
 CHEMBL3964222

 46 50  0  0  0  0  0  0  0  0999 V2000
    9.2812    3.3089    0.6843 C   0  0  0  0  0
    8.7166    2.1590    0.2901 C   0  0  0  0  0
    7.3074    1.9660    0.3561 C   0  0  0  0  0
    6.4094    2.8397    0.7758 N   0  0  0  0  0
    5.1342    2.3094    0.6875 C   0  0  0  0  0
    5.0627    1.0209    0.2075 C   0  0  0  0  0
    6.6342    0.4514   -0.1535 S   0  0  0  0  0
    3.9259    3.0909    1.0669 C   0  0  0  0  0
    2.6850    2.6463    0.9923 N   0  0  0  0  0
    1.8345    3.6691    1.3529 N   0  0  0  0  0
    2.5725    4.7199    1.6386 C   0  0  0  0  0
    3.8963    4.3771    1.5198 N   0  0  0  0  0
    4.9959    5.2878    1.7661 C   0  0  0  0  0
    4.5030    6.5146    2.5342 C   0  0  0  0  0
    3.2547    7.0183    1.9544 N   0  0  0  0  0
    2.1230    6.0833    2.0438 C   0  0  0  0  0
    3.3583    8.0001    0.9668 C   0  0  0  0  0
    4.4453    8.3829    0.5381 O   0  0  0  0  0
    2.1315    8.6410    0.4274 C   0  0  0  0  0
    2.0932    8.9866   -0.9262 C   0  0  0  0  0
    0.9740    9.6403   -1.4541 C   0  0  0  0  0
   -0.1220    9.9684   -0.6401 C   0  0  0  0  0
   -0.0576    9.6358    0.7233 C   0  0  0  0  0
    1.0628    8.9890    1.2578 C   0  0  0  0  0
   -1.2790   10.6824   -1.2093 C   0  0  0  0  0
   -1.2976   11.6488   -2.2019 C   0  0  0  0  0
   -2.6101   12.1239   -2.4924 C   0  0  0  0  0
   -3.5629   11.4999   -1.7220 C   0  0  0  0  0
   -2.8774   10.3427   -0.6701 S   0  0  0  0  0
   10.3555    3.4458    0.6273 H   0  0  0  0  0
    8.6923    4.1366    1.0680 H   0  0  0  0  0
    9.3433    1.3572   -0.0889 H   0  0  0  0  0
    4.1836    0.4114    0.0490 H   0  0  0  0  0
    5.7619    4.7680    2.3487 H   0  0  0  0  0
    5.3990    5.5696    0.7876 H   0  0  0  0  0
    4.2949    6.2564    3.5802 H   0  0  0  0  0
    5.2734    7.2934    2.5397 H   0  0  0  0  0
    1.2896    6.3822    1.4063 H   0  0  0  0  0
    1.7879    6.0687    3.0865 H   0  0  0  0  0
    2.9382    8.7580   -1.5733 H   0  0  0  0  0
    0.9709    9.8907   -2.5130 H   0  0  0  0  0
   -0.8710    9.8993    1.3962 H   0  0  0  0  0
    1.0962    8.7815    2.3240 H   0  0  0  0  0
   -0.4044   12.0171   -2.6923 H   0  0  0  0  0
   -2.8408   12.8864   -3.2263 H   0  0  0  0  0
   -4.6317   11.6640   -1.7277 H   0  0  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  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 33  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 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 16 38  1  0  0  0
 16 39  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 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 29  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3964222

>  <PubChem CID>
71549363

>  <Formula>
C21H17N5OS2

>  <Molecular Weight>
419.521000

>  <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-thiophen-2-ylphenyl)methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=CC1=NC(=CS1)C2=NN=C3N2CCN(C3)C(=O)C4=CC=C(C=C4)C5=CC=CS5

>  <Isomeric SMILES>
C=CC1=NC(=CS1)C2=NN=C3N2CCN(C3)C(=O)C4=CC=C(C=C4)C5=CC=CS5

>  <InChI Std. ID>
InChI=1S/C21H17N5OS2/c1-2-19-22-16(13-29-19)20-24-23-18-12-25(9-10-26(18)20)21(27)15-7-5-14(6-8-15)17-4-3-11-28-17/h2-8,11,13H,1,9-10,12H2

>  <InChI Key>
BGMHMCCXCXGAEX-UHFFFAOYSA-N

