71490
  -OEChem-10061700293D

 54 56  0     0  0  0  0  0  0999 V2000
    0.6201    0.8152    2.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -0.3843    0.3217 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3425   -1.3421    2.5733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -0.4180   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    0.4794    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    0.2515    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509   -0.8621   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803    0.0325    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620   -0.0081   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -0.5817    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.7948    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -0.0941    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    1.3287   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -1.0562   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -0.1291    2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901    1.7097   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -0.8095    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    2.1076    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -2.0829   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    2.9859   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827   -1.6710   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.3838    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336   -2.9445   -1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386    3.8230   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -2.7386   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -1.1399   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    0.5871   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153    1.5136    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328    0.4187    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150    0.2775    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    1.2793    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -1.9143   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -0.8015   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344    0.7324    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455   -0.9457    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5376   -0.3994   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    1.0122   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.6241   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896   -1.6030    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260   -2.1777    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -2.4649    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -1.7552    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.0851   -1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -0.0149    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    1.8004    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518   -2.3084   -1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -2.1664    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -1.4608    3.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    3.3260   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -1.5161   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    4.0345    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -3.7763   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    4.8158   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316   -3.4105   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 20 49  1  0  0  0  0
 21 25  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB13759

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+]1(CCC(C(N)=O)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O/c1-24(16-9-4-10-17-24)18-15-22(21(23)25,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14H,4,9-10,15-18H2,1H3,(H-,23,25)/p+1

> <INCHI_KEY>
QDIYJDPBMZUZEH-UHFFFAOYSA-O

> <FORMULA>
C22H29N2O

> <MOLECULAR_WEIGHT>
337.486

> <EXACT_MASS>
337.227439982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91782469721371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-carbamoyl-3,3-diphenylpropyl)-1-methylpiperidin-1-ium

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.5584778574717452

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.18832291978279

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3360200390988344

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
114.54990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-carbamoyl-3,3-diphenylpropyl)-1-methylpiperidin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$