
 CHEMBL3809809

 36 38  0  0  0  0  0  0  0  0999 V2000
   -0.0673   -2.3128    3.6161 C   0  0  0  0  0
   -0.3979   -2.3630    2.2613 C   0  0  0  0  0
    0.5972   -2.2140    1.2942 C   0  0  0  0  0
    1.9218   -2.0218    1.6894 C   0  0  0  0  0
    2.2534   -1.9435    3.0417 C   0  0  0  0  0
    1.2559   -2.1024    4.0051 C   0  0  0  0  0
    2.8579   -1.8341    0.6496 O   0  0  0  0  0
    4.1614   -2.2867    0.7902 C   0  0  0  0  0
    4.6454   -2.9050    1.7260 O   0  0  0  0  0
    4.9116   -1.8782   -0.4155 C   0  0  0  0  0
    6.2513   -1.9720   -0.4148 C   0  0  0  0  0
    7.1135   -1.6513   -1.5100 C   0  0  0  0  0
    7.0005   -2.1671   -2.7951 C   0  0  0  0  0
    8.0625   -1.6606   -3.5102 N   0  0  0  0  0
    8.8634   -0.8673   -2.7287 C   0  0  0  0  0
   10.0500   -0.1978   -3.0653 C   0  0  0  0  0
   10.6801    0.5545   -2.0709 C   0  0  0  0  0
   10.1497    0.6484   -0.7926 C   0  0  0  0  0
    8.9671   -0.0302   -0.4902 C   0  0  0  0  0
    8.2915   -0.8213   -1.4524 C   0  0  0  0  0
    8.2829    0.1002    1.0721 Cl  0  0  0  0  0
   12.1422    1.3841   -2.4468 Cl  0  0  0  0  0
    6.0532   -3.0783   -3.3814 C   0  0  0  0  0
    5.0657   -3.5945   -2.8851 O   0  0  0  0  0
    6.3790   -3.3391   -4.6679 O   0  0  0  0  0
   -0.8410   -2.4331    4.3702 H   0  0  0  0  0
   -1.4308   -2.5171    1.9604 H   0  0  0  0  0
    0.3389   -2.2485    0.2399 H   0  0  0  0  0
    3.2737   -1.7631    3.3657 H   0  0  0  0  0
    1.5133   -2.0592    5.0605 H   0  0  0  0  0
    4.3439   -1.5342   -1.2704 H   0  0  0  0  0
    6.7455   -2.3074    0.4977 H   0  0  0  0  0
    8.2318   -1.8869   -4.4813 H   0  0  0  0  0
   10.4689   -0.2639   -4.0651 H   0  0  0  0  0
   10.6466    1.2446   -0.0326 H   0  0  0  0  0
    5.6772   -3.9685   -4.9385 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 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3809809

>  <PubChem CID>
127043253

>  <Formula>
C18H11Cl2NO4

>  <Molecular Weight>
376.189000

>  <IUPAC Name>
4,6-dichloro-3-[(E)-3-oxo-3-phenoxyprop-1-enyl]-1H-indole-2-carboxylic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)OC(=O)C=CC2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC(=O)/C=C/C2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H11Cl2NO4/c19-10-8-13(20)16-12(17(18(23)24)21-14(16)9-10)6-7-15(22)25-11-4-2-1-3-5-11/h1-9,21H,(H,23,24)/b7-6+

>  <InChI Key>
JFHWPQGVTQOIMA-VOTSOKGWSA-N

