5524
  -OEChem-10051722583D

 33 35  0     0  0  0  0  0  0999 V2000
    1.1065   -0.5699    0.4664 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -1.3154    0.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    0.7408   -0.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986   -1.7226    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -2.1578   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -0.2280    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -1.3086    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    0.1577   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    0.6588   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    0.2871    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    2.0418   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    1.6639    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.5408    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818   -0.3369    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -0.9206   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    0.4691   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -2.2284   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -2.0647    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -2.0587   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -3.2165   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -1.4084    1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -1.6657   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    0.7652    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.2854   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    2.7389   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    2.1055    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -1.4936    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    3.6136    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -1.6018   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -0.8678    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    1.2402   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.5102   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -2.2019    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13064

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CN=C(NC2=CC=CC3=C2CCCC3)N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16)

> <INCHI_KEY>
QQJLHRRUATVHED-UHFFFAOYSA-N

> <FORMULA>
C13H17N3

> <MOLECULAR_WEIGHT>
215.3

> <EXACT_MASS>
215.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.050218487794012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.729253557

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.891016987245061

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
66.96140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tramazoline

> <JCHEM_VEBER_RULE>
1

$$$$