Mrv0541 05041406242D
16 16 0 0 1 0 999 V2000
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 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
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 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
-0.7145 1.2375 0.0000 O 0 0 0 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
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 1.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 1 1 0 0 0 0
3 8 1 6 0 0 0
4 9 1 1 0 0 0
10 5 2 0 0 0 0
6 11 1 1 0 0 0
12 2 1 0 0 0 0
12 6 1 0 0 0 0
2 13 1 6 0 0 0
3 14 1 1 0 0 0
4 15 1 6 0 0 0
6 16 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0054163
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1
> <INCHI_KEY>
FYWIDDXZIOQEQU-KAQMDTKVSA-N
> <FORMULA>
C6H10O6
> <MOLECULAR_WEIGHT>
178.14
> <EXACT_MASS>
178.047738052
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
15.628051107567268
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-one
> <ALOGPS_LOGP>
-2.13
> <JCHEM_LOGP>
-2.3940680066666666
> <ALOGPS_LOGS>
0.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.279475913734766
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.982106655293745
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9816449166499863
> <JCHEM_POLAR_SURFACE_AREA>
107.22
> <JCHEM_REFRACTIVITY>
35.250099999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.98e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
D-arabino-hexopyranos-2-ulose
> <JCHEM_VEBER_RULE>
0
$$$$