Mrv1718004021818092D          

 10 11  0  0  0  0            999 V2000
    0.3094    0.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3919    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344    0.4538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7219    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    0.0412    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8357    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  1   7   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>
AELCINSCMGFISI-DTWKUNHWSA-O

> <FORMULA>
C9H12N

> <MOLECULAR_WEIGHT>
134.1983

> <EXACT_MASS>
134.096974389

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.84394464063844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <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_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>
52.9894

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2-phenylcyclopropylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02665

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03088

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R,2S)-2-Phenylcyclopropanaminium

> <SYNONYMS>
(1R,2S)-tranylcypromine(1+)

$$$$