4905
  -OEChem-10061700183D

 51 53  0     1  0  0  0  0  0999 V2000
    2.8437    0.6727    0.0493 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.3504    0.1769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2268    1.9664    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    1.9382    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.4809    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.8528   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    0.3195    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -1.1562    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    0.0051    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -0.4225   -1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    1.4332    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -1.4707    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    0.9767   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -2.1107   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.3922    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -2.1442    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    1.4257   -1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -3.4930   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.3021    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -3.5265    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    2.3356   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -4.2009   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399    2.7739   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -1.0304   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    2.8379    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    1.9349    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    2.3813   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    2.5175    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    1.0434   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    1.7339   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    0.2626    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -0.6558    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -1.5334    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -0.5797    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -2.0774    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578   -1.3574   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -0.3928   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.4947   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    2.4211    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    1.2325    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    1.4837   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.5693   -2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1916    1.0320    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -1.6287    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    1.0919   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -4.0181   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    2.6436    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -4.0773    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    2.7031   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -5.2771   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8619    3.4825   -0.1799 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  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 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  2  0  0  0  0
 16 44  1  0  0  0  0
 17 21  2  0  0  0  0
 17 45  1  0  0  0  0
 18 22  2  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB13254

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[N+]1(CC)CCC(C1C)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/q+1

> <INCHI_KEY>
ZYEPZINLLPPBMI-UHFFFAOYSA-N

> <FORMULA>
C22H28N

> <MOLECULAR_WEIGHT>
306.472

> <EXACT_MASS>
306.221626326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.23566012974317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidin-1-ium

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
0.6954395401949209

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
120.85200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidin-1-ium

> <JCHEM_VEBER_RULE>
1

$$$$