
 CHEMBL2397355

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.1230    2.1817    1.0547 C   0  0  0  0  0
    3.5178    1.5926    0.8000 C   0  0  0  0  0
    3.4154    0.0839    0.4558 C   0  0  0  0  0
    2.9187   -0.1703   -0.9042 N   0  0  0  0  0
    3.6574    0.5867   -1.9296 C   0  0  0  0  0
    3.7010    2.0959   -1.6284 C   0  0  0  0  0
    4.1876    2.3863   -0.2598 N   0  0  0  0  0
    5.5932    2.3703   -0.1841 C   0  0  0  0  0
    6.3087    3.4253   -0.7530 C   0  0  0  0  0
    7.7006    3.4355   -0.6897 C   0  0  0  0  0
    8.3546    2.3856   -0.0647 C   0  0  0  0  0
    7.5810    1.3786    0.4810 C   0  0  0  0  0
    6.2293    1.3574    0.4420 N   0  0  0  0  0
    2.1203   -1.2220   -1.3282 C   0  0  0  0  0
    1.9899   -1.4328   -2.5430 O   0  0  0  0  0
    1.3518   -2.1281   -0.3259 C   0  0  0  0  0
    0.3563   -1.3181    0.5191 C   0  0  0  0  0
    0.5004   -3.1343   -1.1475 C   0  0  0  0  0
    2.3003   -2.9753    0.5350 C   0  0  0  0  0
    2.1859    3.2561    1.2585 H   0  0  0  0  0
    1.6559    1.7015    1.9212 H   0  0  0  0  0
    1.4536    2.0443    0.1990 H   0  0  0  0  0
    4.0605    1.6995    1.7496 H   0  0  0  0  0
    2.8026   -0.3961    1.2110 H   0  0  0  0  0
    4.3988   -0.3958    0.5130 H   0  0  0  0  0
    4.6719    0.1710   -1.9658 H   0  0  0  0  0
    3.2170    0.4465   -2.9219 H   0  0  0  0  0
    4.2968    2.6092   -2.3933 H   0  0  0  0  0
    2.6870    2.5035   -1.7212 H   0  0  0  0  0
    5.7804    4.2497   -1.2211 H   0  0  0  0  0
    8.2620    4.2593   -1.1198 H   0  0  0  0  0
    9.4358    2.3548    0.0019 H   0  0  0  0  0
    8.0397    0.5315    0.9827 H   0  0  0  0  0
    0.8318   -0.6558    1.2424 H   0  0  0  0  0
   -0.3039   -1.9796    1.0922 H   0  0  0  0  0
   -0.2740   -0.6890   -0.1207 H   0  0  0  0  0
    1.1319   -3.7663   -1.7828 H   0  0  0  0  0
   -0.2110   -2.6146   -1.8003 H   0  0  0  0  0
   -0.0772   -3.7970   -0.4925 H   0  0  0  0  0
    3.0382   -3.4892   -0.0920 H   0  0  0  0  0
    1.7467   -3.7396    1.0933 H   0  0  0  0  0
    2.8573   -2.4007    1.2753 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2397355

>  <PubChem CID>
71682492

>  <Formula>
C15H23N3O

>  <Molecular Weight>
261.369000

>  <IUPAC Name>
2,2-dimethyl-1-[(3R)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]propan-1-one

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CN(CCN1C2=CC=CC=N2)C(=O)C(C)(C)C

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=CC=CC=N2)C(=O)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C15H23N3O/c1-12-11-17(14(19)15(2,3)4)9-10-18(12)13-7-5-6-8-16-13/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1

>  <InChI Key>
BWOXDQJBQFTVDH-GFCCVEGCSA-N

