
 CHEMBL246456

 55 57  0  0  0  0  0  0  0  0999 V2000
    7.3791   -4.3869    1.5491 C   0  0  0  0  0
    6.1313   -4.5161    0.6338 C   0  0  0  0  0
    6.6808   -4.4862   -0.8135 C   0  0  0  0  0
    5.4816   -5.8970    0.9435 C   0  0  0  0  0
    4.3112   -6.2216    0.1527 N   0  0  0  0  0
    4.3433   -6.9999   -0.9845 C   0  0  0  0  0
    5.3665   -7.4598   -1.4784 O   0  0  0  0  0
    3.0084   -7.2450   -1.5982 C   0  0  0  0  0
    2.9056   -7.8867   -2.8167 C   0  0  0  0  0
    1.7074   -8.1106   -3.4212 N   0  0  0  0  0
    0.5836   -7.7046   -2.7780 C   0  0  0  0  0
    0.7302   -7.0776   -1.5284 C   0  0  0  0  0
    1.9187   -6.8117   -0.9172 N   0  0  0  0  0
   -0.6605   -7.9517   -3.3892 N   0  0  0  0  0
   -0.5684   -7.8783   -4.8582 C   0  0  0  0  0
   -1.8781   -8.2773   -5.5414 C   0  0  0  0  0
   -3.0983   -7.5648   -4.9540 C   0  0  0  0  0
   -3.1326   -7.8435   -3.4490 C   0  0  0  0  0
   -1.8544   -7.3814   -2.7543 C   0  0  0  0  0
   -3.1007   -6.0667   -5.2828 C   0  0  0  0  0
   -4.2354   -5.4340   -4.7057 O   0  0  0  0  0
    5.1183   -3.3801    0.8982 C   0  0  0  0  0
    4.2767   -2.8965   -0.1213 C   0  0  0  0  0
    3.3659   -1.8605    0.1111 C   0  0  0  0  0
    3.2654   -1.2884    1.3736 C   0  0  0  0  0
    4.0658   -1.7627    2.4059 C   0  0  0  0  0
    4.9744   -2.8007    2.1730 C   0  0  0  0  0
    7.1395   -4.5623    2.6035 H   0  0  0  0  0
    7.8345   -3.3936    1.4652 H   0  0  0  0  0
    8.1433   -5.1264    1.2815 H   0  0  0  0  0
    7.1419   -3.5168   -1.0375 H   0  0  0  0  0
    5.9101   -4.6645   -1.5686 H   0  0  0  0  0
    7.4459   -5.2579   -0.9602 H   0  0  0  0  0
    5.1540   -5.9337    1.9898 H   0  0  0  0  0
    6.2205   -6.6965    0.8082 H   0  0  0  0  0
    3.4014   -5.8679    0.4413 H   0  0  0  0  0
    3.7787   -8.2397   -3.3546 H   0  0  0  0  0
   -0.1240   -6.7337   -0.9569 H   0  0  0  0  0
    0.2019   -8.5587   -5.2424 H   0  0  0  0  0
   -0.2895   -6.8617   -5.1626 H   0  0  0  0  0
   -1.8050   -8.0817   -6.6183 H   0  0  0  0  0
   -2.0168   -9.3613   -5.4313 H   0  0  0  0  0
   -4.0060   -8.0028   -5.3894 H   0  0  0  0  0
   -4.0007   -7.3647   -2.9819 H   0  0  0  0  0
   -3.2543   -8.9238   -3.2911 H   0  0  0  0  0
   -1.8014   -6.2861   -2.7476 H   0  0  0  0  0
   -1.9255   -7.7209   -1.7131 H   0  0  0  0  0
   -3.1320   -5.9056   -6.3654 H   0  0  0  0  0
   -2.2127   -5.5547   -4.9024 H   0  0  0  0  0
   -5.0270   -5.8095   -5.1288 H   0  0  0  0  0
    4.3076   -3.3189   -1.1222 H   0  0  0  0  0
    2.7367   -1.5022   -0.6999 H   0  0  0  0  0
    2.5630   -0.4795    1.5529 H   0  0  0  0  0
    3.9874   -1.3249    3.3977 H   0  0  0  0  0
    5.5686   -3.1396    3.0171 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
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 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
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 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246456

>  <PubChem CID>
44438600

>  <Formula>
C21H28N4O2

>  <Molecular Weight>
368.481000

>  <IUPAC Name>
5-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-2-phenylpropyl)pyrazine-2-carboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CNC(=O)C1=CN=C(C=N1)N2CCC(CC2)CO)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)(CNC(=O)C1=CN=C(C=N1)N2CCC(CC2)CO)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H28N4O2/c1-21(2,17-6-4-3-5-7-17)15-24-20(27)18-12-23-19(13-22-18)25-10-8-16(14-26)9-11-25/h3-7,12-13,16,26H,8-11,14-15H2,1-2H3,(H,24,27)

>  <InChI Key>
BVJNKIJCWGTNAL-UHFFFAOYSA-N

