
 MLS002473340

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0444    0.8741    0.0515 C   0  0  0  0  0
    1.5345    0.7463   -0.0835 C   0  0  0  0  0
    2.3357    1.8954   -0.0842 C   0  0  0  0  0
    3.7020    1.7190   -0.2032 C   0  0  0  0  0
    4.3019    0.4684   -0.3286 C   0  0  0  0  0
    3.5219   -0.6712   -0.3594 C   0  0  0  0  0
    2.1327   -0.5253   -0.2356 C   0  0  0  0  0
    5.7023    0.5853   -0.3939 N   0  0  0  0  0
    6.0899    1.9147   -0.3175 C   0  0  0  0  0
    7.2042    2.3935   -0.3198 O   0  0  0  0  0
    4.7693    2.7191   -0.2051 C   0  0  0  0  0
    4.6455    3.9195   -0.1328 O   0  0  0  0  0
    6.6338   -0.5169   -0.4665 C   0  0  0  0  0
    6.6633   -1.3577    0.7912 C   0  0  0  0  0
    6.9622   -0.7810    2.0340 C   0  0  0  0  0
    6.9614   -1.5566    3.1967 C   0  0  0  0  0
    6.6709   -2.9268    3.1395 C   0  0  0  0  0
    6.3942   -3.5075    1.8933 C   0  0  0  0  0
    6.3971   -2.7329    0.7312 C   0  0  0  0  0
    6.6498   -3.7777    4.3858 C   0  0  0  0  0
    5.4288   -4.3404    4.6076 F   0  0  0  0  0
    7.5311   -4.8143    4.3235 F   0  0  0  0  0
    6.9568   -3.0937    5.5227 F   0  0  0  0  0
   -0.4195   -0.0929    0.2729 H   0  0  0  0  0
   -0.3855    1.2595   -0.8779 H   0  0  0  0  0
   -0.2058    1.5524    0.8738 H   0  0  0  0  0
    1.9124    2.8903    0.0175 H   0  0  0  0  0
    3.9479   -1.6615   -0.4652 H   0  0  0  0  0
    1.5090   -1.4186   -0.2480 H   0  0  0  0  0
    7.6451   -0.1320   -0.6471 H   0  0  0  0  0
    6.3675   -1.1236   -1.3403 H   0  0  0  0  0
    7.1949    0.2807    2.1059 H   0  0  0  0  0
    7.1882   -1.0815    4.1505 H   0  0  0  0  0
    6.1724   -4.5721    1.8254 H   0  0  0  0  0
    6.1794   -3.2126   -0.2211 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
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 17 18  1  0  0  0
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 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
MLS002473340

>  <PubChem CID>
44158143

>  <Formula>
C17H12F3NO2

>  <Molecular Weight>
319.283000

>  <IUPAC Name>
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2,3-dione

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N(C(=O)C2=O)CC3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C(=O)C2=O)CC3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C17H12F3NO2/c1-10-2-7-14-13(8-10)15(22)16(23)21(14)9-11-3-5-12(6-4-11)17(18,19)20/h2-8H,9H2,1H3

>  <InChI Key>
BGEGWFXBJCLXQF-UHFFFAOYSA-N

