
 CHEMBL3649206

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.5695   -0.1757   -0.5872 C   0  0  0  0  0
    3.0641   -0.1691   -0.4717 C   0  0  0  0  0
    3.7176    0.9310   -0.5492 N   0  0  0  0  0
    5.0758    0.8819   -0.4090 C   0  0  0  0  0
    5.7132   -0.2287   -0.2252 N   0  0  0  0  0
    5.0242   -1.3979   -0.1609 C   0  0  0  0  0
    5.5678   -2.4874   -0.0017 O   0  0  0  0  0
    3.6767   -1.3504   -0.2716 N   0  0  0  0  0
    5.7528    2.0733   -0.4544 N   0  0  0  0  0
    5.0846    3.3658   -0.5517 C   0  0  0  0  0
    6.2090    4.3972   -0.4374 C   0  0  0  0  0
    5.8721    5.5760    0.4621 C   0  0  0  0  0
    6.2054    5.1400    1.8090 N   0  0  0  0  0
    6.9358    3.8744    1.7920 C   0  0  0  0  0
    7.3031    3.6522    0.3235 C   0  0  0  0  0
    7.1642    2.2078   -0.1306 C   0  0  0  0  0
    5.8114    5.8947    2.9058 C   0  0  0  0  0
    5.1828    6.9462    2.8062 O   0  0  0  0  0
    6.2368    5.4732    4.2572 C   0  0  0  0  0
    5.3687    5.2806    5.3445 C   0  0  0  0  0
    5.9107    5.0203    6.6248 C   0  0  0  0  0
    7.2895    4.9589    6.8247 C   0  0  0  0  0
    8.1448    5.2057    5.7605 C   0  0  0  0  0
    7.6171    5.4870    4.5028 C   0  0  0  0  0
    8.4839    5.8093    3.5295 F   0  0  0  0  0
    3.9558    5.3610    5.2405 N   0  0  0  0  0
    3.1849    5.5464    6.3577 N   0  0  0  0  0
    1.9597    5.6512    5.8438 C   0  0  0  0  0
    2.0056    5.4159    4.4694 C   0  0  0  0  0
    3.2630    5.1768    4.0880 N   0  0  0  0  0
    1.1763   -1.1923   -0.6552 H   0  0  0  0  0
    1.2717    0.3857   -1.4771 H   0  0  0  0  0
    1.1440    0.3138    0.2942 H   0  0  0  0  0
    3.1899   -2.2303   -0.2148 H   0  0  0  0  0
    4.3458    3.4751    0.2501 H   0  0  0  0  0
    4.5694    3.4677   -1.5137 H   0  0  0  0  0
    6.5355    4.7127   -1.4349 H   0  0  0  0  0
    6.5135    6.4350    0.2340 H   0  0  0  0  0
    4.8268    5.8937    0.3965 H   0  0  0  0  0
    7.8374    3.9149    2.4042 H   0  0  0  0  0
    6.2801    3.0988    2.2016 H   0  0  0  0  0
    8.2985    4.0607    0.1149 H   0  0  0  0  0
    7.7579    2.0286   -1.0346 H   0  0  0  0  0
    7.4955    1.5126    0.6481 H   0  0  0  0  0
    5.2589    4.8517    7.4831 H   0  0  0  0  0
    7.6892    4.7462    7.8133 H   0  0  0  0  0
    9.2212    5.2081    5.9013 H   0  0  0  0  0
    1.1190    5.8750    6.4860 H   0  0  0  0  0
    1.2033    5.3995    3.7462 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 34  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 16 44  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 26  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 29 30  2  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3649206

>  <PubChem CID>
136321270

>  <Formula>
C19H19FN8O2

>  <Molecular Weight>
410.413000

>  <IUPAC Name>
4-[5-[2-fluoro-6-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6-methyl-1H-1,3,5-triazin-2-one

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC(=NC(=O)N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5

>  <Isomeric SMILES>
CC1=NC(=NC(=O)N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5

>  <InChI Std. ID>
InChI=1S/C19H19FN8O2/c1-11-23-18(25-19(30)24-11)27-9-12-7-26(8-13(12)10-27)17(29)16-14(20)3-2-4-15(16)28-21-5-6-22-28/h2-6,12-13H,7-10H2,1H3,(H,23,24,25,30)

>  <InChI Key>
AIVGDPBTPXPSDJ-UHFFFAOYSA-N

