
 CHEMBL504572

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.2128    4.0196    1.7622 C   0  0  0  0  0
    3.8297    2.7068    2.0309 C   0  0  0  0  0
    3.8958    1.7431    1.0243 C   0  0  0  0  0
    4.3478    2.0565   -0.2586 C   0  0  0  0  0
    4.7121    3.3807   -0.5082 C   0  0  0  0  0
    4.6541    4.3574    0.4848 C   0  0  0  0  0
    5.1499    3.7319   -1.7257 F   0  0  0  0  0
    4.4137    1.0261   -1.3513 C   0  0  0  0  0
    5.2215   -0.1289   -1.0298 N   0  0  0  0  0
    6.6079   -0.1256   -0.7910 C   0  0  0  0  0
    7.0533   -1.4014   -0.4577 C   0  0  0  0  0
    8.3651   -1.6818   -0.1274 C   0  0  0  0  0
    9.2725   -0.6205   -0.1186 C   0  0  0  0  0
    8.8526    0.6649   -0.5134 C   0  0  0  0  0
    7.5090    0.9211   -0.8454 C   0  0  0  0  0
   10.5295   -0.9676    0.2809 O   0  0  0  0  0
   11.3817    0.0462    0.7912 C   0  0  0  0  0
   12.2557   -0.5220    1.6510 F   0  0  0  0  0
   12.0791    0.6133   -0.2144 F   0  0  0  0  0
   10.7056    1.0036    1.4616 F   0  0  0  0  0
    5.9051   -2.2993   -0.5150 C   0  0  0  0  0
    5.9059   -3.4945   -0.3101 O   0  0  0  0  0
    4.7005   -1.4094   -0.9051 C   0  0  0  0  0
    3.5663   -1.8025   -1.0729 O   0  0  0  0  0
    3.5187    0.4908    1.3150 F   0  0  0  0  0
    4.1644    4.7748    2.5428 H   0  0  0  0  0
    3.4771    2.4244    3.0191 H   0  0  0  0  0
    4.9537    5.3755    0.2537 H   0  0  0  0  0
    4.8122    1.4510   -2.2796 H   0  0  0  0  0
    3.3899    0.7020   -1.5764 H   0  0  0  0  0
    8.6658   -2.6904    0.1412 H   0  0  0  0  0
    9.5534    1.4959   -0.5667 H   0  0  0  0  0
    7.2103    1.9240   -1.1334 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL504572

>  <PubChem CID>
44158314

>  <Formula>
C16H8F5NO3

>  <Molecular Weight>
357.236000

>  <IUPAC Name>
1-[(2,6-difluorophenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=C(C(=C1)F)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)F

>  <Isomeric SMILES>
C1=CC(=C(C(=C1)F)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)F

>  <InChI Std. ID>
InChI=1S/C16H8F5NO3/c17-11-2-1-3-12(18)10(11)7-22-13-5-4-8(25-16(19,20)21)6-9(13)14(23)15(22)24/h1-6H,7H2

>  <InChI Key>
AYRKYVNIAKPFKS-UHFFFAOYSA-N

