
 CHEMBL3422015

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.8817   -0.1634   -0.7311 C   0  0  0  0  0
    2.2791   -0.1914   -0.0930 C   0  0  0  0  0
    2.8669   -1.5639   -0.3089 C   0  0  0  0  0
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    3.1649   -3.7110   -0.5523 N   0  0  0  0  0
    4.2296   -3.1168   -1.0539 C   0  0  0  0  0
    4.1089   -1.7753   -0.8483 N   0  0  0  0  0
    5.0315   -0.7207   -1.1899 C   0  0  0  0  0
    4.6235    0.5682   -0.4924 C   0  0  0  0  0
    3.1867    0.8358   -0.6675 N   0  0  0  0  0
    2.7646    2.1707   -0.6396 C   0  0  0  0  0
    1.8384    2.5734    0.0582 O   0  0  0  0  0
    3.4459    3.1334   -1.5545 C   0  0  0  0  0
    3.9791    2.7210   -2.7804 C   0  0  0  0  0
    4.6157    3.6437   -3.6180 C   0  0  0  0  0
    4.7035    5.0023   -3.2712 C   0  0  0  0  0
    4.1213    5.4074   -2.0578 C   0  0  0  0  0
    3.4988    4.4844   -1.2067 C   0  0  0  0  0
    5.3689    5.9532   -4.1860 C   0  0  0  0  0
    5.5332    5.8638   -5.5602 C   0  0  0  0  0
    6.2442    6.9677   -6.1148 C   0  0  0  0  0
    6.6072    7.8777   -5.1511 C   0  0  0  0  0
    6.1101    7.3902   -3.5927 S   0  0  0  0  0
    5.3376   -3.8059   -1.7502 C   0  0  0  0  0
    5.3929   -5.1545   -1.9958 C   0  0  0  0  0
    6.5452   -5.4097   -2.6751 O   0  0  0  0  0
    7.1351   -4.1800   -2.8051 C   0  0  0  0  0
    6.4502   -3.1853   -2.2706 N   0  0  0  0  0
    8.4590   -4.1562   -3.4952 C   0  0  0  0  0
    8.6617   -2.8512   -4.2634 C   0  0  0  0  0
    9.5831   -4.3645   -2.4820 C   0  0  0  0  0
    0.3500    0.7704   -0.5298 H   0  0  0  0  0
    0.2541   -0.9739   -0.3422 H   0  0  0  0  0
    0.9426   -0.2809   -1.8195 H   0  0  0  0  0
    2.1982   -0.0012    0.9843 H   0  0  0  0  0
    6.0379   -1.0128   -0.8771 H   0  0  0  0  0
    4.9994   -0.6056   -2.2785 H   0  0  0  0  0
    4.8010    0.4961    0.5895 H   0  0  0  0  0
    5.2438    1.3976   -0.8414 H   0  0  0  0  0
    3.8988    1.6864   -3.1019 H   0  0  0  0  0
    5.0433    3.2815   -4.5504 H   0  0  0  0  0
    4.1272    6.4526   -1.7565 H   0  0  0  0  0
    3.0488    4.8283   -0.2771 H   0  0  0  0  0
    5.1514    5.0444   -6.1567 H   0  0  0  0  0
    6.4717    7.0881   -7.1669 H   0  0  0  0  0
    7.1456    8.8059   -5.2853 H   0  0  0  0  0
    4.7512   -5.9971   -1.7839 H   0  0  0  0  0
    8.4899   -4.9804   -4.2192 H   0  0  0  0  0
    8.6573   -1.9831   -3.5942 H   0  0  0  0  0
    7.8672   -2.7040   -5.0037 H   0  0  0  0  0
    9.6189   -2.8596   -4.7961 H   0  0  0  0  0
    9.5970   -3.5682   -1.7290 H   0  0  0  0  0
   10.5587   -4.3787   -2.9793 H   0  0  0  0  0
    9.4624   -5.3169   -1.9535 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
  1 34  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 35  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
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  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
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 15 16  2  0  0  0
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 19 20  2  0  0  0
 19 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3422015

>  <PubChem CID>
90417914

>  <Formula>
C23H23N5O2S

>  <Molecular Weight>
433.530000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C23H23N5O2S/c1-14(2)22-24-18(13-30-22)21-26-25-20-15(3)27(10-11-28(20)21)23(29)17-8-6-16(7-9-17)19-5-4-12-31-19/h4-9,12-15H,10-11H2,1-3H3/t15-/m1/s1

>  <InChI Key>
GYGRAOHPQAELJF-OAHLLOKOSA-N

