
 CHEMBL3422018

 47 51  0  0  0  0  0  0  0  0999 V2000
    1.2124   -1.2573   -1.3083 C   0  0  0  0  0
    2.4221   -1.1585   -0.3726 C   0  0  0  0  0
    3.1639   -2.4550   -0.3576 C   0  0  0  0  0
    2.9880   -3.5132    0.4008 N   0  0  0  0  0
    3.9200   -4.4548    0.0228 N   0  0  0  0  0
    4.6580   -3.9499   -0.9490 C   0  0  0  0  0
    4.1819   -2.7062   -1.2379 N   0  0  0  0  0
    4.5598   -1.7248   -2.2228 C   0  0  0  0  0
    4.5239   -0.3388   -1.5823 C   0  0  0  0  0
    3.3219   -0.0454   -0.7750 N   0  0  0  0  0
    2.9411    1.2368   -0.3640 C   0  0  0  0  0
    1.8696    1.4525    0.2050 O   0  0  0  0  0
    3.8060    2.4178   -0.6286 C   0  0  0  0  0
    5.1737    2.4301   -0.3560 C   0  0  0  0  0
    5.9381    3.5744   -0.6224 C   0  0  0  0  0
    5.3469    4.7501   -1.1150 C   0  0  0  0  0
    3.9578    4.7459   -1.3158 C   0  0  0  0  0
    3.1951    3.5939   -1.0796 C   0  0  0  0  0
    6.1824    5.9415   -1.3738 C   0  0  0  0  0
    7.4001    6.2881   -0.8084 C   0  0  0  0  0
    7.9335    7.5058   -1.3227 C   0  0  0  0  0
    7.1079    8.0667   -2.2674 C   0  0  0  0  0
    5.7145    7.1200   -2.5398 S   0  0  0  0  0
    5.7706   -4.6009   -1.5580 C   0  0  0  0  0
    6.7095   -3.9883   -2.2531 N   0  0  0  0  0
    7.6527   -4.9353   -2.6395 C   0  0  0  0  0
    7.4713   -6.2183   -2.3206 N   0  0  0  0  0
    6.0560   -6.2896   -1.4330 S   0  0  0  0  0
    8.8618   -4.5049   -3.3798 C   0  0  0  0  0
    0.6297   -0.3303   -1.3101 H   0  0  0  0  0
    0.5464   -2.0720   -1.0015 H   0  0  0  0  0
    1.5163   -1.4512   -2.3426 H   0  0  0  0  0
    2.0612   -0.9552    0.6433 H   0  0  0  0  0
    5.5568   -1.9285   -2.6137 H   0  0  0  0  0
    3.8394   -1.8016   -3.0440 H   0  0  0  0  0
    5.3774   -0.2730   -0.8995 H   0  0  0  0  0
    4.6401    0.4323   -2.3508 H   0  0  0  0  0
    5.6636    1.5727    0.0941 H   0  0  0  0  0
    7.0076    3.5314   -0.4304 H   0  0  0  0  0
    3.4365    5.6428   -1.6445 H   0  0  0  0  0
    2.1184    3.6244   -1.2325 H   0  0  0  0  0
    7.8963    5.6989   -0.0470 H   0  0  0  0  0
    8.8724    7.9475   -1.0110 H   0  0  0  0  0
    7.2574    8.9866   -2.8156 H   0  0  0  0  0
    9.3868   -5.3554   -3.8273 H   0  0  0  0  0
    9.5523   -3.9940   -2.7020 H   0  0  0  0  0
    8.5914   -3.8119   -4.1824 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>
CHEMBL3422018

>  <PubChem CID>
71549769

>  <Formula>
C20H18N6OS2

>  <Molecular Weight>
422.525000

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

>  <XlogP>
2.8

>  <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(=NS5)C

>  <Isomeric SMILES>
C[C@@H]1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)C4=CC=CS4)C5=NC(=NS5)C

>  <InChI Std. ID>
InChI=1S/C20H18N6OS2/c1-12-17-22-23-18(19-21-13(2)24-29-19)26(17)10-9-25(12)20(27)15-7-5-14(6-8-15)16-4-3-11-28-16/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1

>  <InChI Key>
DHRKQJQSMYHSPN-GFCCVEGCSA-N

