
 CHEMBL72953

 36 38  0  0  0  0  0  0  0  0999 V2000
    5.3233   -2.9156    0.1545 C   0  0  0  0  0
    6.2761   -1.7426    0.3451 C   0  0  0  0  0
    5.5834   -0.4246    0.2977 C   0  0  0  0  0
    4.2740   -0.2615    0.1866 N   0  0  0  0  0
    3.9951    1.0791    0.1450 N   0  0  0  0  0
    5.1423    1.7086    0.2394 C   0  0  0  0  0
    6.1793    0.8228    0.3448 N   0  0  0  0  0
    7.5019    1.2955    0.4524 C   0  0  0  0  0
    8.6178    0.4689    0.5931 C   0  0  0  0  0
    9.8796    1.0524    0.6812 C   0  0  0  0  0
   10.0336    2.4326    0.6326 C   0  0  0  0  0
    8.9251    3.2591    0.4991 C   0  0  0  0  0
    7.6462    2.7036    0.4101 C   0  0  0  0  0
    6.5589    3.5955    0.2840 N   0  0  0  0  0
    5.3370    3.1367    0.2098 C   0  0  0  0  0
    4.2598    3.9906    0.0976 N   0  0  0  0  0
    4.3660    5.3600   -0.3743 C   0  0  0  0  0
    4.5158    5.3727   -1.8931 C   0  0  0  0  0
    3.1129    6.1235    0.0483 C   0  0  0  0  0
   11.2552    2.9765    0.7163 F   0  0  0  0  0
   10.9528    0.2613    0.8155 F   0  0  0  0  0
    5.8723   -3.8611    0.2067 H   0  0  0  0  0
    4.8263   -2.8663   -0.8205 H   0  0  0  0  0
    4.5488   -2.9302    0.9287 H   0  0  0  0  0
    7.0315   -1.7904   -0.4466 H   0  0  0  0  0
    6.7765   -1.8564    1.3130 H   0  0  0  0  0
    8.5707   -0.6092    0.6463 H   0  0  0  0  0
    9.0578    4.3362    0.4667 H   0  0  0  0  0
    3.3821    3.5199   -0.1132 H   0  0  0  0  0
    5.2329    5.8528    0.0813 H   0  0  0  0  0
    3.6753    4.8661   -2.3807 H   0  0  0  0  0
    5.4325    4.8588   -2.2018 H   0  0  0  0  0
    4.5626    6.3986   -2.2723 H   0  0  0  0  0
    2.2079    5.6745   -0.3765 H   0  0  0  0  0
    3.1617    7.1666   -0.2811 H   0  0  0  0  0
    3.0036    6.1169    1.1383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  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 15  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL72953

>  <PubChem CID>
13385793

>  <Formula>
C14H15F2N5

>  <Molecular Weight>
291.306000

>  <IUPAC Name>
1-ethyl-7,8-difluoro-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NN=C2N1C3=CC(=C(C=C3N=C2NC(C)C)F)F

>  <Isomeric SMILES>
CCC1=NN=C2N1C3=CC(=C(C=C3N=C2NC(C)C)F)F

>  <InChI Std. ID>
InChI=1S/C14H15F2N5/c1-4-12-19-20-14-13(17-7(2)3)18-10-5-8(15)9(16)6-11(10)21(12)14/h5-7H,4H2,1-3H3,(H,17,18)

>  <InChI Key>
ADWNEKQETWWCTH-UHFFFAOYSA-N

