
 CHEMBL3422010

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.9174   -0.9977   -2.8397 C   0  0  0  0  0
    2.5257   -1.3601   -1.4869 C   0  0  0  0  0
    3.2449   -2.6670   -1.5406 C   0  0  0  0  0
    2.8037   -3.8789   -1.2862 N   0  0  0  0  0
    3.8703   -4.7445   -1.4270 N   0  0  0  0  0
    4.9418   -4.0421   -1.7510 C   0  0  0  0  0
    4.5712   -2.7371   -1.8666 N   0  0  0  0  0
    5.2998   -1.5617   -2.2557 C   0  0  0  0  0
    4.8785   -0.3711   -1.4005 C   0  0  0  0  0
    3.4571   -0.3064   -1.0087 N   0  0  0  0  0
    3.0940    0.8531   -0.3127 C   0  0  0  0  0
    3.9077    1.7461   -0.0675 O   0  0  0  0  0
    1.6998    1.0889    0.1211 C   0  0  0  0  0
    1.1181    2.3172   -0.2095 C   0  0  0  0  0
   -0.1954    2.5978    0.1737 C   0  0  0  0  0
   -0.9454    1.6544    0.8896 C   0  0  0  0  0
   -0.3294    0.4526    1.2725 C   0  0  0  0  0
    0.9953    0.1802    0.9124 C   0  0  0  0  0
   -2.3442    1.9398    1.2243 C   0  0  0  0  0
   -2.8870    3.0762    1.7960 C   0  0  0  0  0
   -4.3062    3.0059    1.9149 C   0  0  0  0  0
   -4.8053    1.8207    1.4252 C   0  0  0  0  0
   -3.5690    0.7998    0.8352 S   0  0  0  0  0
    6.3062   -4.6142   -1.9292 C   0  0  0  0  0
    6.5574   -5.9683   -1.8327 C   0  0  0  0  0
    8.2308   -6.2667   -2.0493 S   0  0  0  0  0
    8.4956   -4.5780   -2.2298 C   0  0  0  0  0
    7.4168   -3.8259   -2.1775 N   0  0  0  0  0
    9.8748   -4.0545   -2.4296 C   0  0  0  0  0
    1.3639   -0.0547   -2.7805 H   0  0  0  0  0
    1.2219   -1.7757   -3.1751 H   0  0  0  0  0
    2.6818   -0.8821   -3.6157 H   0  0  0  0  0
    1.7042   -1.4756   -0.7820 H   0  0  0  0  0
    6.3747   -1.7135   -2.1697 H   0  0  0  0  0
    5.0629   -1.3845   -3.3111 H   0  0  0  0  0
    5.4548   -0.3779   -0.4660 H   0  0  0  0  0
    5.1391    0.5572   -1.9249 H   0  0  0  0  0
    1.6880    3.0591   -0.7652 H   0  0  0  0  0
   -0.6336    3.5530   -0.1078 H   0  0  0  0  0
   -0.8748   -0.2799    1.8648 H   0  0  0  0  0
    1.4621   -0.7386    1.2592 H   0  0  0  0  0
   -2.2930    3.9237    2.1163 H   0  0  0  0  0
   -4.9288    3.7872    2.3335 H   0  0  0  0  0
   -5.8378    1.5025    1.3830 H   0  0  0  0  0
    5.8567   -6.7696   -1.6444 H   0  0  0  0  0
    9.8996   -2.9745   -2.2492 H   0  0  0  0  0
   10.2097   -4.2354   -3.4556 H   0  0  0  0  0
   10.5833   -4.5227   -1.7386 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
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  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 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3422010

>  <PubChem CID>
71533722

>  <Formula>
C21H19N5OS2

>  <Molecular Weight>
421.537000

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

>  <InChI Key>
BWTVMVHFJRFVFO-CYBMUJFWSA-N

