445615
  -OEChem-10051719543D

 22 23  0     1  0  0  0  0  0999 V2000
   -1.8130   -0.2593    1.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    0.8438   -1.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -1.8429   -1.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.8010    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -1.0924    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.4022    0.4813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6403    0.9847   -0.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5340   -1.3073    0.1248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3180    1.6944    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.5696    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.1690    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -0.0193    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479   -0.8926    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    1.6170    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711   -2.1414    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1341    2.5068   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274    2.1018    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    2.2016    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.0919    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    0.3382   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -0.1572    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -2.5005   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02374

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QMHSBFMMOLGPGR-NGJCXOISSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(O)CN2C=CN=C2[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m1/s1

> <INCHI_KEY>
QMHSBFMMOLGPGR-NGJCXOISSA-N

> <FORMULA>
C7H10N2O3

> <MOLECULAR_WEIGHT>
170.1659

> <EXACT_MASS>
170.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.020459853397501594

> <JCHEM_AVERAGE_POLARIZABILITY>
16.150056311757844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S,8S)-5H,6H,7H,8H-imidazo[1,2-a]pyridine-6,7,8-triol

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-1.8359699963333334

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.598786051093644

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.330845487436186

> <JCHEM_PKA_STRONGEST_BASIC>
5.319988676729662

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
39.753699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$