Mrv1652305221920552D          

 22 25  0  0  1  0            999 V2000
   -0.7200    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.4853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9749   -0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.4093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3355   -0.3357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0259    0.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.1860    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
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  6  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 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
 15 21  1  1  0  0  0
 17 22  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022738

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC3=C(C=C(OC)C=C3)[C@@]3(CCCC[C@@]13[H])CCN2C

> <INCHI_IDENTIFIER>
InChI=1S/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-/m0/s1

> <INCHI_KEY>
MKXZASYAUGDDCJ-JQHSSLGASA-N

> <FORMULA>
C18H25NO

> <MOLECULAR_WEIGHT>
271.3972

> <EXACT_MASS>
271.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
84.43034813611061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
(1S,9R,10R)-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

> <FOODB_ID>
FDB022738

> <GENERIC_NAME>
Dextromethorphan

$$$$