
 SCHEMBL17005219

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.2823   -1.2599   -0.9124 C   0  0  0  0  0
    2.6421   -1.0855   -0.2254 C   0  0  0  0  0
    3.3429   -2.3996   -0.1268 C   0  0  0  0  0
    3.3611   -3.2716    0.8560 N   0  0  0  0  0
    4.1725   -4.3169    0.4694 N   0  0  0  0  0
    4.6250   -4.0690   -0.7465 C   0  0  0  0  0
    4.1253   -2.8664   -1.1473 N   0  0  0  0  0
    4.3761   -2.0593   -2.3159 C   0  0  0  0  0
    4.5189   -0.5964   -1.8881 C   0  0  0  0  0
    3.4842   -0.1031   -0.9582 N   0  0  0  0  0
    3.2192    1.2468   -0.6910 C   0  0  0  0  0
    2.2863    1.5913    0.0350 O   0  0  0  0  0
    4.0204    2.3452   -1.3010 C   0  0  0  0  0
    5.4155    2.3299   -1.3943 C   0  0  0  0  0
    6.0988    3.4158   -1.9580 C   0  0  0  0  0
    5.3973    4.5488   -2.3846 C   0  0  0  0  0
    4.0090    4.5939   -2.2411 C   0  0  0  0  0
    3.3262    3.4979   -1.7035 C   0  0  0  0  0
    6.1028    5.6651   -2.9488 C   0  0  0  0  0
    6.6755    6.5587   -3.4098 N   0  0  0  0  0
    5.4858   -4.9197   -1.4988 C   0  0  0  0  0
    5.6980   -4.8061   -2.7959 N   0  0  0  0  0
    6.5755   -5.8151   -3.1810 C   0  0  0  0  0
    7.0652   -6.6523   -2.2641 N   0  0  0  0  0
    6.3713   -6.2158   -0.8064 S   0  0  0  0  0
    6.9453   -5.9581   -4.6085 C   0  0  0  0  0
    0.7310   -0.3151   -0.9533 H   0  0  0  0  0
    0.6625   -1.9884   -0.3781 H   0  0  0  0  0
    1.3926   -1.6133   -1.9441 H   0  0  0  0  0
    2.4731   -0.7077    0.7905 H   0  0  0  0  0
    5.2932   -2.3845   -2.8107 H   0  0  0  0  0
    3.5298   -2.1999   -2.9956 H   0  0  0  0  0
    5.4718   -0.5041   -1.3550 H   0  0  0  0  0
    4.5552    0.0493   -2.7707 H   0  0  0  0  0
    5.9977    1.5039   -1.0013 H   0  0  0  0  0
    7.1846    3.3796   -2.0398 H   0  0  0  0  0
    3.4485    5.4804   -2.5338 H   0  0  0  0  0
    2.2450    3.5531   -1.5783 H   0  0  0  0  0
    7.7991   -6.6299   -4.7405 H   0  0  0  0  0
    7.2096   -4.9844   -5.0322 H   0  0  0  0  0
    6.0995   -6.3616   -5.1739 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>
SCHEMBL17005219

>  <PubChem CID>
86275450

>  <Formula>
C17H15N7OS

>  <Molecular Weight>
365.415000

>  <IUPAC Name>
4-[(8R)-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-/m1/s1

>  <InChI Key>
BYTHHHFQHHITDO-SNVBAGLBSA-N

