Mrv1718002211813392D          

 22 24  0  0  0  0            999 V2000
    1.8649    2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    4.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086    3.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.7353    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4372    2.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    1.9103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2  20   1  22  -1
M  END
> <DATABASE_ID>
DB13782

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)([O-])CCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3

> <INCHI_KEY>
QZIQORUGXBPDSU-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O

> <MOLECULAR_WEIGHT>
296.414

> <EXACT_MASS>
296.188863401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.632424241139844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-N,N-dimethylpropanamine oxide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
3.154193611

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.464548785153815

> <JCHEM_POLAR_SURFACE_AREA>
26.299999999999997

> <JCHEM_REFRACTIVITY>
92.65049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-N,N-dimethylpropanamine oxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Imipramine oxide

> <SYNONYMS>
Imipramine N-oxide; Imipraminoxide

$$$$