> <JCHEM_POLAR_SURFACE_AREA>
90.15
> <JCHEM_REFRACTIVITY>
34.412699999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.84e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-D-glucose
> <JCHEM_VEBER_RULE>
0
$$$$