
 CHEMBL306182

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.4153   -0.6001   -0.7949 C   0  0  0  0  0
    2.7058   -0.3263   -0.1096 N   0  0  0  0  0
    2.5194   -0.2090    1.3685 C   0  0  0  0  0
    2.1645   -1.5520    2.0427 C   0  0  0  0  0
    3.2404   -2.5999    1.7290 C   0  0  0  0  0
    3.3889   -2.7421    0.2079 C   0  0  0  0  0
    3.7191   -1.3766   -0.4261 C   0  0  0  0  0
    2.8914   -3.8122    2.2668 O   0  0  0  0  0
    3.8236   -4.2129    3.1012 C   0  0  0  0  0
    3.7744   -5.2869    3.6814 O   0  0  0  0  0
    4.9183   -3.2261    3.2011 C   0  0  0  0  0
    4.4896   -2.1997    2.3112 O   0  0  0  0  0
    6.2242   -3.8563    2.7199 C   0  0  0  0  0
    6.8108   -4.9098    3.4501 C   0  0  0  0  0
    8.0054   -5.4930    3.0179 C   0  0  0  0  0
    8.6295   -5.0346    1.8563 C   0  0  0  0  0
    8.0629   -3.9897    1.1249 C   0  0  0  0  0
    6.8696   -3.4000    1.5505 C   0  0  0  0  0
    5.1029   -2.6129    4.5912 C   0  0  0  0  0
    6.0625   -1.5948    4.7587 C   0  0  0  0  0
    6.2654   -1.0050    6.0095 C   0  0  0  0  0
    5.5153   -1.4200    7.1104 C   0  0  0  0  0
    4.5579   -2.4241    6.9633 C   0  0  0  0  0
    4.3468   -3.0190    5.7158 C   0  0  0  0  0
    3.2107    0.9719   -0.6209 C   0  0  0  0  0
   -1.9288   -2.6277    1.3978 I   0  0  0  0  0
    0.9514   -1.5533   -0.4797 H   0  0  0  0  0
    1.5545   -0.6567   -1.8978 H   0  0  0  0  0
    0.6754    0.2046   -0.5861 H   0  0  0  0  0
    1.7276    0.5366    1.6075 H   0  0  0  0  0
    3.4609    0.1583    1.8391 H   0  0  0  0  0
    2.0834   -1.4097    3.1425 H   0  0  0  0  0
    1.1786   -1.9095    1.6855 H   0  0  0  0  0
    4.1966   -3.4686   -0.0275 H   0  0  0  0  0
    2.4514   -3.1488   -0.2241 H   0  0  0  0  0
    4.7176   -1.0650   -0.0416 H   0  0  0  0  0
    3.8238   -1.5056   -1.5273 H   0  0  0  0  0
    6.3422   -5.2760    4.3547 H   0  0  0  0  0
    8.4478   -6.3017    3.5850 H   0  0  0  0  0
    9.5540   -5.4884    1.5232 H   0  0  0  0  0
    8.5491   -3.6345    0.2254 H   0  0  0  0  0
    6.4560   -2.5914    0.9642 H   0  0  0  0  0
    6.6534   -1.2593    3.9153 H   0  0  0  0  0
    7.0061   -0.2243    6.1252 H   0  0  0  0  0
    5.6746   -0.9623    8.0783 H   0  0  0  0  0
    3.9757   -2.7432    7.8184 H   0  0  0  0  0
    3.5948   -3.7896    5.6422 H   0  0  0  0  0
    4.1820    1.2434   -0.1493 H   0  0  0  0  0
    2.4928    1.7957   -0.4080 H   0  0  0  0  0
    3.3729    0.9352   -1.7222 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
M  CHG  2   2   1  26  -1
M  END

>  <Chemical Name>
CHEMBL306182

>  <PubChem CID>
12872436

>  <Formula>
C21H24INO3

>  <Molecular Weight>
465.331000

>  <IUPAC Name>
8,8-dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C[N+]1(CCC2(CC1)OC(=O)C(O2)(C3=CC=CC=C3)C4=CC=CC=C4)C.[I-]

>  <Isomeric SMILES>
C[N+]1(CCC2(CC1)OC(=O)C(O2)(C3=CC=CC=C3)C4=CC=CC=C4)C.[I-]

>  <InChI Std. ID>
InChI=1S/C21H24NO3.HI/c1-22(2)15-13-20(14-16-22)24-19(23)21(25-20,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12H,13-16H2,1-2H3;1H/q+1;/p-1

>  <InChI Key>
FBPHTHKZWFXRBN-UHFFFAOYSA-M

