
 NCGC00012161

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.1915    1.0306   -2.8909 C   0  0  0  0  0
    2.8591    0.3266   -1.8514 O   0  0  0  0  0
    3.1486    1.0192   -0.7047 C   0  0  0  0  0
    2.8445    2.3689   -0.4925 C   0  0  0  0  0
    3.1960    2.9967    0.7057 C   0  0  0  0  0
    3.8655    2.2866    1.6968 C   0  0  0  0  0
    4.1695    0.9417    1.4976 C   0  0  0  0  0
    3.7976    0.2890    0.3084 C   0  0  0  0  0
    4.1002   -1.1866    0.1554 C   0  0  0  0  0
    5.4272   -1.3659   -0.4286 N   0  0  0  0  0
    5.8050   -2.7206   -0.5818 C   0  0  0  0  0
    4.9611   -3.6752   -0.1489 N   0  0  0  0  0
    5.3544   -4.9441   -0.2931 C   0  0  0  0  0
    6.5096   -5.3574   -0.8173 N   0  0  0  0  0
    7.3514   -4.4061   -1.2250 C   0  0  0  0  0
    7.0613   -3.0368   -1.1381 C   0  0  0  0  0
    8.0272   -2.0922   -1.5847 C   0  0  0  0  0
    9.2584   -2.4985   -2.1163 C   0  0  0  0  0
    9.5219   -3.8670   -2.1901 C   0  0  0  0  0
    8.5738   -4.7962   -1.7492 C   0  0  0  0  0
   10.2364   -1.5149   -2.5592 C   0  0  0  0  0
   11.2163   -1.7509   -3.5046 C   0  0  0  0  0
   11.9758   -0.6441   -3.7071 O   0  0  0  0  0
   11.4858    0.3219   -2.8917 C   0  0  0  0  0
   10.4165   -0.1565   -2.1707 C   0  0  0  0  0
    2.0442    0.3356   -3.7232 H   0  0  0  0  0
    2.8001    1.8635   -3.2579 H   0  0  0  0  0
    1.2040    1.3731   -2.5646 H   0  0  0  0  0
    2.3304    2.9645   -1.2393 H   0  0  0  0  0
    2.9493    4.0437    0.8620 H   0  0  0  0  0
    4.1466    2.7766    2.6252 H   0  0  0  0  0
    4.6936    0.3923    2.2775 H   0  0  0  0  0
    3.3244   -1.6639   -0.4571 H   0  0  0  0  0
    4.0497   -1.6517    1.1493 H   0  0  0  0  0
    5.4717   -0.9056   -1.3341 H   0  0  0  0  0
    4.6678   -5.7103    0.0496 H   0  0  0  0  0
    7.7986   -1.0323   -1.5028 H   0  0  0  0  0
   10.4697   -4.2409   -2.5699 H   0  0  0  0  0
    8.8049   -5.8579   -1.8085 H   0  0  0  0  0
   11.4933   -2.6082   -4.1035 H   0  0  0  0  0
   11.9948    1.2744   -2.9369 H   0  0  0  0  0
    9.8475    0.4064   -1.4445 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
NCGC00012161

>  <PubChem CID>
3234739

>  <Formula>
C20H17N3O2

>  <Molecular Weight>
331.375000

>  <IUPAC Name>
6-(furan-3-yl)-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1CNC2=NC=NC3=C2C=C(C=C3)C4=COC=C4

>  <Isomeric SMILES>
COC1=CC=CC=C1CNC2=NC=NC3=C2C=C(C=C3)C4=COC=C4

>  <InChI Std. ID>
InChI=1S/C20H17N3O2/c1-24-19-5-3-2-4-15(19)11-21-20-17-10-14(16-8-9-25-12-16)6-7-18(17)22-13-23-20/h2-10,12-13H,11H2,1H3,(H,21,22,23)

>  <InChI Key>
ADDQUXPFJFWRFB-UHFFFAOYSA-N

