899323
  -OEChem-09122312273D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.8356   -1.0457   -0.2173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    1.1300    0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -0.0312   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.0030    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    1.0412    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.2447   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761   -1.3893    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640    1.1571   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -1.1370    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    0.0493    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    1.1833   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.1109    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    0.0760    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   -0.6919   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370    0.6707    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -1.4245   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    1.3595    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5373   -0.7228   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479    0.6444    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    0.9946    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9588    2.0580    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    0.8868    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328    1.2384   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079    0.1939   -1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.4916   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713   -1.3353    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.6486    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -2.2110   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    2.0532   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -2.0634    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.0968   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -2.0072    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -1.9729   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251   -2.4856   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    2.4217    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4801   -1.2526   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4976    1.1623    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18108

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2/c1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16/h4-11H,1-3H3,(H,18,19)

> <INCHI_KEY>
LQUNNCQSFFKSSK-UHFFFAOYSA-N

> <FORMULA>
C17H18N2

> <MOLECULAR_WEIGHT>
250.345

> <EXACT_MASS>
250.146998588

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999933416588107

> <JCHEM_AVERAGE_POLARIZABILITY>
30.256806907216266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-tert-butylphenyl)-1H-1,3-benzodiazole

> <JCHEM_LOGP>
4.829330519000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.53485280570662

> <JCHEM_PKA_STRONGEST_BASIC>
5.176631062638512

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
88.73600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-tert-butylphenyl)-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
1

$$$$