Mrv2304 09122316272D          

 19 21  0  0  0  0            999 V2000
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   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18108

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB18108

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TQS-168

> <SYNONYMS>
2-(4-Tert-butylphenyl)-1H-benzimidazole

$$$$