Mrv1718011041807322D          

 24 24  0  0  0  0            999 V2000
    4.7618    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -0.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -2.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    1.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    2.0092    0.0000 C   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
  4  7  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000346

> <DATABASE_NAME>
drugbank

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

> <INCHI_KEY>
FJQXCDYVZAHXNS-UHFFFAOYSA-N

> <FORMULA>
C21H28ClNO

> <MOLECULAR_WEIGHT>
345.906

> <EXACT_MASS>
345.18594223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.302455646396794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_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>
(+-)-methadone hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000346

> <NAME>
Methadone hydrochloride

> <DRUG_DRUGBANK_ID>
DB00333

> <DRUG_NAME>
Methadone

> <CAS_NUMBER>
1095-90-5

> <UNII>
229809935B

$$$$