
 CHEMBL3810209

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.4471   -4.7958    2.6079 C   0  0  0  0  0
    0.7191   -3.6780    3.3936 C   0  0  0  0  0
    2.0401   -3.3050    3.6446 C   0  0  0  0  0
    3.1031   -4.0413    3.1036 C   0  0  0  0  0
    2.8178   -5.1662    2.3182 C   0  0  0  0  0
    1.4957   -5.5412    2.0725 C   0  0  0  0  0
    4.5328   -3.6341    3.3642 C   0  0  0  0  0
    4.8942   -2.2525    2.8052 C   0  0  0  0  0
    4.8105   -2.1698    1.2818 C   0  0  0  0  0
    5.6266   -3.1768    0.6686 O   0  0  0  0  0
    6.9390   -2.8736    0.5433 C   0  0  0  0  0
    7.4794   -1.8351    0.8921 O   0  0  0  0  0
    7.6921   -3.9702   -0.0877 C   0  0  0  0  0
    7.1717   -5.1661   -0.4042 C   0  0  0  0  0
    7.9233   -6.1793   -1.0682 C   0  0  0  0  0
    8.0928   -6.2198   -2.4436 C   0  0  0  0  0
    8.9047   -7.3005   -2.6988 N   0  0  0  0  0
    9.2469   -7.9519   -1.5387 C   0  0  0  0  0
   10.0568   -9.0828   -1.3555 C   0  0  0  0  0
   10.2482   -9.5443   -0.0495 C   0  0  0  0  0
    9.6558   -8.9140    1.0362 C   0  0  0  0  0
    8.8550   -7.7915    0.8207 C   0  0  0  0  0
    8.6315   -7.2761   -0.4777 C   0  0  0  0  0
    8.1049   -6.9941    2.1353 Cl  0  0  0  0  0
   11.2433  -10.9263    0.2124 Cl  0  0  0  0  0
    7.5797   -5.3545   -3.4701 C   0  0  0  0  0
    6.8017   -4.4195   -3.3672 O   0  0  0  0  0
    8.0859   -5.6905   -4.6766 O   0  0  0  0  0
   -0.5817   -5.0873    2.4149 H   0  0  0  0  0
   -0.0972   -3.0966    3.8136 H   0  0  0  0  0
    2.2350   -2.4341    4.2660 H   0  0  0  0  0
    3.6243   -5.7572    1.8897 H   0  0  0  0  0
    1.2845   -6.4156    1.4627 H   0  0  0  0  0
    5.2212   -4.3881    2.9621 H   0  0  0  0  0
    4.6940   -3.6355    4.4497 H   0  0  0  0  0
    5.9205   -2.0289    3.1202 H   0  0  0  0  0
    4.2546   -1.4771    3.2416 H   0  0  0  0  0
    5.0967   -1.1713    0.9292 H   0  0  0  0  0
    3.7830   -2.3335    0.9399 H   0  0  0  0  0
    8.7305   -3.7343   -0.2930 H   0  0  0  0  0
    6.1302   -5.3926   -0.1869 H   0  0  0  0  0
    9.2046   -7.5614   -3.6296 H   0  0  0  0  0
   10.5241   -9.5824   -2.1989 H   0  0  0  0  0
    9.8136   -9.2869    2.0440 H   0  0  0  0  0
    7.6782   -5.0191   -5.2648 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3810209

>  <PubChem CID>
127043408

>  <Formula>
C21H17Cl2NO4

>  <Molecular Weight>
418.270000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H17Cl2NO4/c22-14-11-16(23)19-15(20(21(26)27)24-17(19)12-14)8-9-18(25)28-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,24H,4,7,10H2,(H,26,27)/b9-8+

>  <InChI Key>
MJDNTVNNTQPWHL-CMDGGOBGSA-N

