65589
  -OEChem-02211813393D

 46 48  0     0  0  0  0  0  0999 V2000
    3.9594    1.5990   -1.5104 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4965    0.0958    0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    0.8965   -0.3703 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7486    0.6610    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.4720    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    1.0437    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    1.0485    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -1.3161    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    0.0849   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -1.3111   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    1.0774   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -1.9787   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -0.5557   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    1.4313    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.0123    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -2.1452    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499    2.0420   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -3.3953   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009    2.9659    1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -3.5407    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    2.9812    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -4.1689    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    0.2767    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    1.7480    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    0.9417   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -0.5922   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206    2.1165    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    0.5248    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.3382   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.1411   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -1.9326   -2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -1.3117   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5318   -1.1406    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -0.8699   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -0.6329   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    2.4802    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.8360    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    1.3463   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.0141    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -1.7332    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    2.0649   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -3.9079   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    3.6896    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -4.1275    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    3.7197   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -5.2522    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB13782

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QZIQORUGXBPDSU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$