Mrv1909 01092019282D          

 23 24  0  0  0  0            999 V2000
    3.5129    0.3899    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -0.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0772   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -0.0536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6553   -0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9416   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    1.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -2.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -0.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 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
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  6  0  0  0
 11 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
  5 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001898

> <DATABASE_NAME>
drugbank

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

> <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-IKNOHUQMSA-N

> <FORMULA>
C18H28BrNO2

> <MOLECULAR_WEIGHT>
370.331

> <EXACT_MASS>
369.130342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <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 hydrate 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>
DBSALT001898

> <NAME>
Dextromethorphan hydrobromide monohydrate

> <DRUG_DRUGBANK_ID>
DB00514

> <DRUG_NAME>
Dextromethorphan

> <CAS_NUMBER>
6700-34-1

> <UNII>
9D2RTI9KYH

$$$$