HMDB01062.mol
  Mrv0541 02231218542D          

 19 19  0  0  0  0            999 V2000
   -0.7701    0.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7702   -0.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0542   -0.4152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6636   -0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    1.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0535    2.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845   -0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845    1.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    3.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -2.4772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -3.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -2.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -2.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03951

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1

> <INCHI_KEY>
BRGMHAYQAZFZDJ-RTRLPJTCSA-N

> <FORMULA>
C8H16NO9P

> <MOLECULAR_WEIGHT>
301.1877

> <EXACT_MASS>
301.056267627

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.918544687579514

> <JCHEM_AVERAGE_POLARIZABILITY>
25.799073991001592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-3.3441404429999997

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248988511813621

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2238653768211925

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5727737182052537

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
57.8976

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03951

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00050

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-acetyl-D-glucosamine-6-phosphate

> <SYNONYMS>
2-acetamido-2-deoxy-6-O-phosphono-D-glucopyranose

$$$$