
 AC1LHESS

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.3815   -1.1144    0.5826 C   0  0  0  0  0
    3.8715   -0.8208    0.6526 C   0  0  0  0  0
    4.0994    0.5835    0.3664 N   0  0  0  0  0
    5.4257    0.9507    0.1985 C   0  0  0  0  0
    6.3044    0.0746   -0.2947 N   0  0  0  0  0
    7.5814    0.4752   -0.4690 C   0  0  0  0  0
    8.0026    1.7530   -0.1385 C   0  0  0  0  0
    9.3766    2.2226   -0.2779 C   0  0  0  0  0
    9.7018    3.4781    0.0524 C   0  0  0  0  0
    8.6590    4.4311    0.5506 C   0  0  0  0  0
    8.9619    5.5858    0.8486 O   0  0  0  0  0
    7.3587    3.9477    0.6489 N   0  0  0  0  0
    7.0163    2.6000    0.3467 C   0  0  0  0  0
    5.7387    2.2044    0.5295 N   0  0  0  0  0
    6.3039    4.8590    1.0862 C   0  0  0  0  0
    6.1721    4.9097    2.6003 C   0  0  0  0  0
   11.4662    4.0857   -0.1015 Br  0  0  0  0  0
    8.4976   -0.5541   -1.0630 C   0  0  0  0  0
    2.1948   -2.1770    0.7704 H   0  0  0  0  0
    1.9816   -0.8676   -0.4061 H   0  0  0  0  0
    1.8278   -0.5316    1.3255 H   0  0  0  0  0
    4.3741   -1.4691   -0.0758 H   0  0  0  0  0
    4.2490   -1.0713    1.6509 H   0  0  0  0  0
    3.6818    1.2453    1.0110 H   0  0  0  0  0
   10.1323    1.5352   -0.6407 H   0  0  0  0  0
    5.3470    4.5929    0.6232 H   0  0  0  0  0
    6.5393    5.8671    0.7209 H   0  0  0  0  0
    5.9192    3.9271    3.0087 H   0  0  0  0  0
    5.3858    5.6142    2.8870 H   0  0  0  0  0
    7.1078    5.2366    3.0671 H   0  0  0  0  0
    7.9513   -1.4756   -1.2905 H   0  0  0  0  0
    9.2994   -0.8046   -0.3616 H   0  0  0  0  0
    8.9281   -0.1867   -1.9993 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 18 33  1  0  0  0
M  END

>  <Chemical Name>
AC1LHESS

>  <PubChem CID>
886207

>  <Formula>
C12H15BrN4O

>  <Molecular Weight>
311.183000

>  <IUPAC Name>
6-bromo-8-ethyl-2-(ethylamino)-4-methylpyrido[2,3-d]pyrimidin-7-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCNC1=NC(=C2C=C(C(=O)N(C2=N1)CC)Br)C

>  <Isomeric SMILES>
CCNC1=NC(=C2C=C(C(=O)N(C2=N1)CC)Br)C

>  <InChI Std. ID>
InChI=1S/C12H15BrN4O/c1-4-14-12-15-7(3)8-6-9(13)11(18)17(5-2)10(8)16-12/h6H,4-5H2,1-3H3,(H,14,15,16)

>  <InChI Key>
ANZAZFFINQEQTC-UHFFFAOYSA-N

