
 CHEMBL1080162

 56 60  0  0  0  0  0  0  0  0999 V2000
   -0.0143    0.5438    1.1429 C   0  0  0  0  0
    1.1811    1.1488    0.4004 C   0  0  0  0  0
    1.9570    0.0719   -0.3957 C   0  0  0  0  0
    1.2137   -0.3811   -1.5893 N   0  0  0  0  0
    0.7085    0.7040   -2.4424 C   0  0  0  0  0
   -0.0213    1.8028   -1.6556 C   0  0  0  0  0
    0.7761    2.2488   -0.5018 N   0  0  0  0  0
    1.6582    3.3375   -0.5881 C   0  0  0  0  0
    2.7091    3.3858    0.0499 O   0  0  0  0  0
    1.3366    4.4953   -1.4654 C   0  0  0  0  0
    0.0349    5.0152   -1.5414 C   0  0  0  0  0
   -0.1719    6.1203   -2.3803 C   0  0  0  0  0
    0.8618    6.7323   -3.0907 C   0  0  0  0  0
    2.1680    6.2238   -2.9660 C   0  0  0  0  0
    2.3917    5.1071   -2.1515 C   0  0  0  0  0
    0.2905    7.8144   -3.8151 C   0  0  0  0  0
   -1.0579    7.8336   -3.5457 C   0  0  0  0  0
   -1.3273    6.8119   -2.6734 N   0  0  0  0  0
    1.4918   -1.5834   -2.2470 C   0  0  0  0  0
    1.2903   -1.7403   -3.4507 O   0  0  0  0  0
    2.0218   -2.7482   -1.4980 C   0  0  0  0  0
    3.0203   -3.5206   -2.0955 C   0  0  0  0  0
    3.4769   -4.6876   -1.4730 C   0  0  0  0  0
    2.9363   -5.1263   -0.2503 C   0  0  0  0  0
    1.9232   -4.3361    0.3286 C   0  0  0  0  0
    1.4608   -3.1660   -0.2906 C   0  0  0  0  0
    3.3924   -6.3829    0.3810 C   0  0  0  0  0
    3.5207   -6.5223    1.7655 C   0  0  0  0  0
    3.9202   -7.6500    2.4069 N   0  0  0  0  0
    4.2224   -8.7107    1.6327 C   0  0  0  0  0
    4.1419   -8.6949    0.2527 C   0  0  0  0  0
    3.7193   -7.5213   -0.3723 C   0  0  0  0  0
   -0.5802    1.3243    1.6628 H   0  0  0  0  0
    0.3282   -0.1802    1.8901 H   0  0  0  0  0
   -0.7043    0.0217    0.4729 H   0  0  0  0  0
    1.8507    1.5464    1.1726 H   0  0  0  0  0
    2.2243   -0.7613    0.2563 H   0  0  0  0  0
    2.9006    0.4928   -0.7665 H   0  0  0  0  0
    1.5742    1.1285   -2.9658 H   0  0  0  0  0
    0.0297    0.2976   -3.2006 H   0  0  0  0  0
   -0.2508    2.6190   -2.3413 H   0  0  0  0  0
   -0.9759    1.4256   -1.2732 H   0  0  0  0  0
   -0.7802    4.5812   -0.9723 H   0  0  0  0  0
    2.9961    6.6927   -3.4897 H   0  0  0  0  0
    3.4044    4.7214   -2.0468 H   0  0  0  0  0
    0.8147    8.5039   -4.4647 H   0  0  0  0  0
   -1.8459    8.4879   -3.8945 H   0  0  0  0  0
   -2.2395    6.5919   -2.3008 H   0  0  0  0  0
    3.4315   -3.2284   -3.0600 H   0  0  0  0  0
    4.2614   -5.2572   -1.9681 H   0  0  0  0  0
    1.4485   -4.6444    1.2589 H   0  0  0  0  0
    0.6435   -2.6094    0.1603 H   0  0  0  0  0
    3.3064   -5.6946    2.4368 H   0  0  0  0  0
    4.5400   -9.6018    2.1662 H   0  0  0  0  0
    4.3954   -9.5757   -0.3268 H   0  0  0  0  0
    3.6346   -7.5133   -1.4566 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
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 16 17  2  0  0  0
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 17 47  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
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 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1080162

>  <PubChem CID>
46880811

>  <Formula>
C26H24N4O2

>  <Molecular Weight>
424.504000

>  <IUPAC Name>
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-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=CN=CC=C5

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

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

>  <InChI Key>
MHGREHPRCJCUIW-SFHVURJKSA-N

