Mrv0541 08221314242D          

 24 24  0  0  0  0            999 V2000
   -0.6669    2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6669    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0150   -0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0475   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    0.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
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 17  2  1  0  0  0  0
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 22  4  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016292

> <DATABASE_NAME>
chemdb

> <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_AVERAGE_POLARIZABILITY>
35.992387598240455

> <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>
18.780818634444923

> <JCHEM_PKA_STRONGEST_BASIC>
9.117210098088941

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
97.26889999999999

> <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

> <NAME>
Methadone hydrochloride

> <CAS>
1095-90-5

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

$$$$