
 MLS000041001

 40 43  0  0  0  0  0  0  0  0999 V2000
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    1.7260    0.0336   -0.1886 C   0  0  0  0  0
    2.7589   -1.0934   -0.3106 C   0  0  0  0  0
    3.1677   -1.3685   -1.7588 C   0  0  0  0  0
    3.6225   -0.1273   -2.4025 N   0  0  0  0  0
    2.6479    0.9722   -2.3788 C   0  0  0  0  0
    2.2285    1.2735   -0.9376 C   0  0  0  0  0
    4.2060   -0.3453   -3.6678 C   0  0  0  0  0
    4.2680   -1.6068   -4.1882 N   0  0  0  0  0
    4.8387   -1.8329   -5.3947 C   0  0  0  0  0
    5.4067   -0.9164   -6.1962 N   0  0  0  0  0
    5.3768    0.3342   -5.6841 C   0  0  0  0  0
    4.8028    0.6403   -4.4602 C   0  0  0  0  0
    4.9429    1.9749   -4.2009 O   0  0  0  0  0
    5.5908    2.5216   -5.2665 C   0  0  0  0  0
    5.9237    3.8677   -5.4023 C   0  0  0  0  0
    6.5919    4.2312   -6.5767 C   0  0  0  0  0
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    6.5571    1.9348   -7.3895 C   0  0  0  0  0
    5.8826    1.5491   -6.2162 C   0  0  0  0  0
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    3.6540   -0.8088    0.2587 H   0  0  0  0  0
    3.9764   -2.1103   -1.7326 H   0  0  0  0  0
    2.3271   -1.8071   -2.3111 H   0  0  0  0  0
    3.0607    1.8995   -2.7855 H   0  0  0  0  0
    1.7709    0.7144   -2.9859 H   0  0  0  0  0
    3.0957    1.6778   -0.3986 H   0  0  0  0  0
    1.4633    2.0585   -0.9323 H   0  0  0  0  0
    5.6768    4.5904   -4.6341 H   0  0  0  0  0
    6.8741    5.2711   -6.7293 H   0  0  0  0  0
    7.4264    3.5931   -8.4578 H   0  0  0  0  0
    6.8030    1.1994   -8.1502 H   0  0  0  0  0
    4.1846   -3.8771   -5.2911 H   0  0  0  0  0
    5.8850   -3.6546   -5.7593 H   0  0  0  0  0
    4.5827   -3.3078   -6.9231 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
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  4  5  1  0  0  0
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 21 40  1  0  0  0
M  END

>  <Chemical Name>
MLS000041001

>  <PubChem CID>
664856

>  <Formula>
C17H19N3O

>  <Molecular Weight>
281.359000

>  <IUPAC Name>
2-methyl-4-(4-methylpiperidin-1-yl)-[1]benzofuro[3,2-d]pyrimidine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCN(CC1)C2=NC(=NC3=C2OC4=CC=CC=C43)C

>  <Isomeric SMILES>
CC1CCN(CC1)C2=NC(=NC3=C2OC4=CC=CC=C43)C

>  <InChI Std. ID>
InChI=1S/C17H19N3O/c1-11-7-9-20(10-8-11)17-16-15(18-12(2)19-17)13-5-3-4-6-14(13)21-16/h3-6,11H,7-10H2,1-2H3

>  <InChI Key>
AEUVACXSTSXSIX-UHFFFAOYSA-N

