Mrv1909 05222103382D          

 23 24  0  0  0  0            999 V2000
    0.3526    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    1.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026    0.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131    1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  9  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 10  2  0  0  0  0
 22 18  2  0  0  0  0
 23 20  1  0  0  0  0
 23 19  2  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15795

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3

> <INCHI_KEY>
JGOAIQNSOGZNBX-UHFFFAOYSA-N

> <FORMULA>
C20H25NO2

> <MOLECULAR_WEIGHT>
311.425

> <EXACT_MASS>
311.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999989086683

> <JCHEM_AVERAGE_POLARIZABILITY>
36.40291794738966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2,2-diphenylacetate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.165938843999999

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962043212759166

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
94.32050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adiphenine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15795

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Adiphenine

> <SYNONYMS>
Adiphenine

> <SALTS>
Adiphenine hydrochloride

$$$$