
 CHEMBL3810094

 39 41  0  0  0  0  0  0  0  0999 V2000
    5.5033   -2.1699   -6.9582 C   0  0  0  0  0
    4.3070   -2.6513   -6.4298 C   0  0  0  0  0
    3.8503   -2.1869   -5.1954 C   0  0  0  0  0
    4.5854   -1.2328   -4.4795 C   0  0  0  0  0
    5.7875   -0.7547   -5.0211 C   0  0  0  0  0
    6.2443   -1.2228   -6.2538 C   0  0  0  0  0
    4.1044   -0.7448   -3.1361 C   0  0  0  0  0
    5.0785   -1.0389   -2.1276 O   0  0  0  0  0
    4.9781   -2.2745   -1.5807 C   0  0  0  0  0
    4.1072   -3.1042   -1.7910 O   0  0  0  0  0
    6.1315   -2.4585   -0.6817 C   0  0  0  0  0
    6.3836   -3.6667   -0.1579 C   0  0  0  0  0
    7.4965   -3.9399    0.6910 C   0  0  0  0  0
    8.7609   -4.2670    0.2241 C   0  0  0  0  0
    9.5389   -4.4799    1.3389 N   0  0  0  0  0
    8.8198   -4.2940    2.4938 C   0  0  0  0  0
    9.2322   -4.4081    3.8301 C   0  0  0  0  0
    8.2850   -4.1616    4.8284 C   0  0  0  0  0
    6.9777   -3.8156    4.5168 C   0  0  0  0  0
    6.5985   -3.7125    3.1779 C   0  0  0  0  0
    7.5136   -3.9499    2.1253 C   0  0  0  0  0
    4.9958   -3.2821    2.7638 Cl  0  0  0  0  0
    8.7568   -4.2901    6.4802 Cl  0  0  0  0  0
    9.2619   -4.3913   -1.1169 C   0  0  0  0  0
    8.6831   -4.2076   -2.1744 O   0  0  0  0  0
   10.5629   -4.7586   -1.1076 O   0  0  0  0  0
    5.8621   -2.5397   -7.9148 H   0  0  0  0  0
    3.7335   -3.3976   -6.9732 H   0  0  0  0  0
    2.9252   -2.5884   -4.7859 H   0  0  0  0  0
    6.3805   -0.0249   -4.4743 H   0  0  0  0  0
    7.1824   -0.8549   -6.6604 H   0  0  0  0  0
    3.1194   -1.1498   -2.8725 H   0  0  0  0  0
    3.9882    0.3445   -3.1747 H   0  0  0  0  0
    6.7619   -1.5999   -0.4891 H   0  0  0  0  0
    5.7253   -4.5034   -0.3888 H   0  0  0  0  0
   10.5155   -4.7411    1.2909 H   0  0  0  0  0
   10.2530   -4.6789    4.0827 H   0  0  0  0  0
    6.2542   -3.6259    5.3045 H   0  0  0  0  0
   10.7695   -4.8091   -2.0652 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3810094

>  <PubChem CID>
127043406

>  <Formula>
C19H13Cl2NO4

>  <Molecular Weight>
390.216000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H13Cl2NO4/c20-12-8-14(21)17-13(18(19(24)25)22-15(17)9-12)6-7-16(23)26-10-11-4-2-1-3-5-11/h1-9,22H,10H2,(H,24,25)/b7-6+

>  <InChI Key>
FIRPVHUFZYAWHG-VOTSOKGWSA-N

