
 CHEMBL1082190

 54 58  0  0  0  0  0  0  0  0999 V2000
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    1.7180    0.9168   -0.4838 C   0  0  0  0  0
    1.9939   -0.5075    0.0722 C   0  0  0  0  0
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    3.6603    2.4276   -0.6813 C   0  0  0  0  0
    3.4652    2.8539    0.4553 O   0  0  0  0  0
    4.7770    3.0273   -1.4595 C   0  0  0  0  0
    4.6116    3.3638   -2.8126 C   0  0  0  0  0
    5.7206    3.8912   -3.4870 C   0  0  0  0  0
    6.9389    4.1401   -2.8543 C   0  0  0  0  0
    7.0635    3.8557   -1.4810 C   0  0  0  0  0
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    7.8206    4.6679   -3.8377 C   0  0  0  0  0
    7.1379    4.7166   -5.0314 C   0  0  0  0  0
    5.8676    4.2566   -4.8071 N   0  0  0  0  0
    1.7465   -2.3156   -1.6886 C   0  0  0  0  0
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    0.5905   -2.9855   -1.0396 C   0  0  0  0  0
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   -4.2804   -5.8656    2.1487 N   0  0  0  0  0
   -3.2079   -5.0832    1.9964 C   0  0  0  0  0
    0.2414    1.9860   -1.6620 H   0  0  0  0  0
   -0.4253    0.6522   -0.7070 H   0  0  0  0  0
    0.4763    0.3176   -2.1913 H   0  0  0  0  0
    1.5455    1.5709    0.3787 H   0  0  0  0  0
    1.0833   -0.8986    0.5279 H   0  0  0  0  0
    2.7622   -0.4508    0.8522 H   0  0  0  0  0
    4.4957   -0.7628   -0.8820 H   0  0  0  0  0
    4.0811   -1.5717   -2.3988 H   0  0  0  0  0
    4.3062    0.8545   -2.7530 H   0  0  0  0  0
    2.6311    0.3848   -3.0562 H   0  0  0  0  0
    3.6664    3.2039   -3.3215 H   0  0  0  0  0
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    6.0732    3.0767    0.2660 H   0  0  0  0  0
    8.8480    4.9725   -3.6862 H   0  0  0  0  0
    7.4441    5.0416   -6.0160 H   0  0  0  0  0
    5.1430    4.1811   -5.5089 H   0  0  0  0  0
   -0.5619   -2.9774   -2.8678 H   0  0  0  0  0
   -2.4869   -4.1525   -1.8955 H   0  0  0  0  0
   -0.3988   -4.4160    1.8807 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  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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M  END

>  <Chemical Name>
CHEMBL1082190

>  <PubChem CID>
46880814

>  <Formula>
C24H23N5O2

>  <Molecular Weight>
413.481000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C24H23N5O2/c1-16-15-28(23(30)19-5-2-17(3-6-19)21-13-26-27-14-21)10-11-29(16)24(31)20-7-4-18-8-9-25-22(18)12-20/h2-9,12-14,16,25H,10-11,15H2,1H3,(H,26,27)/t16-/m0/s1

>  <InChI Key>
VMKBNLCHMKVTEY-INIZCTEOSA-N

