
 CHEMBL3608688

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.1368   -1.4492   -2.9030 C   0  0  0  0  0
    2.5400   -1.4629   -1.4242 C   0  0  0  0  0
    3.1967   -2.7593   -1.0854 C   0  0  0  0  0
    2.6674   -3.8720   -0.6302 N   0  0  0  0  0
    3.6786   -4.7997   -0.5247 N   0  0  0  0  0
    4.8074   -4.2381   -0.9195 C   0  0  0  0  0
    4.5415   -2.9437   -1.2576 N   0  0  0  0  0
    5.3845   -1.8586   -1.6967 C   0  0  0  0  0
    4.8990   -0.5492   -1.0652 C   0  0  0  0  0
    3.4399   -0.3268   -1.1059 N   0  0  0  0  0
    2.8071    0.9033   -0.8816 C   0  0  0  0  0
    1.5968    1.0498   -1.0474 O   0  0  0  0  0
    3.5656    2.1117   -0.4553 C   0  0  0  0  0
    3.1914    3.3426   -1.0247 C   0  0  0  0  0
    3.8049    4.5283   -0.6180 C   0  0  0  0  0
    4.7924    4.4858    0.3573 C   0  0  0  0  0
    5.1590    3.2808    0.9504 C   0  0  0  0  0
    4.5282    2.0952    0.5609 C   0  0  0  0  0
    5.3835    5.6201    0.7514 F   0  0  0  0  0
    6.0692   -4.8997   -0.9879 C   0  0  0  0  0
    7.1852   -4.3469   -1.4168 N   0  0  0  0  0
    8.2231   -5.3016   -1.3496 C   0  0  0  0  0
    7.9243   -6.5292   -0.8960 N   0  0  0  0  0
    6.2974   -6.5358   -0.5262 S   0  0  0  0  0
    9.6289   -4.9514   -1.7792 C   0  0  0  0  0
   10.5534   -5.2230   -0.8185 F   0  0  0  0  0
   10.0113   -5.6238   -2.8988 F   0  0  0  0  0
    9.7606   -3.6242   -2.0680 F   0  0  0  0  0
    1.6296   -0.5171   -3.1725 H   0  0  0  0  0
    1.4576   -2.2793   -3.1310 H   0  0  0  0  0
    3.0070   -1.5459   -3.5611 H   0  0  0  0  0
    1.6325   -1.3669   -0.8142 H   0  0  0  0  0
    6.4200   -2.0413   -1.4036 H   0  0  0  0  0
    5.3214   -1.8238   -2.7897 H   0  0  0  0  0
    5.1743   -0.5773   -0.0062 H   0  0  0  0  0
    5.4082    0.3032   -1.5270 H   0  0  0  0  0
    2.3971    3.3790   -1.7699 H   0  0  0  0  0
    3.5079    5.4811   -1.0432 H   0  0  0  0  0
    5.9117    3.2790    1.7314 H   0  0  0  0  0
    4.7670    1.1818    1.0948 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 10  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
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  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 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3608688

>  <PubChem CID>
86272102

>  <Formula>
C16H12F4N6OS

>  <Molecular Weight>
412.367000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1C2=NN=C(N2CCN1C(=O)C3=CC=C(C=C3)F)C4=NC(=NS4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C16H12F4N6OS/c1-8-11-22-23-12(13-21-15(24-28-13)16(18,19)20)26(11)7-6-25(8)14(27)9-2-4-10(17)5-3-9/h2-5,8H,6-7H2,1H3/t8-/m1/s1

>  <InChI Key>
RLKUYZTZCXMODG-MRVPVSSYSA-N

