Mrv1572004221604492D          

 24 25  0  0  1  0            999 V2000
   -2.5336    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885   -0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1613   -0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765    1.0129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4781   -0.7320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7877    0.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -0.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    1.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
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 15  5  1  0  0  0  0
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 18 16  1  6  0  0  0
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 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 23 15  1  0  0  0  0
 17 24  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018404

> <DATABASE_NAME>
chemdb

> <SMILES>
O.Br.[H][C@@]12CC3=C(C=C(OC)C=C3)[C@]3(CCCCC13[H])CCN2C

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO.BrH.H2O/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H;1H2/t15?,17-,18-;;/m1../s1

> <INCHI_KEY>
STTADZBLEUMJRG-PYQYEIPKSA-N

> <FORMULA>
C18H28BrNO2

> <MOLECULAR_WEIGHT>
370.331

> <EXACT_MASS>
369.130342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
31.92496295343841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene hydrate hydrobromide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.493774350666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.84630398780882

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
82.5632

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methorphan hydrate hydrobromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dextromethorphan hydrobromide monohydrate

> <CAS>
6700-34-1

$$$$