Mrv0541 11221314242D          

 21 24  0  0  0  0            999 V2000
    6.6802   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -5.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -5.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3925   -3.8657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3926   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -3.8657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6802   -4.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5692   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049   -4.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -4.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -1.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135   -1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296   -4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  2  1  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
  3  2  1  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  0  0  0  0
  4  3  2  0  0  0  0
  9 10  1  0  0  0  0
 14  9  1  0  0  0  0
  9 17  1  1  0  0  0
  5 13  1  0  0  0  0
 14 13  1  0  0  0  0
 13 15  1  1  0  0  0
  8 14  1  0  0  0  0
 14 18  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 19  1  0  0  0  0
  3 19  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00514

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1/C18H25NO/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/t15-,17+,18+/s2

> <INCHI_KEY>
InChIKey=MKXZASYAUGDDCJ-HPAQEFICNA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.743370285703254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
271.193614427

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-triene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.493774350666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
271.3972

> <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>
levomethorphan

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00514

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dextromethorphan

> <SYNONYMS>
d-Methorphan; delta-Methorphan; Dextromethorfan; Dextromethorphan; Dextrométhorphane; Dextromethorphanum; Dextrometorfano; DM; DMHM; DXM

> <BRANDS>
Balminil DM; Benylin DM; Delsym; Koffex DM; Romilar; Triaminic; Vicks Formula 44

> <SALTS>
Dextromethorphan hydrobromide

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