Mrv1909 12072015092D          

 24 24  0  0  0  0            999 V2000
   -1.3495   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    0.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    0.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -1.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -2.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3632   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    0.1479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  3  7  1  1  0  0  0
  8  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 18  1  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003111

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H/t17-;/m1./s1

> <INCHI_KEY>
FJQXCDYVZAHXNS-UNTBIKODSA-N

> <FORMULA>
C21H28ClNO

> <MOLECULAR_WEIGHT>
345.91

> <EXACT_MASS>
345.1859422

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999992365336

> <JCHEM_AVERAGE_POLARIZABILITY>
36.057220413505846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.007171635333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.791712360844787

> <JCHEM_PKA_STRONGEST_BASIC>
9.117210098187696

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
97.26890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomethadone hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003111

> <NAME>
Levomethadone hydrochloride

> <DRUG_DRUGBANK_ID>
DB13515

> <DRUG_NAME>
Levomethadone

> <CAS_NUMBER>
5967-73-7

> <UNII>
V57LC776C0

$$$$