
 CHEMBL137786

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.9596    0.5029    1.3455 C   0  0  0  0  0
    4.2514    0.1434    0.7302 C   0  0  0  0  0
    5.2553    0.8712    0.1282 C   0  0  0  0  0
    6.2362   -0.0654   -0.2782 C   0  0  0  0  0
    5.7770   -1.3076    0.1101 C   0  0  0  0  0
    4.5645   -1.1812    0.7247 O   0  0  0  0  0
    6.3198   -2.6949   -0.0074 C   0  0  0  0  0
    7.7808   -2.7538    0.0232 N   0  0  0  0  0
    8.3034   -4.0477    0.0542 C   0  0  0  0  0
    7.5168   -5.1384   -0.0586 N   0  0  0  0  0
    8.0673   -6.3715    0.0201 C   0  0  0  0  0
    9.3690   -6.6588    0.1836 N   0  0  0  0  0
   10.1563   -5.5678    0.2634 C   0  0  0  0  0
    9.6620   -4.2786    0.2058 C   0  0  0  0  0
   10.7394   -3.4320    0.2858 N   0  0  0  0  0
   11.9162   -4.1413    0.4203 C   0  0  0  0  0
   11.5603   -5.4828    0.4065 C   0  0  0  0  0
   13.2314   -3.5024    0.5029 C   0  0  0  0  0
   13.3949   -2.2500    1.1129 C   0  0  0  0  0
   14.6541   -1.6463    1.1773 C   0  0  0  0  0
   15.7652   -2.2876    0.6348 C   0  0  0  0  0
   15.6192   -3.5342    0.0314 C   0  0  0  0  0
   14.3603   -4.1380   -0.0324 C   0  0  0  0  0
    7.1324   -7.5376   -0.0861 C   0  0  0  0  0
    2.8382    1.5893    1.3998 H   0  0  0  0  0
    2.8922    0.1013    2.3611 H   0  0  0  0  0
    2.1312    0.0956    0.7571 H   0  0  0  0  0
    5.2724    1.9435   -0.0070 H   0  0  0  0  0
    7.1661    0.1326   -0.7932 H   0  0  0  0  0
    5.9527   -3.1169   -0.9514 H   0  0  0  0  0
    5.9015   -3.2902    0.8153 H   0  0  0  0  0
    8.1655   -2.2030    0.7816 H   0  0  0  0  0
   10.6745   -2.4278    0.1988 H   0  0  0  0  0
   12.2371   -6.3222    0.4841 H   0  0  0  0  0
   12.5520   -1.7348    1.5647 H   0  0  0  0  0
   14.7682   -0.6771    1.6567 H   0  0  0  0  0
   16.7444   -1.8188    0.6854 H   0  0  0  0  0
   16.4836   -4.0387   -0.3922 H   0  0  0  0  0
   14.2701   -5.1070   -0.5176 H   0  0  0  0  0
    6.0890   -7.2069   -0.0895 H   0  0  0  0  0
    7.2763   -8.2116    0.7641 H   0  0  0  0  0
    7.3272   -8.0869   -1.0121 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137786

>  <PubChem CID>
11792487

>  <Formula>
C19H18N4O

>  <Molecular Weight>
318.380000

>  <IUPAC Name>
2-methyl-N-[(5-methylfuran-2-yl)methyl]-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(O1)CNC2=NC(=NC3=C2NC(=C3)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=CC=C(O1)CNC2=NC(=NC3=C2NC(=C3)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C19H18N4O/c1-12-8-9-15(24-12)11-20-19-18-17(21-13(2)22-19)10-16(23-18)14-6-4-3-5-7-14/h3-10,23H,11H2,1-2H3,(H,20,21,22)

>  <InChI Key>
AMKKGGYFRDYSCF-UHFFFAOYSA-N

