56032
  -OEChem-10051722163D

 28 29  0     0  0  0  0  0  0999 V2000
    2.7433   -0.9625   -0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    0.4997    1.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603    0.3707   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    0.1512   -1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -0.7047   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -0.4738    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    0.1014   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    1.6770   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -2.1053   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    0.8325    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    1.9078    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -1.6073    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.9921    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -0.6788    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -0.7436   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    0.9724   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    2.5258   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697   -2.2286   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.8656    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -2.3578   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    1.0308    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    2.9250    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -2.2812    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -2.1626    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -1.2509    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -1.8064   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    1.9631    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -1.3677    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11556

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C)C(CC2=CN=CN2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)

> <INCHI_KEY>
RHDJRPPFURBGLQ-UHFFFAOYSA-N

> <FORMULA>
C12H14N2

> <MOLECULAR_WEIGHT>
186.253

> <EXACT_MASS>
186.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5830659141969119

> <JCHEM_AVERAGE_POLARIZABILITY>
21.1670116442259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2,3-dimethylphenyl)methyl]-1H-imidazole

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.7375062623333335

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.261831991098738

> <JCHEM_PKA_STRONGEST_BASIC>
7.14565089708393

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
58.863899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$