6127
  -OEChem-10061700293D

 45 47  0     0  0  0  0  0  0999 V2000
   -3.6762   -0.0188    0.1242 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8261    1.2512    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -1.2754    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    1.2508   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -1.2806   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -0.0090   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -0.0365   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -0.0137    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    0.0008   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -1.2646   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673    1.2765   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -1.8859    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    1.9028   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716   -1.8811   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    1.8981    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -3.1070    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.1338   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -3.1024   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    3.1293    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -3.7153    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    3.7470    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    1.2879    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.1109    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -2.1462    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.2873    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632    2.1772   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    1.3224   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -1.3769   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -2.1968   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134    0.8574   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -0.0405   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033   -0.9386   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3661   -0.9178    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -0.0010    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760    0.8814    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -1.4276    2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    1.4405   -2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -1.4190   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    1.4324    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -3.5846    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    3.6153   -1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -3.5764   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    3.6072    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -4.6663    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    4.7057    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB13720

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1

> <INCHI_KEY>
LCTZPQRFOZKZNK-UHFFFAOYSA-N

> <FORMULA>
C20H24N

> <MOLECULAR_WEIGHT>
278.418

> <EXACT_MASS>
278.190326197

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.561772952482976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.14609018880507812

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
111.691

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(diphenylmethylidene)-1,1-dimethylpiperidin-1-ium

> <JCHEM_VEBER_RULE>
1

$$$$