
 MLS000040609

 42 45  0  0  0  0  0  0  0  0999 V2000
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    2.2706   -0.9142    0.2284 C   0  0  0  0  0
    3.3246   -1.8772   -0.3384 C   0  0  0  0  0
    3.0027   -2.3103   -1.7682 C   0  0  0  0  0
    2.7403   -1.1045   -2.6709 C   0  0  0  0  0
    1.6748   -0.2736   -2.0835 N   0  0  0  0  0
    2.0303    0.2485   -0.7493 C   0  0  0  0  0
    1.3587    0.7784   -2.9674 C   0  0  0  0  0
    1.8933    2.0114   -2.8309 N   0  0  0  0  0
    1.5490    2.9628   -3.7153 C   0  0  0  0  0
    0.7180    2.8583   -4.7583 N   0  0  0  0  0
    0.1649    1.6318   -4.8955 C   0  0  0  0  0
    0.4691    0.6019   -4.0200 C   0  0  0  0  0
   -0.2675   -0.4861   -4.4028 N   0  0  0  0  0
   -1.0138   -0.2010   -5.5217 C   0  0  0  0  0
   -0.7611    1.1343   -5.8727 C   0  0  0  0  0
   -1.4419    1.6524   -7.0084 C   0  0  0  0  0
   -2.3511    0.8332   -7.7006 C   0  0  0  0  0
   -2.5675   -0.4869   -7.3207 C   0  0  0  0  0
   -1.8998   -1.0288   -6.2247 C   0  0  0  0  0
   -1.4020    2.9553   -7.4836 O   0  0  0  0  0
   -0.1063    3.5367   -7.5437 C   0  0  0  0  0
    0.2550   -0.9423    1.0374 H   0  0  0  0  0
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    2.6634   -0.4949    1.1639 H   0  0  0  0  0
    3.4262   -2.7588    0.3049 H   0  0  0  0  0
    4.2999   -1.3733   -0.3358 H   0  0  0  0  0
    3.8359   -2.8974   -2.1708 H   0  0  0  0  0
    2.1245   -2.9668   -1.7655 H   0  0  0  0  0
    3.6651   -0.5243   -2.7942 H   0  0  0  0  0
    2.4476   -1.4771   -3.6605 H   0  0  0  0  0
    2.9440    0.8579   -0.7973 H   0  0  0  0  0
    1.2239    0.8848   -0.3608 H   0  0  0  0  0
    2.0064    3.9351   -3.5660 H   0  0  0  0  0
   -0.2645   -1.3651   -3.9052 H   0  0  0  0  0
   -2.8928    1.2430   -8.5495 H   0  0  0  0  0
   -3.2735   -1.0973   -7.8789 H   0  0  0  0  0
   -2.0791   -2.0556   -5.9207 H   0  0  0  0  0
   -0.0525    4.1310   -8.4609 H   0  0  0  0  0
    0.7039    2.8020   -7.5817 H   0  0  0  0  0
    0.0194    4.2288   -6.7082 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
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 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
MLS000040609

>  <PubChem CID>
663629

>  <Formula>
C17H20N4O

>  <Molecular Weight>
296.374000

>  <IUPAC Name>
9-methoxy-4-(3-methylpiperidin-1-yl)-5H-pyrimido[5,4-b]indole

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCN(C1)C2=NC=NC3=C2NC4=C3C(=CC=C4)OC

>  <Isomeric SMILES>
CC1CCCN(C1)C2=NC=NC3=C2NC4=C3C(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C17H20N4O/c1-11-5-4-8-21(9-11)17-16-15(18-10-19-17)14-12(20-16)6-3-7-13(14)22-2/h3,6-7,10-11,20H,4-5,8-9H2,1-2H3

>  <InChI Key>
AIJBVQPEQXKJFG-UHFFFAOYSA-N

