
 CHEMBL3940252

 49 53  0  0  0  0  0  0  0  0999 V2000
    8.4606    2.5709    2.7342 C   0  0  0  0  0
    7.8081    1.5779    2.1161 C   0  0  0  0  0
    6.5349    1.7900    1.5139 C   0  0  0  0  0
    5.8649    2.9278    1.4547 N   0  0  0  0  0
    4.6604    2.7474    0.8001 C   0  0  0  0  0
    4.4140    1.4669    0.3562 C   0  0  0  0  0
    5.7263    0.4516    0.7634 S   0  0  0  0  0
    3.7004    3.8606    0.5737 C   0  0  0  0  0
    2.5342    3.7265   -0.0306 N   0  0  0  0  0
    1.9475    4.9674   -0.1230 N   0  0  0  0  0
    2.7701    5.8373    0.4208 C   0  0  0  0  0
    3.8611    5.1708    0.9167 N   0  0  0  0  0
    4.9685    5.8223    1.5852 C   0  0  0  0  0
    4.5624    7.2290    2.0292 C   0  0  0  0  0
    3.8699    7.9339    0.9446 N   0  0  0  0  0
    2.6086    7.3134    0.5137 C   0  0  0  0  0
    4.5911    8.8717    0.2041 C   0  0  0  0  0
    5.7869    9.0781    0.4035 O   0  0  0  0  0
    3.9245    9.6592   -0.8679 C   0  0  0  0  0
    2.6321   10.1657   -0.7267 C   0  0  0  0  0
    2.0291   10.8585   -1.7847 C   0  0  0  0  0
    2.7157   11.1255   -2.9851 C   0  0  0  0  0
    4.0458   10.6725   -3.0698 C   0  0  0  0  0
    4.6420    9.9437   -2.0317 C   0  0  0  0  0
    2.0637   11.8505   -4.1072 C   0  0  0  0  0
    1.0626   12.8148   -3.8807 C   0  0  0  0  0
    0.4288   13.4800   -4.9366 C   0  0  0  0  0
    0.7934   13.2093   -6.2503 C   0  0  0  0  0
    1.7862   12.2706   -6.5073 C   0  0  0  0  0
    2.4064   11.5960   -5.4492 C   0  0  0  0  0
    9.4299    2.3958    3.1902 H   0  0  0  0  0
    8.0509    3.5746    2.8013 H   0  0  0  0  0
    8.2557    0.5889    2.0733 H   0  0  0  0  0
    3.5495    1.0973   -0.1784 H   0  0  0  0  0
    5.2575    5.2260    2.4550 H   0  0  0  0  0
    5.7946    5.8595    0.8669 H   0  0  0  0  0
    3.8659    7.1778    2.8758 H   0  0  0  0  0
    5.4420    7.7858    2.3689 H   0  0  0  0  0
    2.2816    7.6779   -0.4604 H   0  0  0  0  0
    1.8485    7.5579    1.2634 H   0  0  0  0  0
    2.0733   10.0209    0.1935 H   0  0  0  0  0
    0.9970   11.1775   -1.6565 H   0  0  0  0  0
    4.6486   10.8864   -3.9504 H   0  0  0  0  0
    5.6700    9.6024   -2.1379 H   0  0  0  0  0
    0.7615   13.0745   -2.8688 H   0  0  0  0  0
   -0.3472   14.2113   -4.7271 H   0  0  0  0  0
    0.3051   13.7278   -7.0709 H   0  0  0  0  0
    2.0769   12.0539   -7.5321 H   0  0  0  0  0
    3.1582   10.8499   -5.6975 H   0  0  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  1 32  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
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 29  1  0  0  0
 28 47  1  0  0  0
 29 30  2  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3940252

>  <PubChem CID>
71549498

>  <Formula>
C23H19N5OS

>  <Molecular Weight>
413.499000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C=CC1=NC(=CS1)C2=NN=C3N2CCN(C3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C=CC1=NC(=CS1)C2=NN=C3N2CCN(C3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C23H19N5OS/c1-2-21-24-19(15-30-21)22-26-25-20-14-27(12-13-28(20)22)23(29)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-11,15H,1,12-14H2

>  <InChI Key>
APLXJTFZQWBTIJ-UHFFFAOYSA-N

