
 CHEMBL496897

 42 45  0  0  0  0  0  0  0  0999 V2000
    4.4731   -2.0783    0.7481 C   0  0  0  0  0
    3.8136   -1.0118   -0.0065 N   0  0  0  0  0
    3.8761   -1.1721   -1.4581 C   0  0  0  0  0
    4.1526    0.2768    0.4429 C   0  0  0  0  0
    5.1028    0.4290    1.3843 N   0  0  0  0  0
    5.3705    1.6848    1.8325 C   0  0  0  0  0
    4.7554    2.8494    1.4129 C   0  0  0  0  0
    3.7821    2.6940    0.4299 C   0  0  0  0  0
    3.4754    1.3929   -0.0433 C   0  0  0  0  0
    3.1644    3.8813   -0.0036 C   0  0  0  0  0
    3.4596    5.0757    0.5393 N   0  0  0  0  0
    4.4061    5.0944    1.4830 C   0  0  0  0  0
    5.0855    4.0392    1.9398 N   0  0  0  0  0
    2.1925    3.8206   -1.0219 N   0  0  0  0  0
    1.5875    5.1034   -1.4415 C   0  0  0  0  0
    2.5639    5.9540   -2.2940 C   0  0  0  0  0
    2.2613    5.4802   -3.6843 C   0  0  0  0  0
    3.0184    5.6643   -4.8285 C   0  0  0  0  0
    2.5244    5.1653   -6.0350 C   0  0  0  0  0
    1.2854    4.5068   -6.0827 C   0  0  0  0  0
    0.5229    4.3381   -4.9245 C   0  0  0  0  0
    1.0272    4.8250   -3.7308 C   0  0  0  0  0
    0.3850    4.8008   -2.3752 C   0  0  0  0  0
    4.2724   -1.9920    1.8225 H   0  0  0  0  0
    5.5562   -2.0862    0.5783 H   0  0  0  0  0
    4.0788   -3.0525    0.4369 H   0  0  0  0  0
    3.6481   -2.2080   -1.7346 H   0  0  0  0  0
    4.8745   -0.9340   -1.8433 H   0  0  0  0  0
    3.1371   -0.5486   -1.9716 H   0  0  0  0  0
    6.1428    1.7319    2.5962 H   0  0  0  0  0
    2.6678    1.2604   -0.7555 H   0  0  0  0  0
    4.6480    6.0594    1.9151 H   0  0  0  0  0
    2.5711    3.3182   -1.8228 H   0  0  0  0  0
    1.2335    5.6460   -0.5565 H   0  0  0  0  0
    3.6164    5.7998   -2.0420 H   0  0  0  0  0
    2.3158    7.0180   -2.2140 H   0  0  0  0  0
    3.9704    6.1845   -4.7938 H   0  0  0  0  0
    3.1000    5.2948   -6.9484 H   0  0  0  0  0
    0.9133    4.1322   -7.0334 H   0  0  0  0  0
   -0.4407    3.8402   -4.9661 H   0  0  0  0  0
   -0.0830    3.8352   -2.1596 H   0  0  0  0  0
   -0.3625    5.5994   -2.3157 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  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 14 15  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>
CHEMBL496897

>  <PubChem CID>
44592520

>  <Formula>
C18H19N5

>  <Molecular Weight>
305.385000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C1=NC=C2C(=C1)C(=NC=N2)NC3CC4=CC=CC=C4C3

>  <Isomeric SMILES>
CN(C)C1=NC=C2C(=C1)C(=NC=N2)NC3CC4=CC=CC=C4C3

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

>  <InChI Key>
BZLZDCUXBFCPAG-UHFFFAOYSA-N

