36109
  -OEChem-10061700173D

 38 39  0     0  0  0  0  0  0999 V2000
   -0.4399    0.6436    1.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -1.5765    0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972   -0.9514   -0.1935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.1478    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -0.2214    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -0.4566   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -0.9387    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    1.7145    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -1.8819    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    2.6900   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -1.6535   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    1.8177    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -2.4186    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    3.7808   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -1.9654   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    2.9087    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -2.7304    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    3.8903   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -2.5038   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    0.8966    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -0.5362    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    0.1067   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -0.7023   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.6242   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -0.9498   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096   -1.5841   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3068    0.0697    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317   -1.3362    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613    2.6226   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -1.2468   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    1.0557    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -2.5957    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    4.5458   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -1.7914   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    2.9938    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -3.1493    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    4.7398   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -2.7470   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC(OC1=CC=CC=C1)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO2/c1-17(2)13-16(18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3

> <INCHI_KEY>
QNMGHBMGNRQPNL-UHFFFAOYSA-N

> <FORMULA>
C16H19NO2

> <MOLECULAR_WEIGHT>
257.333

> <EXACT_MASS>
257.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.206375504362207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,2-diphenoxyethyl)dimethylamine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.8041467499999992

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.179909710038109

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
75.83010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
medifoxamine

> <JCHEM_VEBER_RULE>
1

$$$$