30487
  -OEChem-10051719383D

 31 32  0     1  0  0  0  0  0999 V2000
    0.7090   -1.5937    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.3546   -0.2279 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2917    0.7623   -0.0625 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3666   -0.4375   -0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9913   -0.8585    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.9825    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.9738   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040   -0.1770   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.4072    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -0.8032   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873    0.6882    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -0.5636   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405    0.9279    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    0.3020    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    1.0392    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -0.6826   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -0.6553    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -1.1847    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -2.2591   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -2.8741    0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    2.8691   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    1.7796   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    2.2357   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.2652   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869    1.0460    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    1.7540    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -1.4811   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785    1.1785    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -1.0516   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    1.5969    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    0.4873    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01579

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1[C@@H](OCCN1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1

> <INCHI_KEY>
MFOCDFTXLCYLKU-CMPLNLGQSA-N

> <FORMULA>
C12H17NO

> <MOLECULAR_WEIGHT>
191.274

> <EXACT_MASS>
191.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.184290342195247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3,4-dimethyl-2-phenylmorpholine

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.1724842260000004

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.276824781278643

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
57.76420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phendimetrazine

> <JCHEM_VEBER_RULE>
1

$$$$