Mrv1909 07311916572D          

 34 38  0  0  0  0            999 V2000
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   -2.4906   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8676   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458   -1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254   -2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920   -0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -0.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0850    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2871    1.7601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0863    2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6258    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5006    2.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2093    2.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138    1.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  2  0  0  0  0
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  3  8  1  0  0  0  0
  4  3  2  0  0  0  0
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  5  6  2  0  0  0  0
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 31 32  1  0  0  0  0
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 31 33  1  0  0  0  0
 11 10  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002879

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC=C2OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO4.ClH/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26;/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3;1H/t17-,18-,23+,25+;/m1./s1

> <INCHI_KEY>
VVCUIDHKAHHSAN-JJHQWJQCSA-N

> <FORMULA>
C25H26ClNO4

> <MOLECULAR_WEIGHT>
439.94

> <EXACT_MASS>
439.155036

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.915350336597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl benzoate hydrochloride

> <JCHEM_LOGP>
3.712008725333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.355121580333083

> <JCHEM_POLAR_SURFACE_AREA>
48.00000000000001

> <JCHEM_REFRACTIVITY>
114.95749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002879

> <NAME>
Benzhydrocodone hydrochloride

> <DRUG_DRUGBANK_ID>
DB15465

> <DRUG_NAME>
Benzhydrocodone

> <CAS_NUMBER>
1379679-42-1

> <UNII>
I894QAU7FJ

$$$$