
 CHEMBL3422017

 47 51  0  0  0  0  0  0  0  0999 V2000
    1.2632   -0.9317   -1.8485 C   0  0  0  0  0
    2.3230   -1.0542   -0.7494 C   0  0  0  0  0
    2.8305   -2.4571   -0.6713 C   0  0  0  0  0
    2.3935   -3.4708    0.0417 N   0  0  0  0  0
    3.2249   -4.5426   -0.2073 N   0  0  0  0  0
    4.1633   -4.1564   -1.0524 C   0  0  0  0  0
    3.9065   -2.8683   -1.4114 N   0  0  0  0  0
    4.5560   -1.9603   -2.3233 C   0  0  0  0  0
    4.6718   -0.5906   -1.6564 C   0  0  0  0  0
    3.4494   -0.1114   -0.9771 N   0  0  0  0  0
    3.2443    1.2093   -0.5498 C   0  0  0  0  0
    2.1546    1.5973   -0.1321 O   0  0  0  0  0
    4.3411    2.2160   -0.6042 C   0  0  0  0  0
    5.6388    1.9493   -0.1660 C   0  0  0  0  0
    6.6251    2.9432   -0.2227 C   0  0  0  0  0
    6.3280    4.2444   -0.6596 C   0  0  0  0  0
    5.0027    4.5181   -1.0325 C   0  0  0  0  0
    4.0219    3.5163   -1.0099 C   0  0  0  0  0
    7.3875    5.2745   -0.6779 C   0  0  0  0  0
    8.5439    5.3424    0.0848 C   0  0  0  0  0
    9.3544    6.4742   -0.2212 C   0  0  0  0  0
    8.7959    7.2504   -1.2083 C   0  0  0  0  0
    7.3180    6.6056   -1.7684 S   0  0  0  0  0
    5.2650   -4.9626   -1.4630 C   0  0  0  0  0
    6.3708   -4.4969   -2.0153 N   0  0  0  0  0
    7.1367   -5.6255   -2.1531 C   0  0  0  0  0
    6.5531   -6.7566   -1.7474 N   0  0  0  0  0
    5.3118   -6.3219   -1.2781 O   0  0  0  0  0
    8.5165   -5.5875   -2.6717 C   0  0  0  0  0
    0.8549    0.0826   -1.8989 H   0  0  0  0  0
    0.4311   -1.6211   -1.6667 H   0  0  0  0  0
    1.6744   -1.1649   -2.8371 H   0  0  0  0  0
    1.8568   -0.8037    0.2115 H   0  0  0  0  0
    5.5424   -2.3285   -2.6050 H   0  0  0  0  0
    3.9342   -1.9129   -3.2238 H   0  0  0  0  0
    5.4431   -0.6772   -0.8852 H   0  0  0  0  0
    4.9975    0.1597   -2.3844 H   0  0  0  0  0
    5.9027    0.9875    0.2595 H   0  0  0  0  0
    7.6330    2.6842    0.0946 H   0  0  0  0  0
    4.7005    5.5209   -1.3279 H   0  0  0  0  0
    2.9989    3.7651   -1.2883 H   0  0  0  0  0
    8.8047    4.6140    0.8427 H   0  0  0  0  0
   10.2954    6.7067    0.2624 H   0  0  0  0  0
    9.1865    8.1657   -1.6316 H   0  0  0  0  0
    8.7779   -6.5215   -3.1784 H   0  0  0  0  0
    9.2227   -5.4313   -1.8501 H   0  0  0  0  0
    8.6379   -4.7680   -3.3866 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 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 29 45  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3422017

>  <PubChem CID>
71549767

>  <Formula>
C20H18N6O2S

>  <Molecular Weight>
406.464000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)C4=CC=CS4)C5=NC(=NO5)C

>  <Isomeric SMILES>
C[C@@H]1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)C4=CC=CS4)C5=NC(=NO5)C

>  <InChI Std. ID>
InChI=1S/C20H18N6O2S/c1-12-17-22-23-18(19-21-13(2)24-28-19)26(17)10-9-25(12)20(27)15-7-5-14(6-8-15)16-4-3-11-29-16/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1

>  <InChI Key>
MPIGZKVWBCATSN-GFCCVEGCSA-N

