20313
  -OEChem-10051722593D

 45 47  0     0  0  0  0  0  0999 V2000
   -4.6587    1.2541   -1.0202 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2980    1.1533    0.3051 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5460    0.3612   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.8787    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -1.3803    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    1.5827    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    0.9314   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -1.0862   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.3641    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -1.9388    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    0.7086   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211    1.1793   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    2.0634   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -1.6183   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    2.0268    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -0.2804    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    0.9599    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -3.3117    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    2.6391   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633   -2.9857   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    2.0874   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -3.8311   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   -1.6865    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.6758    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.5876    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -2.1640    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    2.6272    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    1.5405    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.7156   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.3109    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.2532   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9522    1.9056    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    3.0580    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    1.7035    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170   -0.3969    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421   -0.4838    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -0.9369   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    2.5090   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.9811   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    0.5347    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -3.9872    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133    3.5107   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -3.3916   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    2.5247   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -4.8962   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 39  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DB13114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)(=O)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

> <INCHI_KEY>
ZPMKQFOGINQDAM-UHFFFAOYSA-N

> <FORMULA>
C20H23NO

> <MOLECULAR_WEIGHT>
293.41

> <EXACT_MASS>
293.177964365

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.84827033976675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propanamine oxide

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
3.6851597316666664

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.038721732795825

> <JCHEM_POLAR_SURFACE_AREA>
26.880000000000003

> <JCHEM_REFRACTIVITY>
103.55209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propanamine oxide

> <JCHEM_VEBER_RULE>
1

$$$$