64782
  -OEChem-05221812363D

 30 30  0     1  0  0  0  0  0999 V2000
    0.6281    1.7708    0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.0866   -0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.4239    0.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4830    0.7049   -0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3254   -0.9740    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    0.2642   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    0.6257   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.9723    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    1.1825    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -1.0470   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    0.7765    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170   -1.4529   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -0.5412   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -1.2487   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    1.1187   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -1.9434    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.2902    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.1508    1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    0.8315   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.5975   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.0607   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -0.6296    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -1.8759   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.2383    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    2.2195    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -1.7878   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.4415    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    1.4874    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.4771   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -0.8566   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11278

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]([C@H](O)C1=CC=CC=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1

> <INCHI_KEY>
FMCGSUUBYTWNDP-ONGXEEELSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.263

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.551710350844363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.7008826656666665

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88220555883537

> <JCHEM_PKA_STRONGEST_BASIC>
8.862630898806817

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
54.982

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylephedrine

> <JCHEM_VEBER_RULE>
1

$$$$