Mrv1652306241618482D          

 23 23  0  0  0  0            999 V2000
   -3.2705   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    0.0974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  4  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001919

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO.ClH/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14H,4,15-16H2,1-3H3;1H

> <INCHI_KEY>
GYWUCVKLUKFJLC-UHFFFAOYSA-N

> <FORMULA>
C20H26ClNO

> <MOLECULAR_WEIGHT>
331.88

> <EXACT_MASS>
331.1702922

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.66915925141657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(dimethylamino)-4,4-diphenylhexan-3-one hydrochloride

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.590596610666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.795526084058817

> <JCHEM_PKA_STRONGEST_BASIC>
8.830973823181637

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
92.85009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
normethadone hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001919

> <NAME>
Normethadone hydrochloride

> <DRUG_DRUGBANK_ID>
DB11609

> <DRUG_NAME>
Normethadone

> <CAS_NUMBER>
847-84-7

> <UNII>
OIV53II16G

$$$$