
 CHEMBL304873

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.4653    0.5886    0.6081 C   0  0  0  0  0
    2.9013    0.4126    0.2905 C   0  0  0  0  0
    3.6473    1.4584   -0.0604 N   0  0  0  0  0
    5.1796    0.8717   -0.3441 S   0  0  0  0  0
    4.7607   -0.7684    0.0459 C   0  0  0  0  0
    3.4750   -0.8501    0.3476 N   0  0  0  0  0
    5.6764   -1.8769   -0.0254 C   0  0  0  0  0
    6.9987   -1.6829    0.1808 C   0  0  0  0  0
    8.0022   -2.8026    0.1184 C   0  0  0  0  0
    7.4179   -4.1111   -0.4332 C   0  0  0  0  0
    6.0616   -4.4052    0.0449 N   0  0  0  0  0
    5.1532   -3.2897   -0.2865 C   0  0  0  0  0
    6.0312   -4.7142    1.4738 C   0  0  0  0  0
    1.0351   -0.3377    1.0011 H   0  0  0  0  0
    0.9070    0.8695   -0.2903 H   0  0  0  0  0
    1.3291    1.3710    1.3618 H   0  0  0  0  0
    7.4137   -0.7089    0.4235 H   0  0  0  0  0
    8.8443   -2.4953   -0.5122 H   0  0  0  0  0
    8.3987   -2.9658    1.1275 H   0  0  0  0  0
    7.3911   -4.0546   -1.5300 H   0  0  0  0  0
    8.0936   -4.9443   -0.2033 H   0  0  0  0  0
    4.1984   -3.4395    0.2339 H   0  0  0  0  0
    4.9148   -3.3580   -1.3567 H   0  0  0  0  0
    6.7010   -5.5518    1.6979 H   0  0  0  0  0
    5.0262   -5.0341    1.7707 H   0  0  0  0  0
    6.3172   -3.8685    2.1078 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>
CHEMBL304873

>  <PubChem CID>
14763504

>  <Formula>
C9H13N3S

>  <Molecular Weight>
195.284000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C9H13N3S/c1-7-10-9(13-11-7)8-4-3-5-12(2)6-8/h4H,3,5-6H2,1-2H3

>  <InChI Key>
CMKCEMCPMOKOOH-UHFFFAOYSA-N

