
 CHEMBL21992

 68 72  0  0  0  0  0  0  0  0999 V2000
    4.6723    3.6208    4.7466 C   0  0  0  0  0
    5.3757    2.7349    3.7451 C   0  0  0  0  0
    6.2054    1.9152    4.1346 O   0  0  0  0  0
    5.0139    2.9347    2.4244 N   0  0  0  0  0
    4.0064    3.8986    1.9464 C   0  0  0  0  0
    3.9620    3.8070    0.4178 C   0  0  0  0  0
    4.9040    2.6782    0.1431 C   0  0  0  0  0
    5.4997    2.2150    1.3158 C   0  0  0  0  0
    6.4227    1.1824    1.2800 C   0  0  0  0  0
    6.7138    0.5948    0.0390 C   0  0  0  0  0
    6.1196    1.0737   -1.1402 C   0  0  0  0  0
    5.2068    2.1283   -1.0948 C   0  0  0  0  0
    7.6662   -0.4578   -0.0490 N   0  0  0  0  0
    7.1597   -1.8524    0.0679 C   0  0  0  0  0
    6.3017   -2.2772   -1.1450 C   0  0  0  0  0
    5.7712   -3.7013   -0.9729 C   0  0  0  0  0
    5.0454   -3.7952    0.2905 N   0  0  0  0  0
    5.8856   -3.5411    1.4604 C   0  0  0  0  0
    6.4280   -2.1174    1.4020 C   0  0  0  0  0
    3.6746   -3.9833    0.4882 C   0  0  0  0  0
    3.1863   -4.0494    1.6182 O   0  0  0  0  0
    2.7196   -4.1413   -0.6426 C   0  0  0  0  0
    1.6939   -5.0876   -0.4875 C   0  0  0  0  0
    0.7118   -5.2463   -1.4685 C   0  0  0  0  0
    0.7478   -4.4577   -2.6153 C   0  0  0  0  0
    1.7452   -3.4940   -2.7681 C   0  0  0  0  0
    2.7135   -3.3190   -1.7718 C   0  0  0  0  0
    9.0424   -0.2195    0.0612 C   0  0  0  0  0
    9.8762   -1.1170    0.1789 O   0  0  0  0  0
    9.4875    1.2083   -0.0271 C   0  0  0  0  0
   10.7412    1.5654    0.2948 C   0  0  0  0  0
   11.2130    2.9581    0.2659 C   0  0  0  0  0
   12.1419    3.3770    1.2275 C   0  0  0  0  0
   12.6149    4.6921    1.2387 C   0  0  0  0  0
   12.1719    5.6017    0.2810 C   0  0  0  0  0
   11.2641    5.1949   -0.6934 C   0  0  0  0  0
   10.7924    3.8789   -0.7049 C   0  0  0  0  0
    4.9134    4.6696    4.5580 H   0  0  0  0  0
    5.0118    3.3682    5.7560 H   0  0  0  0  0
    3.5923    3.4628    4.7026 H   0  0  0  0  0
    4.2749    4.9067    2.2809 H   0  0  0  0  0
    3.0370    3.6387    2.3863 H   0  0  0  0  0
    4.3218    4.7334   -0.0422 H   0  0  0  0  0
    2.9523    3.5864    0.0618 H   0  0  0  0  0
    6.9015    0.8182    2.1814 H   0  0  0  0  0
    6.3831    0.6353   -2.0996 H   0  0  0  0  0
    4.7547    2.5049   -2.0028 H   0  0  0  0  0
    8.0316   -2.5184    0.0632 H   0  0  0  0  0
    6.8942   -2.2073   -2.0646 H   0  0  0  0  0
    5.4509   -1.5971   -1.2575 H   0  0  0  0  0
    5.1587   -4.0032   -1.8230 H   0  0  0  0  0
    6.6055   -4.4119   -0.9289 H   0  0  0  0  0
    5.3339   -3.6855    2.3945 H   0  0  0  0  0
    6.7037   -4.2702    1.4532 H   0  0  0  0  0
    5.5811   -1.4308    1.5160 H   0  0  0  0  0
    7.1049   -1.9400    2.2453 H   0  0  0  0  0
    1.6457   -5.6925    0.4187 H   0  0  0  0  0
   -0.0822   -5.9720   -1.3276 H   0  0  0  0  0
   -0.0146   -4.5789   -3.3811 H   0  0  0  0  0
    1.7556   -2.8637   -3.6538 H   0  0  0  0  0
    3.4343   -2.5170   -1.8846 H   0  0  0  0  0
    8.7722    1.9503   -0.3477 H   0  0  0  0  0
   11.4530    0.8187    0.6405 H   0  0  0  0  0
   12.4960    2.6841    1.9887 H   0  0  0  0  0
   13.3270    5.0051    1.9976 H   0  0  0  0  0
   12.5383    6.6251    0.2916 H   0  0  0  0  0
   10.9234    5.8995   -1.4468 H   0  0  0  0  0
   10.0970    3.5837   -1.4865 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  4  1  0  0  0
  2  3  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 13 28  1  0  0  0
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 14 15  1  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 36 37  2  0  0  0
 36 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL21992

>  <PubChem CID>
11306461

>  <Formula>
C31H31N3O3

>  <Molecular Weight>
493.607000

>  <IUPAC Name>
(E)-N-(1-acetyl-2,3-dihydroindol-6-yl)-N-(1-benzoylpiperidin-4-yl)-3-phenylprop-2-enamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)N1CCC2=C1C=C(C=C2)N(C3CCN(CC3)C(=O)C4=CC=CC=C4)C(=O)C=CC5=CC=CC=C5

>  <Isomeric SMILES>
CC(=O)N1CCC2=C1C=C(C=C2)N(C3CCN(CC3)C(=O)C4=CC=CC=C4)C(=O)/C=C/C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H31N3O3/c1-23(35)33-21-16-25-13-14-28(22-29(25)33)34(30(36)15-12-24-8-4-2-5-9-24)27-17-19-32(20-18-27)31(37)26-10-6-3-7-11-26/h2-15,22,27H,16-21H2,1H3/b15-12+

>  <InChI Key>
AVCABACOWGQOCC-NTCAYCPXSA-N

