34055
  -OEChem-10061700233D

 49 50  0     1  0  0  0  0  0999 V2000
   -3.3045    0.0547   -0.2111 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.4081    0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8579    0.4604   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    1.5003    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    0.1443    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -0.0037   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   -0.8294    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1672   -0.3244    1.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260    1.9260   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -1.2665    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906    1.1846    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -1.8898    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    1.0020   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -1.8770   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    2.2685    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -3.1819    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    1.9520   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -3.1692   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    3.2185    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -3.8216   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    3.0601   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -1.4546    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    0.4515   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    1.5100    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    1.5720    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    2.1677   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3939    0.1982    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -0.9473   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    0.0136   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.8494   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -0.5220    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -0.7427   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -1.8706    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.8911    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    0.6953    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -0.7783    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    2.9623   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289    1.9310   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806    1.3471   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -1.3994    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323    0.1709   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -1.4026   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.4013    1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -3.6897    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    1.8325   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -3.6659   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599    4.0821    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -4.8271   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.8008   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  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 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  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 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB13505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1

> <INCHI_KEY>
JEJBJBKVPOWOQK-UHFFFAOYSA-N

> <FORMULA>
C20H28N

> <MOLECULAR_WEIGHT>
282.45

> <EXACT_MASS>
282.221626326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.38494781386923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4,4-diphenylbutan-2-yl)(ethyl)dimethylazanium

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.6797418848615888

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
103.68130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,4-diphenylbutan-2-yl)(ethyl)dimethylazanium

> <JCHEM_VEBER_RULE>
1

$$$$