Mrv1909 01092019262D          

 22 24  0  0  0  0            999 V2000
    0.4105   -0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8440   -1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    0.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4239    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    0.7328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0672   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -1.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -2.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    1.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    0.9563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 11 12  2  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 14  2  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  6  0  0  0
  1  2  1  0  0  0  0
 10 18  1  6  0  0  0
  1  6  1  0  0  0  0
 18 19  1  0  0  0  0
  7 10  1  0  0  0  0
  1 20  1  6  0  0  0
  8  9  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
  9  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002917

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO.ClH/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>
SNDDIRAXSDUVKW-URVXVIKDSA-N

> <FORMULA>
C18H26ClNO

> <MOLECULAR_WEIGHT>
307.86

> <EXACT_MASS>
307.1702922

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9985774165498015

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76340544231623

> <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-2,4,6-triene hydrochloride

> <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>
DBSALT002917

> <NAME>
Dextromethorphan hydrochloride

> <DRUG_DRUGBANK_ID>
DB00514

> <DRUG_NAME>
Dextromethorphan

> <CAS_NUMBER>
18609-21-7

> <UNII>
351KFH969D

$$$$