
 CHEMBL3809152

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.0474   -0.5655   -2.9777 C   0  0  0  0  0
    7.3005    0.1126   -1.6400 C   0  0  0  0  0
    6.8614    1.5784   -1.6059 C   0  0  0  0  0
    7.5731    2.5041   -2.6009 C   0  0  0  0  0
    9.0876    2.6005   -2.4080 C   0  0  0  0  0
    9.4127    3.0140   -1.0735 O   0  0  0  0  0
    9.3739    4.3489   -0.8443 C   0  0  0  0  0
    9.1596    5.2203   -1.6740 O   0  0  0  0  0
    9.5344    4.6590    0.5889 C   0  0  0  0  0
    9.9360    3.7693    1.5098 C   0  0  0  0  0
    9.9538    4.0435    2.9094 C   0  0  0  0  0
    8.8555    3.8323    3.7284 C   0  0  0  0  0
    9.2459    4.1909    4.9977 N   0  0  0  0  0
   10.5568    4.6010    5.0190 C   0  0  0  0  0
   11.3398    5.0276    6.1031 C   0  0  0  0  0
   12.6645    5.3905    5.8470 C   0  0  0  0  0
   13.1951    5.3384    4.5657 C   0  0  0  0  0
   12.3906    4.9090    3.5091 C   0  0  0  0  0
   11.0435    4.5255    3.7073 C   0  0  0  0  0
   13.0149    4.8297    1.9186 Cl  0  0  0  0  0
   13.6564    5.9118    7.1555 Cl  0  0  0  0  0
    7.5389    3.3461    3.4185 C   0  0  0  0  0
    7.0837    2.9928    2.3437 O   0  0  0  0  0
    6.7709    3.3053    4.5307 O   0  0  0  0  0
    7.3221   -1.6237   -2.9204 H   0  0  0  0  0
    7.6404   -0.1129   -3.7775 H   0  0  0  0  0
    5.9897   -0.5058   -3.2536 H   0  0  0  0  0
    8.3604    0.0248   -1.3784 H   0  0  0  0  0
    6.7456   -0.4315   -0.8659 H   0  0  0  0  0
    7.0043    1.9614   -0.5882 H   0  0  0  0  0
    5.7824    1.6282   -1.8003 H   0  0  0  0  0
    7.1365    3.5035   -2.4828 H   0  0  0  0  0
    7.3578    2.1922   -3.6285 H   0  0  0  0  0
    9.5301    3.2816   -3.1446 H   0  0  0  0  0
    9.5585    1.6255   -2.5688 H   0  0  0  0  0
    9.2621    5.6727    0.8596 H   0  0  0  0  0
   10.2072    2.7581    1.2126 H   0  0  0  0  0
    8.6343    4.1380    5.8022 H   0  0  0  0  0
   10.9317    5.0699    7.1082 H   0  0  0  0  0
   14.2272    5.6259    4.3843 H   0  0  0  0  0
    5.9200    2.9615    4.1818 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3809152

>  <PubChem CID>
127043411

>  <Formula>
C17H17Cl2NO4

>  <Molecular Weight>
370.226000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCOC(=O)C=CC1=C(NC2=CC(=CC(=C21)Cl)Cl)C(=O)O

>  <Isomeric SMILES>
CCCCCOC(=O)/C=C/C1=C(NC2=CC(=CC(=C21)Cl)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H17Cl2NO4/c1-2-3-4-7-24-14(21)6-5-11-15-12(19)8-10(18)9-13(15)20-16(11)17(22)23/h5-6,8-9,20H,2-4,7H2,1H3,(H,22,23)/b6-5+

>  <InChI Key>
AGDQVJZTCVKLOH-AATRIKPKSA-N

