Mrv1652305062021432D          

 14 13  0  0  1  0            999 V2000
    4.5076   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109722

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC(O)C(O)C(O)C(O)C(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2

> <INCHI_KEY>
YPZMPEPLWKRVLD-UHFFFAOYSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.1819

> <EXACT_MASS>
210.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.089094577525678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5,6,7-hexahydroxyheptanal

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-4.198695505

> <ALOGPS_LOGS>
-0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.872874960059786

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193377535156834

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118561862485

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
43.3081

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-glycero-D-gulo-heptose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109722

> <GENERIC_NAME>
d-Glucoheptose

$$$$