
 CHEMBL42267

 56 58  0  0  0  0  0  0  0  0999 V2000
    4.6790   -8.0952   -8.2048 C   0  0  0  0  0
    4.1308   -9.5296   -8.2811 C   0  0  0  0  0
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    1.6774   -7.6696   -6.8845 C   0  0  0  0  0
    0.2265   -7.3997   -3.4445 N   0  0  0  0  0
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    0.2370   -5.8678   -0.8416 C   0  0  0  0  0
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    0.3885   -5.6728    1.4457 N   0  0  0  0  0
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    0.3773   -6.6711    4.7699 C   0  0  0  0  0
    1.6257   -6.6714    3.9401 C   0  0  0  0  0
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    0.9394   -4.5902    4.2344 H   0  0  0  0  0
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    1.7015   -7.3923    3.1333 H   0  0  0  0  0
   -1.1057   -3.8901   -1.1183 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 39  1  0  0  0
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 12 13  1  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
CHEMBL42267

>  <PubChem CID>
10549600

>  <Formula>
C20H29N3O4

>  <Molecular Weight>
375.469000

>  <IUPAC Name>
1-(dicyclopropylmethylideneamino)oxy-3-[4-(2-methyl-2-nitropropyl)anilino]propan-2-ol

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(CC1=CC=C(C=C1)NCC(CON=C(C2CC2)C3CC3)O)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(C)(CC1=CC=C(C=C1)NCC(CON=C(C2CC2)C3CC3)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H29N3O4/c1-20(2,23(25)26)11-14-3-9-17(10-4-14)21-12-18(24)13-27-22-19(15-5-6-15)16-7-8-16/h3-4,9-10,15-16,18,21,24H,5-8,11-13H2,1-2H3

>  <InChI Key>
LAYFYVAWRJMLET-UHFFFAOYSA-N

