
 CHEMBL3809106

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.7316    2.7308   -1.5228 C   0  0  0  0  0
    2.2532    2.5716   -1.4647 C   0  0  0  0  0
    2.8499    2.8314   -2.8492 C   0  0  0  0  0
    2.8338    3.5079   -0.3879 C   0  0  0  0  0
    4.3418    3.3517   -0.1877 C   0  0  0  0  0
    4.8630    4.2830    0.9047 C   0  0  0  0  0
    6.2769    4.0963    1.0713 O   0  0  0  0  0
    7.0683    4.8278    0.2447 C   0  0  0  0  0
    6.7039    5.6337   -0.5926 O   0  0  0  0  0
    8.4697    4.4594    0.5270 C   0  0  0  0  0
    9.4734    5.0171   -0.1677 C   0  0  0  0  0
   10.8627    4.7083   -0.0029 C   0  0  0  0  0
   11.4025    3.4260    0.0164 C   0  0  0  0  0
   12.7612    3.5811    0.1731 N   0  0  0  0  0
   13.1182    4.9036    0.2062 C   0  0  0  0  0
   14.3952    5.4750    0.3144 C   0  0  0  0  0
   14.4881    6.8684    0.3290 C   0  0  0  0  0
   13.3567    7.6667    0.2507 C   0  0  0  0  0
   12.0996    7.0665    0.1466 C   0  0  0  0  0
   11.9431    5.6584    0.1088 C   0  0  0  0  0
   10.6945    8.0392    0.0812 Cl  0  0  0  0  0
   16.0408    7.6040    0.4523 Cl  0  0  0  0  0
   10.7996    2.1264   -0.1204 C   0  0  0  0  0
    9.6334    1.8276   -0.3165 O   0  0  0  0  0
   11.7335    1.1552    0.0013 O   0  0  0  0  0
    0.2769    2.4788   -0.5590 H   0  0  0  0  0
    0.2977    2.0675   -2.2787 H   0  0  0  0  0
    0.4491    3.7592   -1.7730 H   0  0  0  0  0
    2.4730    1.5332   -1.1860 H   0  0  0  0  0
    2.7434    3.8828   -3.1365 H   0  0  0  0  0
    2.3512    2.2206   -3.6096 H   0  0  0  0  0
    3.9131    2.5745   -2.8791 H   0  0  0  0  0
    2.3298    3.3058    0.5663 H   0  0  0  0  0
    2.6084    4.5503   -0.6467 H   0  0  0  0  0
    4.8790    3.5622   -1.1182 H   0  0  0  0  0
    4.5841    2.3141    0.0735 H   0  0  0  0  0
    4.3945    4.0369    1.8638 H   0  0  0  0  0
    4.6275    5.3327    0.6922 H   0  0  0  0  0
    8.6355    3.7091    1.2895 H   0  0  0  0  0
    9.2289    5.7768   -0.9098 H   0  0  0  0  0
   13.4028    2.7996    0.2202 H   0  0  0  0  0
   15.2844    4.8551    0.3821 H   0  0  0  0  0
   13.4444    8.7492    0.2723 H   0  0  0  0  0
   11.2012    0.3389   -0.1110 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  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 39  1  0  0  0
 11 12  1  0  0  0
 11 40  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 41  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  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 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3809106

>  <PubChem CID>
127044872

>  <Formula>
C18H19Cl2NO4

>  <Molecular Weight>
384.253000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H19Cl2NO4/c1-10(2)4-3-7-25-15(22)6-5-12-16-13(20)8-11(19)9-14(16)21-17(12)18(23)24/h5-6,8-10,21H,3-4,7H2,1-2H3,(H,23,24)/b6-5+

>  <InChI Key>
BIAMWIJIRVZOIU-AATRIKPKSA-N

