
 CHEMBL101957

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.5624    1.7967    1.6563 C   0  0  0  0  0
    3.2072    3.1521    1.6487 C   0  0  0  0  0
    3.0576    4.0545    0.5854 C   0  0  0  0  0
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    4.5042    5.5786    1.8063 C   0  0  0  0  0
    4.5987    4.6189    2.7931 C   0  0  0  0  0
    3.9750    3.4233    2.7379 N   0  0  0  0  0
    2.2235    3.7509   -0.6583 C   0  0  0  0  0
    1.0501    4.6704   -0.6659 C   0  0  0  0  0
    0.0995    5.3973   -0.6679 C   0  0  0  0  0
    3.0279    3.8700   -1.9072 N   0  0  0  0  0
    2.1894    3.7363   -3.1356 C   0  0  0  0  0
    2.7221    2.7277   -4.1735 C   0  0  0  0  0
    2.8905    1.4306   -3.5180 N   0  0  0  0  0
    3.7569    1.4591   -2.3406 C   0  0  0  0  0
    4.1528    2.8969   -1.9346 C   0  0  0  0  0
    2.0949    0.3133   -3.7282 C   0  0  0  0  0
    2.1700   -0.6800   -2.9983 O   0  0  0  0  0
    1.1235    0.3112   -4.9166 C   0  0  0  0  0
    0.0608    1.3182   -4.7277 N   0  0  0  0  0
   -0.9455    1.2731   -5.8084 C   0  0  0  0  0
   -2.0946    2.2334   -5.4948 C   0  0  0  0  0
   -3.4193    1.7662   -5.4810 C   0  0  0  0  0
   -4.4811    2.6337   -5.2093 C   0  0  0  0  0
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   -2.9321    4.4628   -4.9616 C   0  0  0  0  0
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   -0.3573    1.4969   -7.2034 C   0  0  0  0  0
   -0.5709    0.5419   -8.2122 C   0  0  0  0  0
   -0.0140    0.7052   -9.4837 C   0  0  0  0  0
    0.7597    1.8271   -9.7708 C   0  0  0  0  0
    0.9779    2.7872   -8.7878 C   0  0  0  0  0
    0.4251    2.6223   -7.5164 C   0  0  0  0  0
    3.0057    1.1633    0.8829 H   0  0  0  0  0
    1.4831    1.8764    1.4971 H   0  0  0  0  0
    2.7156    1.2999    2.6207 H   0  0  0  0  0
    3.6408    6.0240   -0.1061 H   0  0  0  0  0
    5.0237    6.5255    1.8969 H   0  0  0  0  0
    5.1979    4.7875    3.6830 H   0  0  0  0  0
    1.8275    2.7309   -0.6085 H   0  0  0  0  0
   -0.7511    6.0437   -0.6684 H   0  0  0  0  0
    2.1091    4.7241   -3.6031 H   0  0  0  0  0
    1.1700    3.4167   -2.8854 H   0  0  0  0  0
    2.0604    2.6796   -5.0343 H   0  0  0  0  0
    3.6978    3.0411   -4.5631 H   0  0  0  0  0
    3.2476    0.9614   -1.5086 H   0  0  0  0  0
    4.6539    0.8761   -2.5787 H   0  0  0  0  0
    4.7086    2.8696   -0.9914 H   0  0  0  0  0
    4.8852    3.2749   -2.6617 H   0  0  0  0  0
    0.6863   -0.6925   -4.9840 H   0  0  0  0  0
    1.7142    0.4847   -5.8218 H   0  0  0  0  0
   -0.4229    1.1086   -3.8530 H   0  0  0  0  0
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   -5.5005    2.2570   -5.1975 H   0  0  0  0  0
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   -1.1678   -0.3455   -8.0135 H   0  0  0  0  0
   -0.1830   -0.0458  -10.2512 H   0  0  0  0  0
    1.1922    1.9537  -10.7596 H   0  0  0  0  0
    1.5806    3.6647   -9.0072 H   0  0  0  0  0
    0.6232    3.3796   -6.7646 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  3  0  0  0
 10 41  1  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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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 26 27  2  0  0  0
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 27 58  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL101957

>  <PubChem CID>
10252596

>  <Formula>
C28H30N4O

>  <Molecular Weight>
438.575000

>  <IUPAC Name>
2-(benzhydrylamino)-1-[4-[1-(2-methylpyridin-3-yl)prop-2-ynyl]piperazin-1-yl]ethanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C28H30N4O/c1-3-26(25-15-10-16-29-22(25)2)31-17-19-32(20-18-31)27(33)21-30-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h1,4-16,26,28,30H,17-21H2,2H3

>  <InChI Key>
AFOGUCKEGAZFKY-UHFFFAOYSA-N

