Mrv1909 01092019282D          

 22 24  0  0  1  0            999 V2000
    3.9400    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -0.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0530   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    0.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6796   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    0.8121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9660    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558    0.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    1.5317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    0.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  6  0  0  0
 10 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  4 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000376

> <DATABASE_NAME>
drugbank

> <SMILES>
Br.[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO.BrH/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/t15-,17+,18+;/m1./s1

> <INCHI_KEY>
MISZALMBODQYFT-URVXVIKDSA-N

> <FORMULA>
C18H26BrNO

> <MOLECULAR_WEIGHT>
352.309

> <EXACT_MASS>
351.119777106

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9985774165498015

> <JCHEM_AVERAGE_POLARIZABILITY>
31.664628275115636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene hydrobromide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.493774350666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.846303987808813

> <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>
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000376

> <NAME>
Dextromethorphan hydrobromide

> <DRUG_DRUGBANK_ID>
DB00514

> <DRUG_NAME>
Dextromethorphan

> <CAS_NUMBER>
125-69-9

> <UNII>
Z0CG3115FG

$$$$