
 NCGC00012487

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2300    0.3929    0.6188 C   0  0  0  0  0
    0.9899    1.8121    0.4036 N   0  0  0  0  0
    2.1650    2.5706    0.1771 C   0  0  0  0  0
    3.3556    1.9530    0.2289 N   0  0  0  0  0
    4.4527    2.6804   -0.0296 C   0  0  0  0  0
    4.4416    4.0017   -0.2911 N   0  0  0  0  0
    3.2588    4.6179   -0.3077 C   0  0  0  0  0
    3.2249    5.9838   -0.5680 C   0  0  0  0  0
    2.0274    6.7038   -0.5931 C   0  0  0  0  0
    0.8271    6.0514   -0.3493 C   0  0  0  0  0
    0.8364    4.6826   -0.0881 C   0  0  0  0  0
    2.0518    3.9508   -0.0722 C   0  0  0  0  0
    5.7752    2.0238    0.0350 C   0  0  0  0  0
    6.8926    2.7689    0.4789 C   0  0  0  0  0
    8.1686    2.2091    0.5682 C   0  0  0  0  0
    8.3652    0.8838    0.2059 C   0  0  0  0  0
    7.2880    0.1217   -0.2441 C   0  0  0  0  0
    5.9979    0.6745   -0.3208 C   0  0  0  0  0
    4.9443   -0.0449   -0.8314 O   0  0  0  0  0
    4.9260   -1.4273   -0.4919 C   0  0  0  0  0
    0.2690   -0.1086    0.7733 H   0  0  0  0  0
    1.8360    0.2189    1.5147 H   0  0  0  0  0
    1.7082   -0.0733   -0.2498 H   0  0  0  0  0
    0.3619    1.9640   -0.3812 H   0  0  0  0  0
    4.1614    6.5045   -0.7539 H   0  0  0  0  0
    2.0404    7.7714   -0.7966 H   0  0  0  0  0
   -0.1094    6.6022   -0.3551 H   0  0  0  0  0
   -0.1063    4.1830    0.1226 H   0  0  0  0  0
    6.7634    3.8131    0.7640 H   0  0  0  0  0
    9.0038    2.8136    0.9120 H   0  0  0  0  0
    9.3586    0.4458    0.2583 H   0  0  0  0  0
    7.4804   -0.8991   -0.5587 H   0  0  0  0  0
    3.9036   -1.7923   -0.6309 H   0  0  0  0  0
    5.2017   -1.5985    0.5543 H   0  0  0  0  0
    5.5756   -1.9952   -1.1657 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 33  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
M  END

>  <Chemical Name>
NCGC00012487

>  <PubChem CID>
3235065

>  <Formula>
C16H15N3O

>  <Molecular Weight>
265.316000

>  <IUPAC Name>
2-(2-methoxyphenyl)-N-methylquinazolin-4-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CNC1=NC(=NC2=CC=CC=C21)C3=CC=CC=C3OC

>  <Isomeric SMILES>
CNC1=NC(=NC2=CC=CC=C21)C3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C16H15N3O/c1-17-15-11-7-3-5-9-13(11)18-16(19-15)12-8-4-6-10-14(12)20-2/h3-10H,1-2H3,(H,17,18,19)

>  <InChI Key>
ABOZLLKCFJXVMC-UHFFFAOYSA-N

