
 CHEMBL103694

 69 72  0  0  0  0  0  0  0  0999 V2000
    2.4567    4.0826   -3.9973 C   0  0  0  0  0
    3.4563    3.3484   -3.1588 C   0  0  0  0  0
    3.1490    2.6975   -1.9573 C   0  0  0  0  0
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    1.2836    4.9732   -0.4985 N   0  0  0  0  0
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    0.1253   -0.3959   -2.9991 C   0  0  0  0  0
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    1.6132    3.4401   -4.2499 H   0  0  0  0  0
    2.9056    4.3925   -4.9467 H   0  0  0  0  0
    4.0421    1.4904   -0.3864 H   0  0  0  0  0
    6.3256    1.5640   -1.3282 H   0  0  0  0  0
    6.6878    2.8112   -3.4624 H   0  0  0  0  0
    2.0681    2.5376   -0.2026 H   0  0  0  0  0
    3.7246    5.9518    1.3290 H   0  0  0  0  0
    2.1866    5.4664    2.0830 H   0  0  0  0  0
    2.2139    6.7518    0.8320 H   0  0  0  0  0
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    1.3426    1.2574   -3.6009 H   0  0  0  0  0
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   -1.7404   -2.8102   -0.2529 H   0  0  0  0  0
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   -4.2406   -2.6071    0.9976 H   0  0  0  0  0
   -5.1341   -3.8396    2.9218 H   0  0  0  0  0
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   -6.7756   -0.9736   -3.2365 H   0  0  0  0  0
   -5.1370   -1.5197   -1.4870 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
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M  END

>  <Chemical Name>
CHEMBL103694

>  <PubChem CID>
44332558

>  <Formula>
C29H34N4O2

>  <Molecular Weight>
470.617000

>  <IUPAC Name>
1-[4-[(2Z)-2-methoxyimino-1-(2-methylpyridin-3-yl)propyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(/C(=N\OC)/C)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H34N4O2/c1-22-26(15-10-16-30-22)29(23(2)31-35-3)33-19-17-32(18-20-33)28(34)21-27(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-16,27,29H,17-21H2,1-3H3/b31-23-

>  <InChI Key>
DITSWVVVBVIBQL-SXBRIOAWSA-N

