
 CHEMBL332422

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.4025   -0.6485    1.3609 C   0  0  0  0  0
    4.3028   -0.6749    0.1392 C   0  0  0  0  0
    4.8414    0.6345   -0.0888 O   0  0  0  0  0
    4.0868    1.4629   -0.8507 C   0  0  0  0  0
    3.0410    1.1741   -1.4130 O   0  0  0  0  0
    4.6399    2.8316   -0.8775 C   0  0  0  0  0
    5.8125    3.1749   -0.3236 C   0  0  0  0  0
    6.3475    4.4952   -0.2352 C   0  0  0  0  0
    7.7034    4.7378   -0.2173 C   0  0  0  0  0
    7.8943    6.0805   -0.0189 N   0  0  0  0  0
    6.6756    6.7216    0.0800 C   0  0  0  0  0
    5.6805    5.7491   -0.0759 C   0  0  0  0  0
    4.3307    6.1633   -0.0053 C   0  0  0  0  0
    4.0063    7.5124    0.1870 C   0  0  0  0  0
    5.0193    8.4427    0.3867 C   0  0  0  0  0
    6.3658    8.0679    0.3261 C   0  0  0  0  0
    2.6639    7.7814    0.2014 O   0  0  0  0  0
    2.2355    9.0912   -0.1791 C   0  0  0  0  0
    2.2076    9.2708   -1.6801 C   0  0  0  0  0
    1.0892    8.8647   -2.4220 C   0  0  0  0  0
    1.0618    9.0230   -3.8092 C   0  0  0  0  0
    2.1571    9.5745   -4.4716 C   0  0  0  0  0
    3.2791    9.9697   -3.7477 C   0  0  0  0  0
    3.3034    9.8219   -2.3602 C   0  0  0  0  0
    9.1970    6.7244    0.0649 C   0  0  0  0  0
    9.6246    6.9284    1.5093 C   0  0  0  0  0
    9.2577    7.9410    2.1145 O   0  0  0  0  0
   10.4125    5.9573    2.1276 N   0  0  0  0  0
   10.7510    6.1563    3.5298 C   0  0  0  0  0
   11.2022    4.9525    1.4082 C   0  0  0  0  0
   12.5142    5.5321    0.8665 C   0  0  0  0  0
   13.2827    4.5193    0.0577 C   0  0  0  0  0
   13.0740    4.4065   -1.3236 C   0  0  0  0  0
   13.7773    3.4591   -2.0688 C   0  0  0  0  0
   14.6909    2.6148   -1.4410 C   0  0  0  0  0
   14.9010    2.7152   -0.0671 C   0  0  0  0  0
   14.1987    3.6613    0.6806 C   0  0  0  0  0
    3.0319   -1.6504    1.5941 H   0  0  0  0  0
    2.5458    0.0141    1.2013 H   0  0  0  0  0
    3.9452   -0.2609    2.2297 H   0  0  0  0  0
    3.7737   -1.0535   -0.7426 H   0  0  0  0  0
    5.1505   -1.3437    0.3208 H   0  0  0  0  0
    4.0033    3.5553   -1.3718 H   0  0  0  0  0
    6.4296    2.3951    0.1198 H   0  0  0  0  0
    8.5395    4.0583   -0.3121 H   0  0  0  0  0
    3.5261    5.4420   -0.1060 H   0  0  0  0  0
    4.8043    9.4811    0.6125 H   0  0  0  0  0
    7.1429    8.8077    0.4959 H   0  0  0  0  0
    2.7946    9.8902    0.3188 H   0  0  0  0  0
    1.2110    9.2015    0.1989 H   0  0  0  0  0
    0.2320    8.4199   -1.9213 H   0  0  0  0  0
    0.1879    8.7094   -4.3740 H   0  0  0  0  0
    2.1387    9.6898   -5.5519 H   0  0  0  0  0
    4.1396   10.3884   -4.2629 H   0  0  0  0  0
    4.1914   10.1324   -1.8163 H   0  0  0  0  0
    9.1258    7.7024   -0.4247 H   0  0  0  0  0
    9.9123    6.1483   -0.5240 H   0  0  0  0  0
    9.9988    6.7634    4.0414 H   0  0  0  0  0
   11.7192    6.6606    3.5937 H   0  0  0  0  0
   10.8051    5.1847    4.0298 H   0  0  0  0  0
   10.6065    4.5372    0.5924 H   0  0  0  0  0
   11.3994    4.1150    2.0888 H   0  0  0  0  0
   13.1398    5.8906    1.6937 H   0  0  0  0  0
   12.3161    6.4167    0.2481 H   0  0  0  0  0
   12.3673    5.0583   -1.8321 H   0  0  0  0  0
   13.6147    3.3806   -3.1409 H   0  0  0  0  0
   15.2404    1.8793   -2.0228 H   0  0  0  0  0
   15.6146    2.0569    0.4219 H   0  0  0  0  0
   14.3765    3.7267    1.7519 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
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 17 18  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
 36 68  1  0  0  0
 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL332422

>  <PubChem CID>
10625086

>  <Formula>
C31H32N2O4

>  <Molecular Weight>
496.607000

>  <IUPAC Name>
ethyl (E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoate

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C=CC1=CN(C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC(=O)N(C)CCC4=CC=CC=C4

>  <Isomeric SMILES>
CCOC(=O)/C=C/C1=CN(C2=C1C=C(C=C2)OCC3=CC=CC=C3)CC(=O)N(C)CCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H32N2O4/c1-3-36-31(35)17-14-26-21-33(22-30(34)32(2)19-18-24-10-6-4-7-11-24)29-16-15-27(20-28(26)29)37-23-25-12-8-5-9-13-25/h4-17,20-21H,3,18-19,22-23H2,1-2H3/b17-14+

>  <InChI Key>
CRVNOZOIFJFGRX-SAPNQHFASA-N

