
 CHEMBL472489

 42 45  0  0  0  0  0  0  0  0999 V2000
    5.0892    0.0769   -1.2456 C   0  0  0  0  0
    4.2355    1.2383   -1.4279 N   0  0  0  0  0
    4.2730    2.1662   -0.3776 C   0  0  0  0  0
    5.0768    1.9738    0.6791 N   0  0  0  0  0
    5.0102    2.8798    1.6911 C   0  0  0  0  0
    4.1565    3.9668    1.7616 C   0  0  0  0  0
    3.3075    4.1412    0.6716 C   0  0  0  0  0
    3.4062    3.2502   -0.4268 C   0  0  0  0  0
    2.3922    5.2110    0.7797 C   0  0  0  0  0
    2.3499    6.0039    1.8686 N   0  0  0  0  0
    3.2477    5.7586    2.8279 C   0  0  0  0  0
    4.1509    4.7745    2.8339 N   0  0  0  0  0
    1.4505    5.4387   -0.2645 N   0  0  0  0  0
    0.3312    4.4998   -0.0412 C   0  0  0  0  0
    0.9915    6.8645   -0.4001 C   0  0  0  0  0
    2.1204    7.9376   -0.3494 C   0  0  0  0  0
    2.5064    8.0885   -1.7862 C   0  0  0  0  0
    3.6566    8.6634   -2.2999 C   0  0  0  0  0
    3.8026    8.7223   -3.6850 C   0  0  0  0  0
    2.7970    8.2242   -4.5282 C   0  0  0  0  0
    1.6318    7.6631   -3.9966 C   0  0  0  0  0
    1.5036    7.5960   -2.6206 C   0  0  0  0  0
    0.3536    7.0743   -1.8120 C   0  0  0  0  0
    4.9919   -0.5784   -2.1180 H   0  0  0  0  0
    4.7840   -0.5052   -0.3678 H   0  0  0  0  0
    6.1452    0.3546   -1.1541 H   0  0  0  0  0
    4.4038    1.7153   -2.3086 H   0  0  0  0  0
    5.6982    2.6862    2.5101 H   0  0  0  0  0
    2.7632    3.3835   -1.2922 H   0  0  0  0  0
    3.2393    6.4209    3.6863 H   0  0  0  0  0
   -0.1675    4.6890    0.9175 H   0  0  0  0  0
    0.6574    3.4542   -0.0608 H   0  0  0  0  0
   -0.4212    4.5945   -0.8299 H   0  0  0  0  0
    0.2498    7.0642    0.3848 H   0  0  0  0  0
    2.9915    7.6880    0.2565 H   0  0  0  0  0
    1.7067    8.8902    0.0037 H   0  0  0  0  0
    4.4277    9.0526   -1.6422 H   0  0  0  0  0
    4.7008    9.1582   -4.1142 H   0  0  0  0  0
    2.9267    8.2787   -5.6060 H   0  0  0  0  0
    0.8535    7.2858   -4.6519 H   0  0  0  0  0
   -0.0537    6.1626   -2.2551 H   0  0  0  0  0
   -0.4294    7.8395   -1.7655 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  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL472489

>  <PubChem CID>
44591864

>  <Formula>
C18H19N5

>  <Molecular Weight>
305.385000

>  <IUPAC Name>
4-N-(2,3-dihydro-1H-inden-2-yl)-4-N,6-N-dimethylpyrido[3,4-d]pyrimidine-4,6-diamine

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1=NC=C2C(=C1)C(=NC=N2)N(C)C3CC4=CC=CC=C4C3

>  <Isomeric SMILES>
CNC1=NC=C2C(=C1)C(=NC=N2)N(C)C3CC4=CC=CC=C4C3

>  <InChI Std. ID>
InChI=1S/C18H19N5/c1-19-17-9-15-16(10-20-17)21-11-22-18(15)23(2)14-7-12-5-3-4-6-13(12)8-14/h3-6,9-11,14H,7-8H2,1-2H3,(H,19,20)

>  <InChI Key>
BMOFSKQJIBZZKW-UHFFFAOYSA-N

