
 CHEMBL2042406

 50 51  0  0  0  0  0  0  0  0999 V2000
    1.3513   -0.1027    1.5450 C   0  0  0  0  0
    2.5923    0.6916    1.7287 N   0  0  0  0  0
    2.2356    1.9150    2.4780 C   0  0  0  0  0
    3.5304   -0.1160    2.5477 C   0  0  0  0  0
    3.1525    0.9884    0.3644 C   0  0  0  0  0
    4.5368    1.7071    0.3150 C   0  0  0  0  0
    5.2375    1.5744   -1.0531 C   0  0  0  0  0
    4.6937    2.4714   -1.9853 O   0  0  0  0  0
    4.9963    3.7691   -1.5268 C   0  0  0  0  0
    4.2223    4.0709   -0.2109 C   0  0  0  0  0
    4.4871    3.0590    0.7768 O   0  0  0  0  0
    2.7008    4.2256   -0.4119 C   0  0  0  0  0
    1.9090    4.6443    0.6766 C   0  0  0  0  0
    0.5280    4.8092    0.5362 C   0  0  0  0  0
   -0.0868    4.5649   -0.6908 C   0  0  0  0  0
    0.6781    4.1593   -1.7836 C   0  0  0  0  0
    2.0601    3.9922   -1.6541 C   0  0  0  0  0
    4.7533    5.4134    0.3158 C   0  0  0  0  0
    4.5952    6.5940   -0.4422 C   0  0  0  0  0
    5.0683    7.8176    0.0406 C   0  0  0  0  0
    5.7026    7.8847    1.2825 C   0  0  0  0  0
    5.8659    6.7295    2.0456 C   0  0  0  0  0
    5.3978    5.5019    1.5723 C   0  0  0  0  0
    0.2336   -1.9909   -2.5490 I   0  0  0  0  0
    1.5603   -1.0649    1.0263 H   0  0  0  0  0
    0.6028    0.4561    0.9385 H   0  0  0  0  0
    0.8757   -0.3466    2.5224 H   0  0  0  0  0
    3.1183    2.5573    2.6703 H   0  0  0  0  0
    1.4570    2.4872    1.9402 H   0  0  0  0  0
    1.8096    1.6635    3.4753 H   0  0  0  0  0
    3.8591   -1.0277    2.0014 H   0  0  0  0  0
    3.0541   -0.4424    3.4998 H   0  0  0  0  0
    4.4267    0.4668    2.8486 H   0  0  0  0  0
    2.4189    1.5483   -0.2529 H   0  0  0  0  0
    3.2979    0.0105   -0.1509 H   0  0  0  0  0
    5.2214    1.1418    0.9736 H   0  0  0  0  0
    5.1608    0.5353   -1.4385 H   0  0  0  0  0
    6.3348    1.7496   -0.9451 H   0  0  0  0  0
    6.0967    3.8897   -1.3789 H   0  0  0  0  0
    4.7482    4.5028   -2.3223 H   0  0  0  0  0
    2.3652    4.8433    1.6379 H   0  0  0  0  0
   -0.0662    5.1277    1.3830 H   0  0  0  0  0
   -1.1562    4.6932   -0.7968 H   0  0  0  0  0
    0.1990    3.9742   -2.7368 H   0  0  0  0  0
    2.6090    3.6802   -2.5281 H   0  0  0  0  0
    4.1007    6.5660   -1.4045 H   0  0  0  0  0
    4.9410    8.7165   -0.5481 H   0  0  0  0  0
    6.0664    8.8336    1.6546 H   0  0  0  0  0
    6.3562    6.7835    3.0096 H   0  0  0  0  0
    5.5403    4.6276    2.1930 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
M  CHG  2   2   1  24  -1
M  END

>  <Chemical Name>
CHEMBL2042406

>  <PubChem CID>
57326232

>  <Formula>
C20H26INO2

>  <Molecular Weight>
439.337000

>  <IUPAC Name>
[(2R)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+](C)(C)CC1COCC(O1)(C2=CC=CC=C2)C3=CC=CC=C3.[I-]

>  <Isomeric SMILES>
C[N+](C)(C)C[C@@H]1COCC(O1)(C2=CC=CC=C2)C3=CC=CC=C3.[I-]

>  <InChI Std. ID>
InChI=1S/C20H26NO2.HI/c1-21(2,3)14-19-15-22-16-20(23-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1/t19-;/m1./s1

>  <InChI Key>
BKINEQWDKRMUEM-FSRHSHDFSA-M

