
 CHEMBL2381694

 37 39  0  0  0  0  0  0  0  0999 V2000
    6.3711    2.8960    4.4999 C   0  0  0  0  0
    7.4760    2.1518    4.0968 C   0  0  0  0  0
    7.3295    1.1658    3.1193 C   0  0  0  0  0
    6.0823    0.9100    2.5397 C   0  0  0  0  0
    4.9746    1.6418    2.9660 C   0  0  0  0  0
    5.1223    2.6390    3.9374 C   0  0  0  0  0
    6.1033   -0.0440    1.5637 O   0  0  0  0  0
    4.8717   -0.4502    0.9643 C   0  0  0  0  0
    5.1667   -1.0424   -0.4200 C   0  0  0  0  0
    5.9072   -2.2866   -0.3895 N   0  0  0  0  0
    7.3077   -2.3971   -0.3742 C   0  0  0  0  0
    7.7065   -3.7319   -0.3332 C   0  0  0  0  0
    9.0334   -4.1328   -0.2888 C   0  0  0  0  0
    9.9974   -3.1256   -0.2479 C   0  0  0  0  0
    9.6044   -1.7712   -0.3234 C   0  0  0  0  0
    8.2559   -1.3957   -0.3873 C   0  0  0  0  0
   11.3462   -3.2999   -0.1287 O   0  0  0  0  0
   11.8221   -4.5561    0.3304 C   0  0  0  0  0
   11.8599   -5.4398   -0.6866 F   0  0  0  0  0
   13.0783   -4.3909    0.8018 F   0  0  0  0  0
   11.0647   -5.0504    1.3317 F   0  0  0  0  0
    6.4906   -4.5461   -0.3193 C   0  0  0  0  0
    6.4252   -5.7535   -0.3100 O   0  0  0  0  0
    5.3141   -3.5357   -0.3254 C   0  0  0  0  0
    4.1339   -3.8212   -0.2812 O   0  0  0  0  0
    6.4817    3.6728    5.2521 H   0  0  0  0  0
    8.4512    2.3399    4.5377 H   0  0  0  0  0
    8.1976    0.5913    2.8054 H   0  0  0  0  0
    3.9814    1.4781    2.5644 H   0  0  0  0  0
    4.2586    3.2194    4.2528 H   0  0  0  0  0
    4.2037    0.4008    0.8002 H   0  0  0  0  0
    4.3818   -1.1851    1.6126 H   0  0  0  0  0
    5.7154   -0.3213   -1.0357 H   0  0  0  0  0
    4.2104   -1.2388   -0.9193 H   0  0  0  0  0
    9.2696   -5.1922   -0.2683 H   0  0  0  0  0
   10.3672   -0.9932   -0.3080 H   0  0  0  0  0
    7.9895   -0.3449   -0.4164 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 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  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 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381694

>  <PubChem CID>
57525860

>  <Formula>
C17H12F3NO4

>  <Molecular Weight>
351.281000

>  <IUPAC Name>
1-(2-phenoxyethyl)-5-(trifluoromethoxy)indole-2,3-dione

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O

>  <InChI Std. ID>
InChI=1S/C17H12F3NO4/c18-17(19,20)25-12-6-7-14-13(10-12)15(22)16(23)21(14)8-9-24-11-4-2-1-3-5-11/h1-7,10H,8-9H2

>  <InChI Key>
LSQVHDRSPDDZCD-UHFFFAOYSA-N

