
 CHEMBL12378

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.3426    0.5135    0.1710 C   0  0  0  0  0
    2.7815    0.1975    0.2100 C   0  0  0  0  0
    3.7173    1.1295    0.3974 N   0  0  0  0  0
    4.9014    0.4000    0.3558 O   0  0  0  0  0
    4.5748   -0.9289    0.1405 C   0  0  0  0  0
    3.2620   -1.0724    0.0449 N   0  0  0  0  0
    5.5405   -1.9870    0.0364 C   0  0  0  0  0
    6.8509   -1.6771    0.1504 C   0  0  0  0  0
    7.9360   -2.7116    0.0354 C   0  0  0  0  0
    7.4254   -4.0702   -0.4702 C   0  0  0  0  0
    6.1266   -4.4681    0.0898 N   0  0  0  0  0
    5.1129   -3.4312   -0.1919 C   0  0  0  0  0
    6.2084   -4.7663    1.5189 C   0  0  0  0  0
    0.7436   -0.3788    0.3778 H   0  0  0  0  0
    1.0629    0.8915   -0.8170 H   0  0  0  0  0
    1.0858    1.2718    0.9175 H   0  0  0  0  0
    7.1841   -0.6578    0.3312 H   0  0  0  0  0
    8.7104   -2.3461   -0.6488 H   0  0  0  0  0
    8.4054   -2.8301    1.0191 H   0  0  0  0  0
    7.3286   -4.0286   -1.5638 H   0  0  0  0  0
    8.1784   -4.8441   -0.2762 H   0  0  0  0  0
    4.2061   -3.6486    0.3876 H   0  0  0  0  0
    4.8171   -3.5272   -1.2453 H   0  0  0  0  0
    6.9536   -5.5478    1.7040 H   0  0  0  0  0
    5.2514   -5.1602    1.8789 H   0  0  0  0  0
    6.4666   -3.8957    2.1306 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL12378

>  <PubChem CID>
14235519

>  <Formula>
C9H13N3O

>  <Molecular Weight>
179.223000

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

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NOC(=N1)C2=CCCN(C2)C

>  <Isomeric SMILES>
CC1=NOC(=N1)C2=CCCN(C2)C

>  <InChI Std. ID>
InChI=1S/C9H13N3O/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8/h4H,3,5-6H2,1-2H3

>  <InChI Key>
BKFJSSZEZLOHAQ-UHFFFAOYSA-N

