Mrv2104 06072104352D          

 14 13  0  0  0  0            999 V2000
    1.2556    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.8063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3168   -0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    1.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6023    2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.8063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5411   -0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.8063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8878   -0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    1.2188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1734    2.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  1  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  8  1  1  0  0  0
  9 10  1  1  0  0  0
 11 12  1  6  0  0  0
 13 14  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001956

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/s2

> <INCHI_KEY>
OXQKEKGBFMQTML-ZZLZBUGDNA-N

> <FORMULA>
C7H16O7

> <MOLECULAR_WEIGHT>
212.198

> <EXACT_MASS>
212.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.105794110059246e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
19.99042367248536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-4.360353790666667

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.13402824100833

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.460608929313874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211733461736

> <JCHEM_POLAR_SURFACE_AREA>
141.61

> <JCHEM_REFRACTIVITY>
44.366099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perseitol

> <JCHEM_VEBER_RULE>
0

$$$$