
 CID 10983860

 65 67  0  0  0  0  0  0  0  0999 V2000
    8.1007   -0.4421   -1.6268 C   0  0  0  0  0
    7.6942    0.7267   -2.3154 O   0  0  0  0  0
    6.3583    0.8788   -2.5789 C   0  0  0  0  0
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    3.7434    1.5003   -3.3733 C   0  0  0  0  0
    3.9721    0.8280   -2.1716 C   0  0  0  0  0
    5.2736    0.4848   -1.7771 C   0  0  0  0  0
    5.5070   -0.1422   -0.5799 O   0  0  0  0  0
    4.6605   -1.2624   -0.2961 C   0  0  0  0  0
    5.1243   -2.4704   -1.1123 C   0  0  0  0  0
    4.3493   -3.7129   -0.7806 N   0  0  0  0  0
    4.3517   -3.8439    0.2416 H   0  0  0  0  0
    3.3657   -3.5395   -1.0441 H   0  0  0  0  0
    4.9048   -4.9329   -1.4670 C   0  0  0  0  0
    4.1416   -6.2067   -1.1118 C   0  0  0  0  0
    2.7318   -6.2121   -1.6293 C   0  0  0  0  0
    2.3973   -7.5871   -1.6984 O   0  0  0  0  0
    3.6433   -8.3175   -1.8636 C   0  0  0  0  0
    4.7262   -7.3537   -1.7404 O   0  0  0  0  0
    3.6783   -8.8799   -3.3015 C   0  0  0  0  0
    4.5581   -9.8936   -3.7245 C   0  0  0  0  0
    4.6050  -10.3308   -5.0565 C   0  0  0  0  0
    3.7850   -9.7518   -6.0152 C   0  0  0  0  0
    2.9101   -8.7428   -5.6399 C   0  0  0  0  0
    2.8563   -8.3200   -4.3063 C   0  0  0  0  0
    3.7488   -9.3091   -0.6865 C   0  0  0  0  0
    2.7291   -9.3888    0.2873 C   0  0  0  0  0
    2.8110  -10.2654    1.3746 C   0  0  0  0  0
    3.9035  -11.1128    1.5041 C   0  0  0  0  0
    4.9387  -11.0400    0.5796 C   0  0  0  0  0
    4.8807  -10.1181   -0.4738 C   0  0  0  0  0
    0.2637    0.9626    1.0442 C   0  0  0  0  0
    0.9272   -0.0375    1.2817 O   0  0  0  0  0
   -0.0848    1.4021   -0.3876 C   0  0  0  0  0
    0.3562    0.7210   -1.3613 O   0  0  0  0  0
   -0.7918    2.4691   -0.4048 O   0  0  0  0  0
   -0.2586    1.8702    1.9174 O   0  0  0  0  0
    7.8836   -0.3783   -0.5577 H   0  0  0  0  0
    9.1875   -0.5267   -1.7278 H   0  0  0  0  0
    7.6640   -1.3390   -2.0763 H   0  0  0  0  0
    6.9511    1.8893   -4.3908 H   0  0  0  0  0
    4.6387    2.4085   -5.1048 H   0  0  0  0  0
    2.7236    1.7669   -3.6499 H   0  0  0  0  0
    3.1034    0.6390   -1.5421 H   0  0  0  0  0
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    4.7891   -1.4831    0.7701 H   0  0  0  0  0
    6.1768   -2.6846   -0.8982 H   0  0  0  0  0
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    1.8453   -8.7567    0.2218 H   0  0  0  0  0
    2.0127  -10.2903    2.1126 H   0  0  0  0  0
    3.9520  -11.8197    2.3285 H   0  0  0  0  0
    5.7989  -11.6981    0.6809 H   0  0  0  0  0
    5.7489  -10.0478   -1.1217 H   0  0  0  0  0
   -0.7124    2.5343    1.3166 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
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 10 47  1  0  0  0
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 35 36  2  0  0  0
 38 65  1  0  0  0
M  CHG  2  12   1  37  -1
M  END

>  <Chemical Name>
CID 10983860

>  <PubChem CID>
10983860

>  <Formula>
C27H29NO8

>  <Molecular Weight>
495.528000

>  <IUPAC Name>
(2,2-diphenyl-1,3-dioxolan-4-yl)methyl-[2-(2-methoxyphenoxy)ethyl]azanium;2-hydroxy-2-oxoacetate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1OCC[NH2+]CC2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(=O)[O-])O

>  <Isomeric SMILES>
COC1=CC=CC=C1OCC[NH2+]CC2COC(O2)(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(=O)[O-])O

>  <InChI Std. ID>
InChI=1S/C25H27NO4.C2H2O4/c1-27-23-14-8-9-15-24(23)28-17-16-26-18-22-19-29-25(30-22,20-10-4-2-5-11-20)21-12-6-3-7-13-21;3-1(4)2(5)6/h2-15,22,26H,16-19H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
DOMFTTQPMVIEJM-UHFFFAOYSA-N

