Mrv1909 05222103392D          

 24 24  0  0  0  0            999 V2000
    0.2352    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    1.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4627    0.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.7911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -0.4213    0.0000 Cl  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 19  2  0  0  0  0
 20 23  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003180

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2.ClH/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;1H

> <INCHI_KEY>
LKPINBXAWIMZCG-UHFFFAOYSA-N

> <FORMULA>
C20H26ClNO2

> <MOLECULAR_WEIGHT>
347.88

> <EXACT_MASS>
347.1652068

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892044973235936

> <JCHEM_AVERAGE_POLARIZABILITY>
36.402917947384026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
DBSALT003180

> <NAME>
Adiphenine hydrochloride

> <DRUG_DRUGBANK_ID>
DB15795

> <DRUG_NAME>
Adiphenine

> <CAS_NUMBER>
50-42-0

> <UNII>
42B4PDY0AV

$$$$