Mrv0541 02241201532D          

 23 23  0  0  1  0            999 V2000
    7.8809   -7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5928   -8.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5875   -9.0579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2993   -9.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0164   -9.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0216   -8.2421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3098   -7.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7386   -7.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7439   -7.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4609   -6.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4662   -5.7762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1832   -5.3683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1885   -4.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7544   -5.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1728   -7.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0321   -6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376   -5.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -9.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2941  -10.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705   -9.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1639   -8.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8951   -5.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9056   -4.1354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  6  0  0  0
  4  5  1  0  0  0  0
  4 19  1  1  0  0  0
  5  6  1  0  0  0  0
  5 18  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 12 13  1  0  0  0  0
 16 17  2  0  0  0  0
 12 22  1  1  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011742

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
PZDOWFGHCNHPQD-OQPGPFOOSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.01802724419641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal

> <ALOGPS_LOGP>
-2.76

> <JCHEM_LOGP>
-5.339196208666666

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.297983543367408

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.81097949445139

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083708943893

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
69.7589

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kojibiose

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011742

> <GENERIC_NAME>
Kojibiose

$$$$