
 CHEMBL134025

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.2081   -2.8782   -5.3879 C   0  0  0  0  0
    6.0394   -2.0776   -4.3517 C   0  0  0  0  0
    5.5351   -2.4955   -2.9615 C   0  0  0  0  0
    7.5065   -2.4739   -4.5677 C   0  0  0  0  0
    5.7735   -0.5645   -4.5904 C   0  0  0  0  0
    4.9374   -0.2241   -5.4365 O   0  0  0  0  0
    6.3997    0.4165   -3.8205 N   0  0  0  0  0
    7.6544    0.2352   -3.0815 C   0  0  0  0  0
    8.0365    1.4250   -2.1755 C   0  0  0  0  0
    6.9015    2.2658   -1.7366 N   0  0  0  0  0
    6.2945    2.8152   -2.9705 C   0  0  0  0  0
    6.0149    1.8069   -4.1090 C   0  0  0  0  0
    5.9078    1.5133   -0.9031 C   0  0  0  0  0
    6.5290    0.8320    0.2751 C   0  0  0  0  0
    7.0304    0.2721    1.1613 N   0  0  0  0  0
    4.7823    2.4123   -0.4132 C   0  0  0  0  0
    3.4565    2.1140   -0.7230 C   0  0  0  0  0
    2.3989    2.8593   -0.3329 N   0  0  0  0  0
    2.6663    3.9552    0.4085 C   0  0  0  0  0
    3.9439    4.3425    0.7749 C   0  0  0  0  0
    5.0159    3.5600    0.3562 C   0  0  0  0  0
    5.5218   -2.6445   -6.4122 H   0  0  0  0  0
    4.1386   -2.6488   -5.3097 H   0  0  0  0  0
    5.3207   -3.9589   -5.2419 H   0  0  0  0  0
    4.4643   -2.2839   -2.8563 H   0  0  0  0  0
    6.0360   -1.9702   -2.1464 H   0  0  0  0  0
    5.6822   -3.5688   -2.7956 H   0  0  0  0  0
    7.9470   -1.9173   -5.4023 H   0  0  0  0  0
    7.6023   -3.5423   -4.7950 H   0  0  0  0  0
    8.1250   -2.3038   -3.6833 H   0  0  0  0  0
    8.4516    0.0649   -3.8133 H   0  0  0  0  0
    7.5709   -0.6507   -2.4541 H   0  0  0  0  0
    8.6268    1.0698   -1.3225 H   0  0  0  0  0
    8.7353    2.0674   -2.7300 H   0  0  0  0  0
    5.3868    3.3916   -2.7575 H   0  0  0  0  0
    6.9861    3.5733   -3.3648 H   0  0  0  0  0
    4.9447    1.8440   -4.3438 H   0  0  0  0  0
    6.5602    2.1073   -5.0122 H   0  0  0  0  0
    5.4533    0.7162   -1.5034 H   0  0  0  0  0
    3.1907    1.2446   -1.3202 H   0  0  0  0  0
    1.7974    4.5334    0.7097 H   0  0  0  0  0
    4.1013    5.2333    1.3727 H   0  0  0  0  0
    6.0299    3.8480    0.6267 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  3  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL134025

>  <PubChem CID>
10085405

>  <Formula>
C16H22N4O

>  <Molecular Weight>
286.379000

>  <IUPAC Name>
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C(=O)N1CCN(CC1)C(C#N)C2=CN=CC=C2

>  <Isomeric SMILES>
CC(C)(C)C(=O)N1CCN(CC1)C(C#N)C2=CN=CC=C2

>  <InChI Std. ID>
InChI=1S/C16H22N4O/c1-16(2,3)15(21)20-9-7-19(8-10-20)14(11-17)13-5-4-6-18-12-13/h4-6,12,14H,7-10H2,1-3H3

>  <InChI Key>
AIFRPOVILWOZEW-UHFFFAOYSA-N

