Mrv1652306231722492D          

 19 22  0  0  1  0            999 V2000
    4.7791    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1170    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121    0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499   -0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    1.4057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7782    1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.5811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4609   -0.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2804   -0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142   -0.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13810

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=CC=C(C)C=C31

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15-,17+,18+/m1/s1

> <INCHI_KEY>
KBEZZLAAKIIPFK-NJAFHUGGSA-N

> <FORMULA>
C18H25N

> <MOLECULAR_WEIGHT>
255.405

> <EXACT_MASS>
255.198699809

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.916276215350372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.164867005666667

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.039474030491405

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
81.1412

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10S)-4,17-dimethyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dimemorfan

> <SYNONYMS>
Dimemorfan; Dimemorfano

$$$$