
 BDBM9488

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.7511    2.2584    0.9255 C   0  0  0  0  0
    4.1674    0.9362    0.5362 C   0  0  0  0  0
    2.8131    0.8047    0.3510 C   0  0  0  0  0
    2.3773   -0.4507    0.0034 C   0  0  0  0  0
    3.1994   -1.5066   -0.1555 N   0  0  0  0  0
    4.5100   -1.3079    0.0555 C   0  0  0  0  0
    5.0187   -0.1065    0.3905 N   0  0  0  0  0
    5.3674   -2.3736   -0.0754 N   0  0  0  0  0
    4.8462   -3.7334   -0.0221 C   0  0  0  0  0
    5.7830   -4.4603    0.9410 C   0  0  0  0  0
    5.8454   -5.9246    0.6453 C   0  0  0  0  0
    5.0761   -6.7011    1.2169 O   0  0  0  0  0
    6.7220   -6.3123   -0.3523 N   0  0  0  0  0
    7.5682   -5.4057   -0.9517 C   0  0  0  0  0
    7.7668   -4.2152   -0.5087 N   0  0  0  0  0
    7.1349   -3.7773    0.7566 C   0  0  0  0  0
    6.6872   -2.2890    0.5617 C   0  0  0  0  0
    8.0905   -3.9259    1.9472 C   0  0  0  0  0
    7.6939   -3.5985    3.2565 C   0  0  0  0  0
    8.5475   -3.7354    4.3471 C   0  0  0  0  0
    9.8340   -4.2015    4.1402 C   0  0  0  0  0
   10.2766   -4.5232    2.8646 C   0  0  0  0  0
    9.4120   -4.3826    1.7750 C   0  0  0  0  0
   10.6654   -4.3365    5.1809 F   0  0  0  0  0
    6.4634   -3.1220    3.4895 F   0  0  0  0  0
    8.2593   -5.7529   -2.0689 N   0  0  0  0  0
    6.6690   -7.6962   -0.7977 C   0  0  0  0  0
    1.0155   -0.6157   -0.1764 O   0  0  0  0  0
    0.6483   -1.9564   -0.4849 C   0  0  0  0  0
    1.9757    1.8384    0.5104 F   0  0  0  0  0
    5.8394    2.1905    1.0231 H   0  0  0  0  0
    4.3433    2.5837    1.8878 H   0  0  0  0  0
    4.5240    3.0126    0.1657 H   0  0  0  0  0
    4.8584   -4.1663   -1.0294 H   0  0  0  0  0
    3.8178   -3.8084    0.3507 H   0  0  0  0  0
    5.3971   -4.3414    1.9592 H   0  0  0  0  0
    7.3902   -1.7363   -0.0733 H   0  0  0  0  0
    6.6155   -1.7687    1.5241 H   0  0  0  0  0
    8.2096   -3.4759    5.3437 H   0  0  0  0  0
   11.2931   -4.8770    2.7223 H   0  0  0  0  0
    9.7921   -4.6279    0.7854 H   0  0  0  0  0
    8.6049   -6.6991   -2.1378 H   0  0  0  0  0
    8.9585   -5.0579   -2.3121 H   0  0  0  0  0
    7.6669   -8.1366   -0.7035 H   0  0  0  0  0
    6.3736   -7.7198   -1.8515 H   0  0  0  0  0
    5.9647   -8.3012   -0.2211 H   0  0  0  0  0
   -0.4412   -1.9901   -0.5823 H   0  0  0  0  0
    0.9303   -2.6425    0.3217 H   0  0  0  0  0
    1.0787   -2.2746   -1.4407 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 28 29  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
BDBM9488

>  <PubChem CID>
44467360

>  <Formula>
C19H19F3N6O2

>  <Molecular Weight>
420.396000

>  <IUPAC Name>
(4aR,7aS)-2-amino-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C(=NC(=N1)N2CC3C(=O)N(C(=NC3(C2)C4=C(C=C(C=C4)F)F)N)C)OC)F

>  <Isomeric SMILES>
CC1=C(C(=NC(=N1)N2C[C@H]3C(=O)N(C(=N[C@]3(C2)C4=C(C=C(C=C4)F)F)N)C)OC)F

>  <InChI Std. ID>
InChI=1S/C19H19F3N6O2/c1-9-14(22)15(30-3)25-18(24-9)28-7-12-16(29)27(2)17(23)26-19(12,8-28)11-5-4-10(20)6-13(11)21/h4-6,12H,7-8H2,1-3H3,(H2,23,26)/t12-,19+/m0/s1

>  <InChI Key>
FNMJFZYRSQTKIH-HXPMCKFVSA-N

