
 CHEMBL503735

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.9945    1.3212   -0.2168 C   0  0  0  0  0
    4.2871    0.3121   -1.1244 C   0  0  0  0  0
    3.3709   -0.7209   -1.2379 C   0  0  0  0  0
    2.1800   -0.8162   -0.5039 C   0  0  0  0  0
    1.8932    0.2050    0.3953 C   0  0  0  0  0
    2.8087    1.2672    0.5337 C   0  0  0  0  0
    0.4642    0.3063    1.3425 Cl  0  0  0  0  0
    1.4838   -1.9960   -0.8795 N   0  0  0  0  0
    2.1790   -2.6896   -1.8636 C   0  0  0  0  0
    1.8959   -3.7273   -2.4252 O   0  0  0  0  0
    3.4527   -1.8729   -2.1287 C   0  0  0  0  0
    4.3383   -2.1271   -2.9118 O   0  0  0  0  0
    0.2448   -2.5094   -0.3372 C   0  0  0  0  0
    0.4287   -3.3563    0.9052 C   0  0  0  0  0
    1.2090   -4.5224    0.8740 C   0  0  0  0  0
    1.3664   -5.3127    2.0165 C   0  0  0  0  0
    0.7391   -4.9606    3.2179 C   0  0  0  0  0
   -0.0620   -3.8107    3.2460 C   0  0  0  0  0
   -0.2229   -3.0253    2.1007 C   0  0  0  0  0
    0.9074   -5.7934    4.4644 C   0  0  0  0  0
    1.4809   -5.0929    5.4826 F   0  0  0  0  0
   -0.2797   -6.2517    4.9505 F   0  0  0  0  0
    1.6876   -6.8958    4.2861 F   0  0  0  0  0
    4.6787    2.1581   -0.0904 H   0  0  0  0  0
    5.1920    0.3295   -1.7249 H   0  0  0  0  0
    2.5978    2.0770    1.2318 H   0  0  0  0  0
   -0.2283   -3.1482   -1.0950 H   0  0  0  0  0
   -0.4599   -1.6890   -0.1804 H   0  0  0  0  0
    1.6931   -4.8409   -0.0480 H   0  0  0  0  0
    1.9798   -6.2111    1.9577 H   0  0  0  0  0
   -0.5714   -3.5232    4.1651 H   0  0  0  0  0
   -0.8705   -2.1530    2.1562 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 11  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 26  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 27  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL503735

>  <PubChem CID>
44158142

>  <Formula>
C16H9ClF3NO2

>  <Molecular Weight>
339.698000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C16H9ClF3NO2/c17-12-3-1-2-11-13(12)21(15(23)14(11)22)8-9-4-6-10(7-5-9)16(18,19)20/h1-7H,8H2

>  <InChI Key>
MIAQTWNDRFRVOQ-UHFFFAOYSA-N

