
 [125I]SQ-29548

 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.1926   -1.0248   -1.9416 C   0  0  0  0  0
   -1.9250    0.4470   -1.6474 C   0  0  0  0  0
   -1.2014    0.3817   -0.3006 C   0  0  0  0  0
    0.2561   -0.0801   -0.4798 C   0  0  0  0  0
    0.0325   -1.5756   -0.8938 C   0  0  0  0  0
   -1.4988   -1.7115   -0.7685 C   0  0  0  0  0
   -1.7921   -0.7929    0.3032 O   0  0  0  0  0
    0.7979   -2.6354   -0.0881 C   0  0  0  0  0
    0.4374   -4.0430   -0.4883 C   0  0  0  0  0
    1.1458   -4.8114   -1.3308 C   0  0  0  0  0
    0.7668   -6.2304   -1.6593 C   0  0  0  0  0
    0.9476   -6.5974   -3.1341 C   0  0  0  0  0
   -0.0073   -5.8656   -4.0737 C   0  0  0  0  0
    0.2010   -6.3363   -5.4887 C   0  0  0  0  0
    1.2675   -6.4462   -6.0695 O   0  0  0  0  0
   -0.9538   -6.6360   -6.1122 O   0  0  0  0  0
    1.1074    0.1515    0.7866 C   0  0  0  0  0
    1.5525    1.5517    0.9562 N   0  0  0  0  0
    0.5621    2.3745    1.5521 N   0  0  0  0  0
   -0.0507    3.4193    0.8619 C   0  0  0  0  0
   -0.9094    4.1070    1.4017 O   0  0  0  0  0
    0.3940    3.4875   -0.4353 N   0  0  0  0  0
   -0.1081    4.2258   -1.5115 C   0  0  0  0  0
   -1.1886    5.1024   -1.4129 C   0  0  0  0  0
   -1.6590    5.7735   -2.5477 C   0  0  0  0  0
   -1.0474    5.5655   -3.7829 C   0  0  0  0  0
    0.0336    4.6940   -3.8925 C   0  0  0  0  0
    0.5011    4.0277   -2.7568 C   0  0  0  0  0
   -1.7515    6.5532   -5.4690 I   0  0  0  0  0
   -1.8165   -1.3482   -2.9162 H   0  0  0  0  0
   -3.2719   -1.2123   -1.9081 H   0  0  0  0  0
   -2.8758    0.9825   -1.5526 H   0  0  0  0  0
   -1.3331    0.9397   -2.4249 H   0  0  0  0  0
   -1.3751    1.2577    0.3174 H   0  0  0  0  0
    0.7319    0.4548   -1.3124 H   0  0  0  0  0
    0.3220   -1.7020   -1.9465 H   0  0  0  0  0
   -1.8891   -2.7086   -0.5603 H   0  0  0  0  0
    0.5992   -2.5322    0.9851 H   0  0  0  0  0
    1.8761   -2.4864   -0.2259 H   0  0  0  0  0
   -0.4512   -4.4581   -0.0140 H   0  0  0  0  0
    2.0547   -4.4220   -1.7852 H   0  0  0  0  0
   -0.2678   -6.4371   -1.3582 H   0  0  0  0  0
    1.4086   -6.8914   -1.0642 H   0  0  0  0  0
    0.7889   -7.6786   -3.2415 H   0  0  0  0  0
    1.9858   -6.4121   -3.4375 H   0  0  0  0  0
    0.1468   -4.7821   -4.0532 H   0  0  0  0  0
   -1.0432   -6.0635   -3.7743 H   0  0  0  0  0
   -0.6746   -6.9268   -7.0059 H   0  0  0  0  0
    2.0316   -0.4285    0.6901 H   0  0  0  0  0
    0.6007   -0.2057    1.6911 H   0  0  0  0  0
    2.3589    1.5560    1.5909 H   0  0  0  0  0
    0.2474    2.2259    2.5084 H   0  0  0  0  0
    1.1551    2.8367   -0.5898 H   0  0  0  0  0
   -1.6897    5.2798   -0.4656 H   0  0  0  0  0
   -2.5041    6.4499   -2.4469 H   0  0  0  0  0
    0.5194    4.5194   -4.8488 H   0  0  0  0  0
    1.3413    3.3458   -2.8593 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
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 20 21  2  0  0  0
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 28 57  1  0  0  0
M  END

>  <Chemical Name>
[125I]SQ-29548

>  <PubChem CID>
73755025

>  <Formula>
C21H28IN3O4

>  <Molecular Weight>
511.377000

>  <IUPAC Name>
(Z)-7-[(1S,2R,3R,4R)-3-[[2-[(4-iodanylphenyl)carbamoyl]hydrazinyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2C(C(C1O2)CC=CCCCC(=O)O)CNNC(=O)NC3=CC=C(C=C3)I

>  <Isomeric SMILES>
C1C[C@@H]2[C@H]([C@H]([C@H]1O2)C/C=C\CCCC(=O)O)CNNC(=O)NC3=CC=C(C=C3)[125I]

>  <InChI Std. ID>
InChI=1S/C21H28IN3O4/c22-14-7-9-15(10-8-14)24-21(28)25-23-13-17-16(18-11-12-19(17)29-18)5-3-1-2-4-6-20(26)27/h1,3,7-10,16-19,23H,2,4-6,11-13H2,(H,26,27)(H2,24,25,28)/b3-1-/t16-,17+,18+,19-/m1/s1/i22-2

>  <InChI Key>
AMZRVJWBVXWSAC-BYMOSMHDSA-N

