
 CHEMBL102070

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.1654    0.6269   -4.5607 C   0  0  0  0  0
    3.4974    1.8112   -3.9207 C   0  0  0  0  0
    3.3265    1.9462   -2.5316 C   0  0  0  0  0
    2.7555    3.1547   -2.0833 C   0  0  0  0  0
    2.3519    4.1334   -2.9838 C   0  0  0  0  0
    2.5284    3.8864   -4.3271 C   0  0  0  0  0
    3.0894    2.7583   -4.8060 N   0  0  0  0  0
    3.7421    0.8608   -1.5362 C   0  0  0  0  0
    4.5192    1.4198   -0.3879 C   0  0  0  0  0
    5.1166    1.8638    0.5073 N   0  0  0  0  0
    2.6481   -0.0334   -1.0815 N   0  0  0  0  0
    2.1592   -0.9627   -2.1083 C   0  0  0  0  0
    0.9308   -1.7693   -1.6566 C   0  0  0  0  0
   -0.1805   -0.9043   -1.2476 N   0  0  0  0  0
    0.1708    0.4817   -0.9269 C   0  0  0  0  0
    1.5680    0.5760   -0.2843 C   0  0  0  0  0
   -1.4596   -1.3691   -0.9618 C   0  0  0  0  0
   -2.3021   -0.6608   -0.4169 O   0  0  0  0  0
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   -4.2859   -2.4709   -1.8122 C   0  0  0  0  0
   -5.5661   -2.4169   -1.2321 C   0  0  0  0  0
   -6.5958   -1.6875   -1.8299 C   0  0  0  0  0
   -6.3649   -1.0036   -3.0201 C   0  0  0  0  0
   -5.1110   -1.0646   -3.6218 C   0  0  0  0  0
   -4.0826   -1.8033   -3.0305 C   0  0  0  0  0
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   -2.7145   -5.6698   -0.7237 C   0  0  0  0  0
   -1.9732   -5.4419    0.2270 O   0  0  0  0  0
   -2.9529   -7.0735   -1.1368 C   0  0  0  0  0
   -3.3857   -7.4259   -2.4079 C   0  0  0  0  0
   -3.5877   -8.7053   -2.8131 N   0  0  0  0  0
   -3.3283   -9.6777   -1.9110 C   0  0  0  0  0
   -2.8733   -9.4319   -0.6260 C   0  0  0  0  0
   -2.6804   -8.1080   -0.2370 C   0  0  0  0  0
    3.5742   -0.2813   -4.4288 H   0  0  0  0  0
    5.1680    0.4776   -4.1502 H   0  0  0  0  0
    4.2769    0.7848   -5.6391 H   0  0  0  0  0
    2.6326    3.3612   -1.0219 H   0  0  0  0  0
    1.9158    5.0654   -2.6422 H   0  0  0  0  0
    2.2261    4.6110   -5.0772 H   0  0  0  0  0
    4.4755    0.2119   -2.0315 H   0  0  0  0  0
    2.9585   -1.6622   -2.3787 H   0  0  0  0  0
    1.8669   -0.4171   -3.0115 H   0  0  0  0  0
    0.6071   -2.4237   -2.4712 H   0  0  0  0  0
    1.1848   -2.4035   -0.7985 H   0  0  0  0  0
    0.1500    1.0416   -1.8704 H   0  0  0  0  0
   -0.5750    0.9340   -0.2659 H   0  0  0  0  0
    1.7708    1.6138   -0.0095 H   0  0  0  0  0
    1.5334    0.0289    0.6669 H   0  0  0  0  0
   -1.0445   -3.4373   -0.8344 H   0  0  0  0  0
   -1.5246   -2.9185   -2.4479 H   0  0  0  0  0
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   -4.1109   -4.9041   -2.0630 H   0  0  0  0  0
   -3.5709   -6.6880   -3.1817 H   0  0  0  0  0
   -3.4950  -10.6929   -2.2611 H   0  0  0  0  0
   -2.6693  -10.2495    0.0566 H   0  0  0  0  0
   -2.3149   -7.8851    0.7633 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 42  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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 27 28  1  0  0  0
 27 59  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
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 34 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL102070

>  <PubChem CID>
10457336

>  <Formula>
C27H28N6O2

>  <Molecular Weight>
468.561000

>  <IUPAC Name>
N-[3-[4-[cyano-(2-methylpyridin-3-yl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]pyridine-3-carboxamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C27H28N6O2/c1-20-23(10-6-12-30-20)25(18-28)32-13-15-33(16-14-32)26(34)17-24(21-7-3-2-4-8-21)31-27(35)22-9-5-11-29-19-22/h2-12,19,24-25H,13-17H2,1H3,(H,31,35)

>  <InChI Key>
BVEQCHOPJBXACS-UHFFFAOYSA-N

