
 CHEMBL1079624

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.3447    0.8869   -1.2825 C   0  0  0  0  0
    1.6368    0.6693   -0.4901 C   0  0  0  0  0
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    3.6705    1.9692   -0.0973 C   0  0  0  0  0
    3.5766    1.7484    1.1076 O   0  0  0  0  0
    4.7909    2.8341   -0.5573 C   0  0  0  0  0
    6.0323    2.6940    0.0827 C   0  0  0  0  0
    7.0722    3.5381   -0.3255 C   0  0  0  0  0
    6.9126    4.5000   -1.3240 C   0  0  0  0  0
    5.6531    4.6380   -1.9399 C   0  0  0  0  0
    4.5955    3.8103   -1.5389 C   0  0  0  0  0
    8.1645    5.1580   -1.4719 C   0  0  0  0  0
    9.0418    4.6024   -0.5687 C   0  0  0  0  0
    8.3709    3.6289    0.1230 N   0  0  0  0  0
    1.9535   -2.2994   -2.5102 C   0  0  0  0  0
    2.2100   -2.4133   -3.7080 O   0  0  0  0  0
    0.9897   -3.2664   -1.9254 C   0  0  0  0  0
    1.2262   -3.8895   -0.6980 C   0  0  0  0  0
    0.3122   -4.8246   -0.1985 C   0  0  0  0  0
   -0.8385   -5.1844   -0.9239 C   0  0  0  0  0
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   -3.1029   -7.1084    1.3973 C   0  0  0  0  0
   -2.2169   -6.1439    0.9399 C   0  0  0  0  0
    0.1022    1.9534   -1.3370 H   0  0  0  0  0
   -0.4922    0.3753   -0.7941 H   0  0  0  0  0
    0.4099    0.5064   -2.3060 H   0  0  0  0  0
    1.4293    1.0121    0.5309 H   0  0  0  0  0
    1.1346   -1.3990   -0.0954 H   0  0  0  0  0
    2.8062   -0.9858    0.3193 H   0  0  0  0  0
    4.4872   -0.6355   -1.6012 H   0  0  0  0  0
    3.9269   -0.8729   -3.2584 H   0  0  0  0  0
    4.1046    1.5407   -2.7034 H   0  0  0  0  0
    2.4343    1.1240   -3.0779 H   0  0  0  0  0
    6.1730    1.9640    0.8742 H   0  0  0  0  0
    5.4983    5.3909   -2.7079 H   0  0  0  0  0
    3.6167    3.9440   -1.9938 H   0  0  0  0  0
    8.3942    5.9602   -2.1608 H   0  0  0  0  0
   10.0798    4.8195   -0.3545 H   0  0  0  0  0
    8.7646    3.0603    0.8605 H   0  0  0  0  0
    2.1248   -3.6672   -0.1287 H   0  0  0  0  0
    0.5235   -5.2944    0.7607 H   0  0  0  0  0
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   -0.2972   -3.1921   -3.6575 H   0  0  0  0  0
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   -1.8761   -5.3714    1.6215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 10 11  2  0  0  0
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 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1079624

>  <PubChem CID>
46880772

>  <Formula>
C26H24N4O2

>  <Molecular Weight>
424.504000

>  <IUPAC Name>
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CN(CCN1C(=O)C2=CC3=C(C=C2)C=CN3)C(=O)C4=CC=C(C=C4)C5=CC=NC=C5

>  <Isomeric SMILES>
C[C@H]1CN(CCN1C(=O)C2=CC3=C(C=C2)C=CN3)C(=O)C4=CC=C(C=C4)C5=CC=NC=C5

>  <InChI Std. ID>
InChI=1S/C26H24N4O2/c1-18-17-29(25(31)22-5-2-19(3-6-22)20-8-11-27-12-9-20)14-15-30(18)26(32)23-7-4-21-10-13-28-24(21)16-23/h2-13,16,18,28H,14-15,17H2,1H3/t18-/m0/s1

>  <InChI Key>
DEJJOJYOGXNYJR-SFHVURJKSA-N

