
 CHEMBL129886

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.8943    0.1319   -0.7364 C   0  0  0  0  0
    2.1150    0.0078    0.0598 N   0  0  0  0  0
    3.0195    1.1507   -0.1418 C   0  0  0  0  0
    3.6365    1.2239   -1.5483 C   0  0  0  0  0
    4.0731   -0.1183   -2.0566 C   0  0  0  0  0
    3.7229   -1.2697   -1.4470 C   0  0  0  0  0
    2.8217   -1.2601   -0.2228 C   0  0  0  0  0
    4.1798   -2.5645   -1.8858 C   0  0  0  0  0
    5.0077   -2.7614   -2.9282 N   0  0  0  0  0
    5.1547   -4.0976   -2.9348 N   0  0  0  0  0
    4.5093   -4.8055   -1.9918 N   0  0  0  0  0
    3.8847   -3.8319   -1.3229 C   0  0  0  0  0
    6.0337   -4.7429   -3.8777 C   0  0  0  0  0
    0.3830    1.0741   -0.5087 H   0  0  0  0  0
    0.1923   -0.6695   -0.4796 H   0  0  0  0  0
    1.0729    0.0907   -1.8159 H   0  0  0  0  0
    3.8283    1.0818    0.5986 H   0  0  0  0  0
    2.5011    2.0910    0.0834 H   0  0  0  0  0
    4.5002    1.8980   -1.5221 H   0  0  0  0  0
    2.9163    1.6493   -2.2568 H   0  0  0  0  0
    4.7067   -0.1325   -2.9402 H   0  0  0  0  0
    2.0734   -2.0605   -0.2816 H   0  0  0  0  0
    3.4415   -1.4922    0.6542 H   0  0  0  0  0
    3.2654   -4.0898   -0.4755 H   0  0  0  0  0
    5.6643   -5.7519   -4.0763 H   0  0  0  0  0
    7.0326   -4.7814   -3.4371 H   0  0  0  0  0
    6.0470   -4.1651   -4.8050 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL129886

>  <PubChem CID>
10442260

>  <Formula>
C9H14N4

>  <Molecular Weight>
178.239000

>  <IUPAC Name>
1-methyl-5-(2-methyltriazol-4-yl)-3,6-dihydro-2H-pyridine

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC=C(C1)C2=NN(N=C2)C

>  <Isomeric SMILES>
CN1CCC=C(C1)C2=NN(N=C2)C

>  <InChI Std. ID>
InChI=1S/C9H14N4/c1-12-5-3-4-8(7-12)9-6-10-13(2)11-9/h4,6H,3,5,7H2,1-2H3

>  <InChI Key>
BOOLVSGWJUFBES-UHFFFAOYSA-N

