
 CHEMBL3896219

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.2934   -0.6021   -0.7494 C   0  0  0  0  0
    2.6365   -0.7311   -0.0209 C   0  0  0  0  0
    3.1115   -2.1487   -0.1004 C   0  0  0  0  0
    2.8263   -3.1697    0.6771 N   0  0  0  0  0
    3.4969   -4.2696    0.1856 N   0  0  0  0  0
    4.1831   -3.9017   -0.8816 C   0  0  0  0  0
    3.9449   -2.5766   -1.0989 N   0  0  0  0  0
    4.4456   -1.6581   -2.0896 C   0  0  0  0  0
    4.7418   -0.3235   -1.4157 C   0  0  0  0  0
    3.6484    0.2056   -0.5816 N   0  0  0  0  0
    3.5365    1.5499   -0.2016 C   0  0  0  0  0
    2.5810    1.9808    0.4390 O   0  0  0  0  0
    4.5782    2.5355   -0.5964 C   0  0  0  0  0
    5.9398    2.3192   -0.3574 C   0  0  0  0  0
    6.8822    3.2769   -0.7476 C   0  0  0  0  0
    6.4655    4.4772   -1.3345 C   0  0  0  0  0
    5.1005    4.7203   -1.5195 C   0  0  0  0  0
    4.1598    3.7530   -1.1496 C   0  0  0  0  0
    7.4371    5.4573   -1.7334 C   0  0  0  0  0
    8.2271    6.2369   -2.0618 N   0  0  0  0  0
    5.0382   -4.7478   -1.6494 C   0  0  0  0  0
    5.7645   -4.3412   -2.6726 N   0  0  0  0  0
    6.5002   -5.4214   -3.1459 C   0  0  0  0  0
    6.3686   -6.6152   -2.5646 N   0  0  0  0  0
    5.2628   -6.4181   -1.3238 S   0  0  0  0  0
    7.4311   -5.2249   -4.2818 C   0  0  0  0  0
    0.8849    0.4098   -0.6712 H   0  0  0  0  0
    0.5532   -1.2927   -0.3291 H   0  0  0  0  0
    1.3928   -0.8318   -1.8167 H   0  0  0  0  0
    2.4897   -0.4715    1.0350 H   0  0  0  0  0
    5.3600   -2.0385   -2.5441 H   0  0  0  0  0
    3.6737   -1.5587   -2.8595 H   0  0  0  0  0
    5.5987   -0.4624   -0.7455 H   0  0  0  0  0
    5.0182    0.4150   -2.1744 H   0  0  0  0  0
    6.2809    1.4222    0.1509 H   0  0  0  0  0
    7.9410    3.0865   -0.5767 H   0  0  0  0  0
    4.7586    5.6631   -1.9438 H   0  0  0  0  0
    3.0979    3.9549   -1.2820 H   0  0  0  0  0
    7.9286   -6.1566   -4.5676 H   0  0  0  0  0
    8.2012   -4.4949   -4.0124 H   0  0  0  0  0
    6.8882   -4.8446   -5.1526 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 30  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 21  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
 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 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 20  3  0  0  0
 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 26 39  1  0  0  0
 26 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3896219

>  <PubChem CID>
134133839

>  <Formula>
C17H15N7OS

>  <Molecular Weight>
365.415000

>  <IUPAC Name>
4-[(8S)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]benzonitrile

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C17H15N7OS/c1-10-14-20-21-15(16-19-11(2)22-26-16)24(14)8-7-23(10)17(25)13-5-3-12(9-18)4-6-13/h3-6,10H,7-8H2,1-2H3/t10-/m0/s1

>  <InChI Key>
BYTHHHFQHHITDO-JTQLQIEISA-N

