
 CHEMBL3808722

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.0765   -4.8823   -6.1710 C   0  0  0  0  0
    1.0951   -4.3745   -6.9751 C   0  0  0  0  0
    2.3930   -4.2615   -6.4731 C   0  0  0  0  0
    2.6850   -4.6570   -5.1611 C   0  0  0  0  0
    1.6537   -5.1746   -4.3647 C   0  0  0  0  0
    0.3557   -5.2822   -4.8661 C   0  0  0  0  0
    4.0911   -4.5502   -4.6244 C   0  0  0  0  0
    4.2069   -3.5624   -3.4591 C   0  0  0  0  0
    5.6488   -3.4710   -2.9666 C   0  0  0  0  0
    5.7782   -2.5627   -1.7467 C   0  0  0  0  0
    7.1525   -2.4949   -1.3367 O   0  0  0  0  0
    7.5784   -3.5274   -0.5656 C   0  0  0  0  0
    6.9053   -4.4614   -0.1616 O   0  0  0  0  0
    9.0241   -3.3582   -0.3447 C   0  0  0  0  0
    9.7251   -4.3320    0.2563 C   0  0  0  0  0
   11.1337   -4.2665    0.4650 C   0  0  0  0  0
   11.7217   -3.7437    1.6058 C   0  0  0  0  0
   13.0816   -3.8589    1.4249 N   0  0  0  0  0
   13.3768   -4.4481    0.2195 C   0  0  0  0  0
   14.6257   -4.7514   -0.3437 C   0  0  0  0  0
   14.6439   -5.3681   -1.5984 C   0  0  0  0  0
   13.4699   -5.6729   -2.2726 C   0  0  0  0  0
   12.2434   -5.3550   -1.6872 C   0  0  0  0  0
   12.1636   -4.7303   -0.4197 C   0  0  0  0  0
   10.7809   -5.7205   -2.4951 Cl  0  0  0  0  0
   16.1597   -5.7577   -2.3185 Cl  0  0  0  0  0
   11.1324   -3.1752    2.7857 C   0  0  0  0  0
    9.9538   -3.0028    3.0499 O   0  0  0  0  0
   12.0888   -2.8103    3.6684 O   0  0  0  0  0
   -0.9333   -4.9701   -6.5624 H   0  0  0  0  0
    0.8798   -4.0682   -7.9952 H   0  0  0  0  0
    3.1756   -3.8661   -7.1165 H   0  0  0  0  0
    1.8566   -5.5016   -3.3474 H   0  0  0  0  0
   -0.4363   -5.6820   -4.2383 H   0  0  0  0  0
    4.7733   -4.2436   -5.4274 H   0  0  0  0  0
    4.4192   -5.5489   -4.3093 H   0  0  0  0  0
    3.5610   -3.8775   -2.6307 H   0  0  0  0  0
    3.8593   -2.5702   -3.7732 H   0  0  0  0  0
    6.3005   -3.0976   -3.7665 H   0  0  0  0  0
    6.0219   -4.4730   -2.7230 H   0  0  0  0  0
    5.1400   -2.8932   -0.9186 H   0  0  0  0  0
    5.4704   -1.5430   -2.0027 H   0  0  0  0  0
    9.4870   -2.4507   -0.7086 H   0  0  0  0  0
    9.2177   -5.2339    0.5963 H   0  0  0  0  0
   13.7598   -3.5501    2.1091 H   0  0  0  0  0
   15.5495   -4.5182    0.1777 H   0  0  0  0  0
   13.5012   -6.1546   -3.2455 H   0  0  0  0  0
   11.5587   -2.4558    4.4142 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 27  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3808722

>  <PubChem CID>
127043409

>  <Formula>
C22H19Cl2NO4

>  <Molecular Weight>
432.297000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C22H19Cl2NO4/c23-15-12-17(24)20-16(21(22(27)28)25-18(20)13-15)9-10-19(26)29-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12-13,25H,4-5,8,11H2,(H,27,28)/b10-9+

>  <InChI Key>
VGWGLUANXTUFPH-MDZDMXLPSA-N

