
 CHEMBL319384

 73 75  0  0  0  0  0  0  0  0999 V2000
    2.0252    2.4705   -4.4603 C   0  0  0  0  0
    3.4876    2.5942   -4.0627 C   0  0  0  0  0
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    6.8240    2.1916   -0.3047 C   0  0  0  0  0
    7.4469    3.3220    0.2010 C   0  0  0  0  0
    8.7579    2.9971    0.4820 N   0  0  0  0  0
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    6.6675    7.3405    1.1462 O   0  0  0  0  0
    6.6690    7.8289   -1.1032 N   0  0  0  0  0
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    0.8236    8.5563    3.3372 N   0  0  0  0  0
    0.4563    7.2602    3.2543 C   0  0  0  0  0
    0.6868    6.4632    2.1453 C   0  0  0  0  0
    1.3344    7.0279    1.0507 C   0  0  0  0  0
    1.8984    2.7170   -5.5192 H   0  0  0  0  0
    1.4004    3.1533   -3.8758 H   0  0  0  0  0
    1.6604    1.4504   -4.3032 H   0  0  0  0  0
    3.8285    3.6166   -4.2632 H   0  0  0  0  0
    4.0880    1.9234   -4.6884 H   0  0  0  0  0
    3.3582    1.2324   -2.3918 H   0  0  0  0  0
    3.0907    2.9243   -1.9661 H   0  0  0  0  0
    5.5163    3.4107   -2.4004 H   0  0  0  0  0
    5.7804    1.7198   -2.8130 H   0  0  0  0  0
    5.0398    1.0425   -0.5057 H   0  0  0  0  0
    4.7686    2.7249   -0.0933 H   0  0  0  0  0
    6.8849   -0.6302   -1.1780 H   0  0  0  0  0
    8.9543   -1.9780   -1.0784 H   0  0  0  0  0
   11.1146    1.3865    0.5239 H   0  0  0  0  0
   13.1990   -1.5697    0.1672 H   0  0  0  0  0
   12.3728   -0.4655    1.2723 H   0  0  0  0  0
   12.8345    0.0670   -0.3915 H   0  0  0  0  0
   10.2074    4.4574    0.2671 H   0  0  0  0  0
   10.4948    3.2984    1.6068 H   0  0  0  0  0
    9.2578    4.5478    1.7918 H   0  0  0  0  0
    6.5118    4.8121    1.4522 H   0  0  0  0  0
    7.6271    5.4423   -1.3651 H   0  0  0  0  0
    6.7060    7.4357   -2.0340 H   0  0  0  0  0
    6.5838    9.5797    0.0305 H   0  0  0  0  0
    6.6367   11.1158   -1.9681 H   0  0  0  0  0
    6.7553    9.7128   -3.0312 H   0  0  0  0  0
    8.7850   10.4696   -0.8610 H   0  0  0  0  0
    8.9708   10.7358   -2.6023 H   0  0  0  0  0
    8.9319    9.0870   -1.9644 H   0  0  0  0  0
    4.4105    8.9575   -2.0450 H   0  0  0  0  0
    4.5052   10.4596   -1.1243 H   0  0  0  0  0
    4.3511    9.1395    1.0141 H   0  0  0  0  0
    4.1504    7.6646    0.0685 H   0  0  0  0  0
    2.0876    8.6080   -0.9957 H   0  0  0  0  0
    2.2711   10.0818   -0.0628 H   0  0  0  0  0
    1.7557   10.1152    2.3720 H   0  0  0  0  0
   -0.0415    6.8636    4.1344 H   0  0  0  0  0
    0.3756    5.4251    2.1370 H   0  0  0  0  0
    1.5375    6.4199    0.1732 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
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  4  5  1  0  0  0
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  7 18  1  0  0  0
  8  9  1  0  0  0
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 34 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319384

>  <PubChem CID>
44329180

>  <Formula>
C29H39N3O2

>  <Molecular Weight>
461.650000

>  <IUPAC Name>
(E)-3-(6-methoxy-1-methyl-3-pentylindol-2-yl)-N-[(3S)-6-pyridin-3-ylhexan-3-yl]prop-2-enamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC1=C(N(C2=C1C=CC(=C2)OC)C)C=CC(=O)NC(CC)CCCC3=CN=CC=C3

>  <Isomeric SMILES>
CCCCCC1=C(N(C2=C1C=CC(=C2)OC)C)/C=C/C(=O)N[C@@H](CC)CCCC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C29H39N3O2/c1-5-7-8-14-25-26-16-15-24(34-4)20-28(26)32(3)27(25)17-18-29(33)31-23(6-2)13-9-11-22-12-10-19-30-21-22/h10,12,15-21,23H,5-9,11,13-14H2,1-4H3,(H,31,33)/b18-17+/t23-/m0/s1

>  <InChI Key>
FGERDALIPXYEDP-SQAMQDMYSA-N

