86803
  -OEChem-01072116153D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.4080    0.5991   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338   -1.2552   -0.0711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -0.8241    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    1.0308    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -1.6768   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295    0.1670   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.4161    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.0389   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.5900    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.1920    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.6439   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -0.6272    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.2668   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -1.0042    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -0.5571   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -0.9994    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -1.1833   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9096    2.0740   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    0.9796    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -1.6290   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -2.7247   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.4742    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503    0.3276   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394   -1.8034   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170    1.3507    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    2.4700    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433    1.1375   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.4842    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332    1.3037   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -0.9849    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602    0.6186   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -1.6458    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -0.8497   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  3  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01631

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(C=CC1=CC=CC=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15/h1-7,14H,8-12H2

> <INCHI_KEY>
WGEIOMTZIIOUMA-UHFFFAOYSA-N

> <FORMULA>
C13H18N2

> <MOLECULAR_WEIGHT>
202.301

> <EXACT_MASS>
202.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9948347698535327

> <JCHEM_AVERAGE_POLARIZABILITY>
24.10158233476425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-phenylprop-2-en-1-yl)piperazine

> <JCHEM_LOGP>
1.9886298979999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.225931003867688

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
65.67470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
1

$$$$