Mrv0541 02231216222D          

 10 11  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  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 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB02665

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+][C@@H]1C[C@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m0/s1

> <INCHI_KEY>
InChIKey=AELCINSCMGFISI-DTWKUNHWSA-O

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.830935221511183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
134.096974389

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C9H12N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-2-phenylcyclopropan-1-aminium

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
1.338882470333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
134.1983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.622454981560159

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
52.98940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-2-phenylcyclopropan-1-aminium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trans-2-Phenylcyclopropylamine

$$$$