
 CHEMBL42337

 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.4140   -5.9522    3.0277 C   0  0  0  0  0
    0.9339   -6.4530    3.4463 C   0  0  0  0  0
    0.7921   -5.0447    2.9176 C   0  0  0  0  0
    0.8752   -3.8573    3.8028 C   0  0  0  0  0
    0.2034   -2.7671    3.5943 N   0  0  0  0  0
   -0.5041   -2.8110    2.3815 O   0  0  0  0  0
   -1.3563   -1.6622    2.2968 C   0  0  0  0  0
   -2.7538   -2.0318    2.8021 C   0  0  0  0  0
   -3.3684   -3.1685    1.9611 C   0  0  0  0  0
   -4.7660   -3.4118    2.3514 N   0  0  0  0  0
   -5.7673   -2.5345    1.9158 C   0  0  0  0  0
   -5.7725   -1.9343    0.6524 C   0  0  0  0  0
   -6.8306   -1.1117    0.2415 C   0  0  0  0  0
   -7.9313   -0.8926    1.0778 C   0  0  0  0  0
   -7.9593   -1.5331    2.3219 C   0  0  0  0  0
   -6.8992   -2.3537    2.7228 C   0  0  0  0  0
   -9.0759   -0.0067    0.6556 C   0  0  0  0  0
  -10.2578   -0.6793    0.5776 F   0  0  0  0  0
   -9.2885    1.0205    1.5251 F   0  0  0  0  0
   -8.8966    0.5728   -0.5650 F   0  0  0  0  0
   -2.6880   -2.4499    4.1789 O   0  0  0  0  0
    1.7357   -3.8983    5.0074 C   0  0  0  0  0
    3.1578   -4.4032    4.9455 C   0  0  0  0  0
    2.8990   -2.9390    5.1212 C   0  0  0  0  0
   -0.8425   -6.3380    2.1103 H   0  0  0  0  0
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    1.1052   -6.6114    4.5054 H   0  0  0  0  0
    1.1802   -4.8680    1.9188 H   0  0  0  0  0
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   -3.3920   -1.1424    2.7687 H   0  0  0  0  0
   -2.8272   -4.1007    2.1606 H   0  0  0  0  0
   -3.2698   -2.9747    0.8888 H   0  0  0  0  0
   -4.8057   -3.5359    3.3652 H   0  0  0  0  0
   -4.9645   -2.1064   -0.0515 H   0  0  0  0  0
   -6.7909   -0.6546   -0.7461 H   0  0  0  0  0
   -8.8118   -1.4033    2.9871 H   0  0  0  0  0
   -6.9610   -2.8497    3.6888 H   0  0  0  0  0
   -1.7709   -2.7746    4.3127 H   0  0  0  0  0
    1.1865   -4.0996    5.9231 H   0  0  0  0  0
    3.5561   -4.7346    3.9927 H   0  0  0  0  0
    3.5310   -4.9610    5.7968 H   0  0  0  0  0
    3.0944   -2.4958    6.0908 H   0  0  0  0  0
    3.1087   -2.2812    4.2848 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4 22  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 20  1  0  0  0
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 17 18  1  0  0  0
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 22 23  1  0  0  0
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 24 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42337

>  <PubChem CID>
10523732

>  <Formula>
C17H21F3N2O2

>  <Molecular Weight>
342.362000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1C(=NOCC(CNC2=CC=C(C=C2)C(F)(F)F)O)C3CC3

>  <Isomeric SMILES>
C1CC1C(=NOCC(CNC2=CC=C(C=C2)C(F)(F)F)O)C3CC3

>  <InChI Std. ID>
InChI=1S/C17H21F3N2O2/c18-17(19,20)13-5-7-14(8-6-13)21-9-15(23)10-24-22-16(11-1-2-11)12-3-4-12/h5-8,11-12,15,21,23H,1-4,9-10H2

>  <InChI Key>
ATQWRWLPKWOPMP-UHFFFAOYSA-N

