11587013
  -OEChem-08112211433D

 37 40  0     1  0  0  0  0  0999 V2000
   -0.2391    0.1007   -0.3271 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    0.5753   -1.1207 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -0.3585    0.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -0.3929    0.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2348   -1.9252    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -2.4255   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548    0.2368    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -1.9522   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -0.4883   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    1.5879    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335    0.1452   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    0.0791   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813    2.2076    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0194    1.4862   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.4493   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075   -0.1360    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    0.7868   -1.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.4079    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    0.5092   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -0.0775    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -0.0992    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197   -2.3061    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -2.3471    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -3.5204   -0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432   -2.0641   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982   -2.5269    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -2.1620   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    0.4302   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    2.1660    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -0.4080   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    3.2521    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751    1.9656   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    0.9651   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655    1.2421   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437   -0.8636    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476    0.7551   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4328   -0.2813    1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16897

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$