
 CHEMBL3422011

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.0602   -0.9031   -2.5783 C   0  0  0  0  0
    2.6115   -1.1024   -1.1617 C   0  0  0  0  0
    3.3644   -2.3911   -1.0850 C   0  0  0  0  0
    2.9304   -3.6022   -0.8182 N   0  0  0  0  0
    4.0111   -4.4542   -0.8896 N   0  0  0  0  0
    5.0854   -3.7460   -1.1832 C   0  0  0  0  0
    4.7066   -2.4486   -1.3498 N   0  0  0  0  0
    5.4350   -1.2664   -1.7231 C   0  0  0  0  0
    4.9407   -0.0856   -0.8900 C   0  0  0  0  0
    3.4766    0.0404   -0.7633 N   0  0  0  0  0
    2.8065    1.1841   -0.3011 C   0  0  0  0  0
    1.5750    1.2454   -0.2820 O   0  0  0  0  0
    3.5365    2.4094    0.1399 C   0  0  0  0  0
    2.9693    3.6477   -0.1941 C   0  0  0  0  0
    3.5794    4.8447    0.1979 C   0  0  0  0  0
    4.7758    4.8350    0.9275 C   0  0  0  0  0
    5.3115    3.5939    1.3006 C   0  0  0  0  0
    4.6864    2.3938    0.9318 C   0  0  0  0  0
    5.4191    6.1011    1.3085 C   0  0  0  0  0
    4.8339    7.2643    1.7799 C   0  0  0  0  0
    5.7815    8.3029    2.0181 C   0  0  0  0  0
    7.0639    7.9071    1.7151 C   0  0  0  0  0
    7.1190    6.2973    1.1474 S   0  0  0  0  0
    6.4621   -4.3097   -1.2836 C   0  0  0  0  0
    6.7145   -5.6602   -1.1686 C   0  0  0  0  0
    8.3978   -5.9494   -1.2903 S   0  0  0  0  0
    8.6618   -4.2594   -1.4621 C   0  0  0  0  0
    7.5780   -3.5124   -1.4718 N   0  0  0  0  0
   10.0476   -3.7308   -1.5819 C   0  0  0  0  0
    1.4697    0.0143   -2.6519 H   0  0  0  0  0
    1.4177   -1.7422   -2.8703 H   0  0  0  0  0
    2.8648   -0.8314   -3.3180 H   0  0  0  0  0
    1.7676   -1.1581   -0.4626 H   0  0  0  0  0
    6.5043   -1.4051   -1.5633 H   0  0  0  0  0
    5.2567   -1.1032   -2.7907 H   0  0  0  0  0
    5.3214   -0.2263    0.1275 H   0  0  0  0  0
    5.3527    0.8477   -1.2874 H   0  0  0  0  0
    2.0386    3.6865   -0.7555 H   0  0  0  0  0
    3.1096    5.7881   -0.0821 H   0  0  0  0  0
    6.2139    3.5467    1.9068 H   0  0  0  0  0
    5.1009    1.4680    1.3096 H   0  0  0  0  0
    3.7693    7.3673    1.9557 H   0  0  0  0  0
    5.5333    9.2894    2.3917 H   0  0  0  0  0
    7.9728    8.4876    1.7973 H   0  0  0  0  0
    6.0074   -6.4651   -1.0208 H   0  0  0  0  0
   10.0422   -2.6363   -1.5316 H   0  0  0  0  0
   10.4926   -4.0242   -2.5381 H   0  0  0  0  0
   10.6808   -4.0984   -0.7687 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 33  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 24  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
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  8 35  1  0  0  0
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  9 37  1  0  0  0
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 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3422011

>  <PubChem CID>
90417750

>  <Formula>
C21H19N5OS2

>  <Molecular Weight>
421.537000

>  <IUPAC Name>
[(8S)-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)C4=CC=CS4)C5=CSC(=N5)C

>  <Isomeric SMILES>
C[C@H]1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)C4=CC=CS4)C5=CSC(=N5)C

>  <InChI Std. ID>
InChI=1S/C21H19N5OS2/c1-13-19-23-24-20(17-12-29-14(2)22-17)26(19)10-9-25(13)21(27)16-7-5-15(6-8-16)18-4-3-11-28-18/h3-8,11-13H,9-10H2,1-2H3/t13-/m0/s1

>  <InChI Key>
BWTVMVHFJRFVFO-ZDUSSCGKSA-N

