
 CHEMBL1080938

 56 60  0  0  0  0  0  0  0  0999 V2000
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    1.3725    1.2101   -0.7105 C   0  0  0  0  0
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    3.2088    2.8137   -0.8320 C   0  0  0  0  0
    3.3267    2.7322    0.3902 O   0  0  0  0  0
    4.1112    3.7526   -1.5412 C   0  0  0  0  0
    5.4142    3.8916   -1.0355 C   0  0  0  0  0
    6.2447    4.8506   -1.6241 C   0  0  0  0  0
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    4.5176    5.5040   -3.1786 C   0  0  0  0  0
    3.6611    4.5619   -2.5882 C   0  0  0  0  0
    6.9195    6.5097   -3.0086 C   0  0  0  0  0
    7.9532    6.2193   -2.1469 C   0  0  0  0  0
    7.5357    5.2146   -1.3152 N   0  0  0  0  0
    2.3148   -2.1572   -2.1632 C   0  0  0  0  0
    2.9231   -2.6300   -3.1241 O   0  0  0  0  0
    1.6068   -3.1143   -1.2902 C   0  0  0  0  0
    0.3154   -2.9069   -0.8439 C   0  0  0  0  0
   -0.3512   -3.7619   -0.0272 N   0  0  0  0  0
    0.2613   -4.9225    0.3368 C   0  0  0  0  0
    1.5376   -5.2325   -0.1392 C   0  0  0  0  0
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   -0.8971   -7.9277    2.4087 C   0  0  0  0  0
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   -2.3123   -6.0527    2.9115 C   0  0  0  0  0
   -1.5908   -5.2715    2.0022 C   0  0  0  0  0
   -0.4685    2.1345   -1.4055 H   0  0  0  0  0
   -0.7024    0.5889   -0.5705 H   0  0  0  0  0
   -0.1006    0.6147   -2.2298 H   0  0  0  0  0
    1.2864    1.6457    0.2922 H   0  0  0  0  0
    1.3842   -0.8328    0.0510 H   0  0  0  0  0
    2.9767   -0.1178   -0.0613 H   0  0  0  0  0
    4.1000    0.0927   -2.3860 H   0  0  0  0  0
    3.1257   -0.3472   -3.7944 H   0  0  0  0  0
    3.2506    2.1294   -3.4219 H   0  0  0  0  0
    1.5951    1.5311   -3.4402 H   0  0  0  0  0
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    6.9396    7.2679   -3.7804 H   0  0  0  0  0
    8.9434    6.6440   -2.0482 H   0  0  0  0  0
    8.0842    4.8059   -0.5705 H   0  0  0  0  0
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   -1.8878   -4.2321    1.8672 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
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  6  7  1  0  0  0
  6 41  1  0  0  0
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  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1080938

>  <PubChem CID>
46880726

>  <Formula>
C26H24N4O2

>  <Molecular Weight>
424.504000

>  <IUPAC Name>
1H-indol-6-yl-[(2S)-2-methyl-4-(6-phenylpyridine-3-carbonyl)piperazin-1-yl]methanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

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

>  <InChI Key>
WFMTXSXQVGYGHC-SFHVURJKSA-N

