Mrv1652312081619472D          

 27 27  0  0  1  0            999 V2000
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   -0.1511   -1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -0.4293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2187    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -1.2261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1033   -1.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -1.8095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5314    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -0.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    0.0000    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  3 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001444

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO2.ClH/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,18,22H,6,17H2,1-5H3;1H/t18-,22-;/m0./s1

> <INCHI_KEY>
UXBPQRGCVJOTNT-COBSGTNCSA-N

> <FORMULA>
C23H32ClNO2

> <MOLECULAR_WEIGHT>
389.96

> <EXACT_MASS>
389.212157

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.63642695445836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate hydrochloride

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.884769339999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.869489670661055

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
117.85760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomethadyl acetate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001444

> <NAME>
Levacetylmethadol hydrochloride

> <DRUG_DRUGBANK_ID>
DB01227

> <DRUG_NAME>
Levacetylmethadol

> <CAS_NUMBER>
43033-72-3

> <UNII>
B54CW5KG52

$$$$