Mrv0541 05041404442D          

 17 17  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  6  0  0  0
 13  8  1  0  0  0  0
  2 14  1  6  0  0  0
  3 15  1  1  0  0  0
  4 16  1  6  0  0  0
  5 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02376

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C(NO)=N[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1

> <INCHI_KEY>
VBXHGXTYZGYTQG-SQOUGZDYSA-N

> <FORMULA>
C6H12N2O5

> <MOLECULAR_WEIGHT>
192.1699

> <EXACT_MASS>
192.074621504

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.022707984884457865

> <JCHEM_AVERAGE_POLARIZABILITY>
17.485356021423733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-3.342954004

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37007550989858

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.420775908999225

> <JCHEM_PKA_STRONGEST_BASIC>
5.366243236855065

> <JCHEM_POLAR_SURFACE_AREA>
125.54000000000002

> <JCHEM_REFRACTIVITY>
51.16519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02376

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01630

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-gluconhydroximo-1,5-lactam

$$$$