Mrv1909 08112115472D          

 23 24  0  0  1  0            999 V2000
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   -1.3218   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3217   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
  8 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15198

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO/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/t17-/m0/s1

> <INCHI_KEY>
USSIQXCVUWKGNF-KRWDZBQOSA-N

> <FORMULA>
C21H27NO

> <MOLECULAR_WEIGHT>
309.453

> <EXACT_MASS>
309.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999992365336

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08033763044508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
97.2689

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-methadone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15198

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dextromethadone

> <SYNONYMS>
D-methadone

> <SALTS>
Dextromethadone hydrochloride

$$$$