Mrv1652305062022372D          

 19 18  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  1  0  0  0
  5 12  1  6  0  0  0
  6 13  1  6  0  0  0
  7 14  1  6  0  0  0
  3 15  1  1  0  0  0
  4 16  1  1  0  0  0
  5 17  1  6  0  0  0
  6 18  1  6  0  0  0
  7 19  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0109757

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(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/t3-,4+,5-,6+,7+/m0/s1

> <INCHI_KEY>
YPZMPEPLWKRVLD-PJEQPVAWSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.1819

> <EXACT_MASS>
210.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.974651277812853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-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>
43.308099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanal

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109757

> <GENERIC_NAME>
D-Glycero-D-gulo-heptose

$$$$