
 CHEMBL2313274

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.8111   -0.9764   -0.0276 C   0  0  0  0  0
    2.2218   -0.6390   -0.0527 N   0  0  0  0  0
    2.7844    0.6293   -0.0591 C   0  0  0  0  0
    4.1612    0.4611   -0.0148 C   0  0  0  0  0
    4.4279   -0.9211   -0.0094 C   0  0  0  0  0
    3.2304   -1.5815   -0.0406 C   0  0  0  0  0
    3.1366   -3.0115   -0.0609 C   0  0  0  0  0
    2.0706   -3.6191   -0.1348 O   0  0  0  0  0
    4.3775   -3.6532    0.0014 N   0  0  0  0  0
    5.6267   -3.0143    0.0011 C   0  0  0  0  0
    6.6800   -3.6587   -0.0090 O   0  0  0  0  0
    5.6282   -1.6140    0.0078 N   0  0  0  0  0
    6.8977   -0.9030    0.0114 C   0  0  0  0  0
    4.3485   -5.1027   -0.0072 C   0  0  0  0  0
    1.9730    1.7954   -0.1158 C   0  0  0  0  0
    2.3904    2.9535    0.4195 C   0  0  0  0  0
    1.6074    4.1994    0.3986 C   0  0  0  0  0
    0.3922    4.1670   -0.2002 N   0  0  0  0  0
   -0.3286    5.3002   -0.2186 C   0  0  0  0  0
    0.1190    6.4899    0.3360 C   0  0  0  0  0
    1.3646    6.5139    0.9519 C   0  0  0  0  0
    2.1236    5.3501    0.9860 C   0  0  0  0  0
   -1.5629    5.2435   -0.8624 N   0  0  0  0  0
    0.6436   -1.7347    0.7415 H   0  0  0  0  0
    0.5345   -1.3520   -1.0156 H   0  0  0  0  0
    0.2063   -0.1052    0.2269 H   0  0  0  0  0
    4.8873    1.2628   -0.0149 H   0  0  0  0  0
    7.7533   -1.5822    0.0509 H   0  0  0  0  0
    6.9375   -0.2462    0.8862 H   0  0  0  0  0
    6.9720   -0.3042   -0.9020 H   0  0  0  0  0
    5.3247   -5.5455    0.2035 H   0  0  0  0  0
    4.0100   -5.4377   -0.9932 H   0  0  0  0  0
    3.6339   -5.4585    0.7425 H   0  0  0  0  0
    1.0036    1.7525   -0.6076 H   0  0  0  0  0
    3.3526    3.0154    0.9185 H   0  0  0  0  0
   -0.4856    7.3882    0.2796 H   0  0  0  0  0
    1.7417    7.4316    1.3933 H   0  0  0  0  0
    3.0994    5.3523    1.4599 H   0  0  0  0  0
   -1.7001    4.2778   -1.1500 H   0  0  0  0  0
   -2.3105    5.5649   -0.2584 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2313274

>  <PubChem CID>
71563173

>  <Formula>
C16H17N5O2

>  <Molecular Weight>
311.345000

>  <IUPAC Name>
6-[(E)-2-(6-aminopyridin-2-yl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(=CC2=C1C(=O)N(C(=O)N2C)C)C=CC3=NC(=CC=C3)N

>  <Isomeric SMILES>
CN1C(=CC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=NC(=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C16H17N5O2/c1-19-11(8-7-10-5-4-6-13(17)18-10)9-12-14(19)15(22)21(3)16(23)20(12)2/h4-9H,1-3H3,(H2,17,18)/b8-7+

>  <InChI Key>
ACPTZWYCGODGER-BQYQJAHWSA-N

