
 29712-11-6

 51 52  0  0  0  0  0  0  0  0999 V2000
    3.4615    4.9608    2.7330 C   0  0  0  0  0
    3.0752    5.8800    1.5677 C   0  0  0  0  0
    2.6858    5.1689    0.3199 N   0  0  0  0  0
    1.4433    4.3643    0.4492 C   0  0  0  0  0
    0.2165    5.1865    0.8510 C   0  0  0  0  0
    3.7493    4.3189   -0.2810 C   0  0  0  0  0
    5.0557    5.0421   -0.6710 C   0  0  0  0  0
    4.8910    6.2803   -1.5678 C   0  0  0  0  0
    6.2154    7.0673   -1.3520 C   0  0  0  0  0
    6.4758    6.6057    0.0589 C   0  0  0  0  0
    7.3533    7.0540    0.7809 O   0  0  0  0  0
    5.7730    5.5159    0.3984 O   0  0  0  0  0
    5.9296    8.5590   -1.5545 C   0  0  0  0  0
    5.6613    9.0360   -2.8539 C   0  0  0  0  0
    5.3792   10.3875   -3.0720 C   0  0  0  0  0
    5.3528   11.2797   -1.9992 C   0  0  0  0  0
    5.6109   10.8233   -0.7057 C   0  0  0  0  0
    5.8997    9.4742   -0.4790 C   0  0  0  0  0
    7.4128    6.6297   -2.2132 C   0  0  0  0  0
    8.6829    7.1977   -1.9747 C   0  0  0  0  0
    9.7917    6.8104   -2.7335 C   0  0  0  0  0
    9.6522    5.8605   -3.7451 C   0  0  0  0  0
    8.4037    5.2945   -4.0023 C   0  0  0  0  0
    7.2899    5.6709   -3.2456 C   0  0  0  0  0
    1.3451   -1.3700    0.1323 Cl  0  0  0  0  0
    3.7317    5.5843    3.6111 H   0  0  0  0  0
    4.3407    4.3358    2.4782 H   0  0  0  0  0
    2.6149    4.3093    3.0287 H   0  0  0  0  0
    3.9050    6.5807    1.3633 H   0  0  0  0  0
    2.2566    6.5497    1.8957 H   0  0  0  0  0
    1.5811    3.5230    1.1621 H   0  0  0  0  0
    1.1965    3.9196   -0.5407 H   0  0  0  0  0
    0.3063    5.5874    1.8801 H   0  0  0  0  0
   -0.6802    4.5310    0.8377 H   0  0  0  0  0
    0.0604    6.0186    0.1328 H   0  0  0  0  0
    3.3601    3.8911   -1.2319 H   0  0  0  0  0
    3.9918    3.4604    0.3822 H   0  0  0  0  0
    5.7102    4.3063   -1.1908 H   0  0  0  0  0
    4.0855    6.8808   -1.0844 H   0  0  0  0  0
    4.5486    6.1165   -2.6102 H   0  0  0  0  0
    5.6724    8.3566   -3.6971 H   0  0  0  0  0
    5.1771   10.7426   -4.0742 H   0  0  0  0  0
    5.1289   12.3249   -2.1695 H   0  0  0  0  0
    5.5836   11.5161    0.1254 H   0  0  0  0  0
    6.0837    9.1554    0.5356 H   0  0  0  0  0
    8.8135    7.9375   -1.1960 H   0  0  0  0  0
   10.7614    7.2479   -2.5352 H   0  0  0  0  0
   10.5121    5.5624   -4.3313 H   0  0  0  0  0
    8.2973    4.5593   -4.7900 H   0  0  0  0  0
    6.3447    5.2062   -3.4762 H   0  0  0  0  0
    0.8418   -2.6479    0.2142 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 13  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
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 25 51  1  0  0  0
M  END

>  <Chemical Name>
29712-11-6

>  <PubChem CID>
24183204

>  <Formula>
C21H26ClNO2

>  <Molecular Weight>
359.894000

>  <IUPAC Name>
5-(diethylaminomethyl)-3,3-diphenyloxolan-2-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC)CC1CC(C(=O)O1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <Isomeric SMILES>
CCN(CC)CC1CC(C(=O)O1)(C2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C21H25NO2.ClH/c1-3-22(4-2)16-19-15-21(20(23)24-19,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H

>  <InChI Key>
AJFCSQKRRXYQLN-UHFFFAOYSA-N

