7510
  -OEChem-10051720293D

 15 15  0     0  0  0  0  0  0999 V2000
    2.7396    0.0283   -0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    1.2111   -0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.0128    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    0.0108    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -1.2156    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    1.1624    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -1.2065   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145    0.0222   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    0.8961    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -0.8668    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -2.1648    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    2.1326    0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -2.1318   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808    0.0837   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.6749   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

> <INCHI_KEY>
MVQVNTPHUGQQHK-UHFFFAOYSA-N

> <FORMULA>
C6H7NO

> <MOLECULAR_WEIGHT>
109.1259

> <EXACT_MASS>
109.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005324452425461817

> <JCHEM_AVERAGE_POLARIZABILITY>
11.227756199860895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(pyridin-3-yl)methanol

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.011776378333333407

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.690153284532906

> <JCHEM_PKA_STRONGEST_BASIC>
4.728595177886644

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
30.716999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$