
 CHEMBL3608740

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.3724   -0.6000   -2.3782 C   0  0  0  0  0
    2.3049   -1.3184   -1.0221 C   0  0  0  0  0
    2.9001   -2.6847   -1.1731 C   0  0  0  0  0
    2.3425   -3.8035   -1.5848 N   0  0  0  0  0
    3.3359   -4.7581   -1.6763 N   0  0  0  0  0
    4.4822   -4.1990   -1.3304 C   0  0  0  0  0
    4.2263   -2.9190   -0.9444 N   0  0  0  0  0
    5.0866   -1.9128   -0.3701 C   0  0  0  0  0
    4.2743   -1.0482    0.5880 C   0  0  0  0  0
    3.0102   -0.5380    0.0273 N   0  0  0  0  0
    2.3502    0.5971    0.5131 C   0  0  0  0  0
    1.3059    1.0254    0.0275 O   0  0  0  0  0
    2.9318    1.3580    1.6422 C   0  0  0  0  0
    3.2002    2.7185    1.4585 C   0  0  0  0  0
    3.7348    3.4681    2.5073 C   0  0  0  0  0
    3.9914    2.8615    3.7374 C   0  0  0  0  0
    3.6955    1.5109    3.9298 C   0  0  0  0  0
    3.1504    0.7596    2.8877 C   0  0  0  0  0
    5.7696   -4.8067   -1.3947 C   0  0  0  0  0
    6.9032   -4.1426   -1.2686 N   0  0  0  0  0
    7.9537   -5.0377   -1.4342 C   0  0  0  0  0
    7.6940   -6.3300   -1.6447 N   0  0  0  0  0
    6.0254   -6.4767   -1.6837 S   0  0  0  0  0
    9.3485   -4.5399   -1.3829 C   0  0  0  0  0
    1.8989    0.3851   -2.3419 H   0  0  0  0  0
    1.8663   -1.1829   -3.1567 H   0  0  0  0  0
    3.4104   -0.4494   -2.6988 H   0  0  0  0  0
    1.2561   -1.4187   -0.7226 H   0  0  0  0  0
    5.8992   -2.3941    0.1809 H   0  0  0  0  0
    5.4962   -1.3242   -1.1966 H   0  0  0  0  0
    3.9983   -1.6478    1.4658 H   0  0  0  0  0
    4.8947   -0.2163    0.9329 H   0  0  0  0  0
    2.9834    3.1949    0.5052 H   0  0  0  0  0
    3.9409    4.5271    2.3687 H   0  0  0  0  0
    4.4048    3.4483    4.5548 H   0  0  0  0  0
    3.8755    1.0495    4.8984 H   0  0  0  0  0
    2.8841   -0.2801    3.0572 H   0  0  0  0  0
   10.0743   -5.3498   -1.5003 H   0  0  0  0  0
    9.5374   -4.0456   -0.4257 H   0  0  0  0  0
    9.5152   -3.8127   -2.1834 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3608740

>  <PubChem CID>
86275207

>  <Formula>
C16H16N6OS

>  <Molecular Weight>
340.405000

>  <IUPAC Name>
[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C2=NN=C(N2CCN1C(=O)C3=CC=CC=C3)C4=NC(=NS4)C

>  <Isomeric SMILES>
C[C@@H]1C2=NN=C(N2CCN1C(=O)C3=CC=CC=C3)C4=NC(=NS4)C

>  <InChI Std. ID>
InChI=1S/C16H16N6OS/c1-10-13-18-19-14(15-17-11(2)20-24-15)22(13)9-8-21(10)16(23)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1

>  <InChI Key>
HQFWWFCJWZXHFM-SNVBAGLBSA-N

