90274764
  -OEChem-10051722503D

 31 31  0     1  0  0  0  0  0999 V2000
    2.0820    0.3145    0.6281 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7097   -0.1707    0.8017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0626   -0.0139   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -1.6226    1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    0.0178   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -0.1979   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    1.7754    0.6424 C  -1  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -1.1688   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    1.2340   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -1.1392   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999    1.2636    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322    0.0771   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -0.1876   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135   -0.1816   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    0.4010    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -0.8227   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    0.9118   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -2.3230    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -1.9523    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -1.7291    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    0.3699   -1.4993 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -1.2434   -0.8015 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.6764    2.1602    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.2450   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432    2.1398    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -2.1229   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    2.1650   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -2.0630   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    2.2105    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107    0.1002    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -0.1761   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  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 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  3  0  0  0  0
 14 31  1  0  0  0  0
M  ISO  3   7  11  21   2  22   2
M  END
> <DATABASE_ID>
DB12650

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[2H]C([2H])(C#C)N([11CH3])[C@H](C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1/i3-1,10D2

> <INCHI_KEY>
MEZLKOACVSPNER-FDJJMKDCSA-N

> <FORMULA>
C13H17N

> <MOLECULAR_WEIGHT>
188.299

> <EXACT_MASS>
188.160086861

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.029166413762006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11C)methyl[(2R)-1-phenylpropan-2-yl][(1,1-2H2)prop-2-yn-1-yl]amine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.847961858666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.673062124439458

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
61.35470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11C)methyl[(2R)-1-phenylpropan-2-yl](1,1-2H2)prop-2-yn-1-ylamine

> <JCHEM_VEBER_RULE>
1

$$$$