Mrv1909 01072121152D          

 15 16  0  0  0  0            999 V2000
   -1.4222   -0.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
  3  9  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01631

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET01631

> <NAME>
1-Cinnamylpiperazine

> <CAS_NUMBER>
18903-01-0

$$$$