Mrv0541 05041407452D          

 20 19  0  0  1  0            999 V2000
    8.3013    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1579    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4434    1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7289    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8724    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    1.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    1.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  5  9  1  6  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
  4 12  1  6  0  0  0
  6 13  1  1  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
  4 16  1  6  0  0  0
  5 17  1  6  0  0  0
  6 18  1  1  0  0  0
  7 19  1  6  0  0  0
  8 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02787

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4-,5+,6+,7+,8+/m0/s1

> <INCHI_KEY>
OUBSZQOZVSSBQR-SLBCVNJHSA-N

> <FORMULA>
C8H19NO6

> <MOLECULAR_WEIGHT>
225.2396

> <EXACT_MASS>
225.121237345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8481109018951626

> <JCHEM_AVERAGE_POLARIZABILITY>
22.21705534282447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-5-{[(1S)-1-hydroxyethyl]amino}hexane-1,2,3,4,6-pentol

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-3.754788437666667

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.696247932832618

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.784081731029426

> <JCHEM_PKA_STRONGEST_BASIC>
7.74690950924978

> <JCHEM_POLAR_SURFACE_AREA>
133.41

> <JCHEM_REFRACTIVITY>
50.77979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02787

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02197

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Acetylmannosaminitol

$$$$