11861988
  -OEChem-04021818093D

 22 23  0     1  0  0  0  0  0999 V2000
    3.5164    0.8436    0.1655 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2955   -0.1026   -0.5807 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2737    0.1506    0.5241 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0893   -1.2381   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.0198   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    1.2235   -0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001   -1.1857   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    1.3012    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656   -1.1080    0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    0.1354    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.2135   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    0.3555    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -1.9566    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -1.6635   -0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.5966   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    0.5985    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    1.8619    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    2.1379   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -2.1694   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    2.2692    0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -2.0157    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    0.1957    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB02665

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AELCINSCMGFISI-DTWKUNHWSA-O/SDF?record_type=3d

> <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

$$$$