
 CHEMBL318908

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.2722    2.3593    3.4987 C   0  0  0  0  0
    3.9918    1.9430    2.2483 C   0  0  0  0  0
    3.4514    2.1164    0.9655 C   0  0  0  0  0
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    0.9375    0.5960    0.8380 C   0  0  0  0  0
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   -1.6633   -0.8423   -2.6232 O   0  0  0  0  0
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    0.4177   -2.7497   -1.1440 O   0  0  0  0  0
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    2.2995   -3.2552    0.0093 C   0  0  0  0  0
    3.0955   -3.3298   -1.2643 C   0  0  0  0  0
    2.9526   -2.3581   -2.2624 C   0  0  0  0  0
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    2.9923   -3.5817    1.3018 C   0  0  0  0  0
    2.2666   -4.2461    2.3006 C   0  0  0  0  0
    2.8789   -4.5929    3.5058 C   0  0  0  0  0
    4.2181   -4.2741    3.7216 C   0  0  0  0  0
    4.9423   -3.5973    2.7396 C   0  0  0  0  0
    4.3309   -3.2425    1.5335 C   0  0  0  0  0
    2.4018    1.7179    3.6657 H   0  0  0  0  0
    2.9551    3.4043    3.4410 H   0  0  0  0  0
    3.9267    2.2650    4.3720 H   0  0  0  0  0
    3.8355    1.7435   -1.1404 H   0  0  0  0  0
    6.0373    0.6750   -0.7443 H   0  0  0  0  0
    6.8436    0.4491    1.6095 H   0  0  0  0  0
    1.6197    3.0401    1.6636 H   0  0  0  0  0
    0.0490    3.2874   -1.0572 H   0  0  0  0  0
   -0.6735    2.7728    0.4664 H   0  0  0  0  0
   -2.0204    1.7485   -1.2297 H   0  0  0  0  0
   -0.6211    1.3699   -2.2475 H   0  0  0  0  0
   -1.1753    0.5503    1.3360 H   0  0  0  0  0
   -0.4686   -1.0345    1.1167 H   0  0  0  0  0
    1.1036    0.7834    1.9049 H   0  0  0  0  0
    1.6743   -0.1493    0.5192 H   0  0  0  0  0
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    2.2677   -1.5242   -2.1305 H   0  0  0  0  0
    3.5289   -1.7200   -4.2393 H   0  0  0  0  0
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    5.4445   -5.2834   -2.7919 H   0  0  0  0  0
    4.1269   -5.1609   -0.7139 H   0  0  0  0  0
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    2.3111   -5.1135    4.2726 H   0  0  0  0  0
    4.6965   -4.5477    4.6591 H   0  0  0  0  0
    5.9844   -3.3417    2.9169 H   0  0  0  0  0
    4.9092   -2.7003    0.7901 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 30 31  1  0  0  0
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 31 58  1  0  0  0
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 33 34  2  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL318908

>  <PubChem CID>
10343902

>  <Formula>
C27H27N5O2

>  <Molecular Weight>
453.546000

>  <IUPAC Name>
2-[4-[2-(benzhydrylideneamino)oxyacetyl]piperazin-1-yl]-2-(2-methylpyridin-3-yl)acetonitrile

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CON=C(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CON=C(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H27N5O2/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-34-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25H,15-18,20H2,1H3

>  <InChI Key>
AUPLSCMPTRAIEA-UHFFFAOYSA-N

