Mrv1718011041807312D          

 23 24  0  0  0  0            999 V2000
   -2.1434    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2193    0.0000 C   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
  3  6  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00333

> <DATABASE_NAME>
drugbank

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

> <INCHI_KEY>
USSIQXCVUWKGNF-UHFFFAOYSA-N

> <FORMULA>
C21H27NO

> <MOLECULAR_WEIGHT>
309.4452

> <EXACT_MASS>
309.209264491

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27702634728798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00333

> <SECONDARY_ACCESSION_NUMBERS>
APRD00485

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methadone

> <SYNONYMS>
(+-)-Methadone; (+/-)-Methadone; (±)-methadone; 6-Dimethylamino-4,4-diphenyl-3-heptanone; dl-Methadone; Metadona; Methadone; Methadonum

> <PRODUCTS>
Apo-methadone; Diskets; Dolophine; Jamp Methadone Oral Concentrate; Metadol; Metadol-D; Methadone; Methadone HCl; Methadone Hydrochloride; Methadone Hydrochloride Oral Concentrate USP; Methadone Hydrocloride; Methadone Hydrocloride dye-free, sugar-free, unflavored; Methadone hydrochloride; Methadose; Methadose Dispersible; Methadose Sugar-free; Odan-methadone; PMS-methadone

> <INTERNATIONAL_BRANDS>
Adolan; Depridol; Heptadon; Heptanon; Ketalgin; Mephenon; Physeptone

> <SALTS>
Methadone hydrochloride

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