68602
  -OEChem-10051722123D

 31 32  0     1  0  0  0  0  0999 V2000
    2.5909    1.0148   -0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    0.1789    1.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -0.5196   -1.0834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6071   -0.5016   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    0.6506   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.0636   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -1.8565   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    0.6419    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -1.6626    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    1.8959   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.5190    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -1.6713    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -0.5814    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    1.8621    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    1.1315    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    0.1752   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -2.2048   -2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -2.6487   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.7272   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -2.5733    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    1.7484   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    2.7688   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    2.1898   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -0.5433    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -2.5741    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    1.6262   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -1.4497    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    2.6724    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    2.1901   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    1.6692    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    1.9265    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11428

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C1=CN=CN1)C1=CC=CC(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)

> <INCHI_KEY>
CUHVIMMYOGQXCV-UHFFFAOYSA-N

> <FORMULA>
C13H16N2

> <MOLECULAR_WEIGHT>
200.2795

> <EXACT_MASS>
200.131348522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5418212432157336

> <JCHEM_AVERAGE_POLARIZABILITY>
23.111070312687488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.1024790886666667

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.133635484757578

> <JCHEM_PKA_STRONGEST_BASIC>
7.0728219874557645

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
63.33550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$