Mrv1909 08112215432D          

 20 23  0  0  1  0            999 V2000
    0.1572    0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    0.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    1.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.1780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.6469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1572   -1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -0.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -1.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  2  0  0  0  0
  6  3  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 15 20  2  0  0  0  0
 11 10  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16897

> <DATABASE_NAME>
drugbank

> <SMILES>
C1C[C@@H](NC2=NC3=CC=CC=C3N2)C2=C(C1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/t14-/m1/s1

> <INCHI_KEY>
XZIZUQSOFMLIIR-CQSZACIVSA-N

> <FORMULA>
C17H17N3

> <MOLECULAR_WEIGHT>
263.344

> <EXACT_MASS>
263.142247559

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4571048476928113

> <JCHEM_AVERAGE_POLARIZABILITY>
30.580026313401238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.129798155

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.381865398592714

> <JCHEM_PKA_STRONGEST_BASIC>
6.925305609776733

> <JCHEM_POLAR_SURFACE_AREA>
40.71

> <JCHEM_REFRACTIVITY>
81.43

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-1,3-benzodiazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16897

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NS-8593

> <SALTS>
NS8593 hydrochloride

$$$$