
 SCHEMBL606788

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.9186    0.0933   -1.6520 C   0  0  0  0  0
    2.0067    0.5274   -0.2625 N   0  0  0  0  0
    2.8807    1.7128   -0.1728 C   0  0  0  0  0
    2.0828    2.9949   -0.4127 C   0  0  0  0  0
    2.4855    3.4824    0.8979 N   0  0  0  0  0
    2.9824    2.1746    1.2815 C   0  0  0  0  0
    3.3049    4.6430    0.9703 C   0  0  0  0  0
    4.6409    4.5019    0.8823 N   0  0  0  0  0
    5.3803    5.6075    0.9255 C   0  0  0  0  0
    4.9082    6.8390    1.0950 N   0  0  0  0  0
    3.5704    6.9693    1.2058 C   0  0  0  0  0
    2.7028    5.8842    1.1274 C   0  0  0  0  0
    1.2149    6.0846    1.2153 C   0  0  0  0  0
    0.7298    6.5006    2.6078 C   0  0  0  0  0
    1.5905    7.5402    3.3318 C   0  0  0  0  0
    2.1168    8.6365    2.4342 C   0  0  0  0  0
    1.6588    9.9524    2.6071 C   0  0  0  0  0
    2.1632   10.9863    1.8203 C   0  0  0  0  0
    3.1343   10.7199    0.8604 C   0  0  0  0  0
    3.5958    9.4149    0.6785 C   0  0  0  0  0
    3.0924    8.3493    1.4464 C   0  0  0  0  0
    6.7515    5.4618    0.8487 N   0  0  0  0  0
    1.2290   -0.7534   -1.7237 H   0  0  0  0  0
    2.8931   -0.2320   -2.0301 H   0  0  0  0  0
    1.5312    0.8869   -2.2989 H   0  0  0  0  0
    2.3321   -0.2563    0.3036 H   0  0  0  0  0
    3.8451    1.6470   -0.6885 H   0  0  0  0  0
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    2.4371    3.6102   -1.2465 H   0  0  0  0  0
    3.9903    2.1683    1.7072 H   0  0  0  0  0
    2.2963    1.7078    1.9983 H   0  0  0  0  0
    0.6628    5.1890    0.9104 H   0  0  0  0  0
    0.9217    6.8445    0.4780 H   0  0  0  0  0
    0.6597    5.6126    3.2491 H   0  0  0  0  0
   -0.2934    6.8849    2.5077 H   0  0  0  0  0
    2.4442    7.0488    3.8176 H   0  0  0  0  0
    1.0053    7.9679    4.1558 H   0  0  0  0  0
    0.9110   10.1809    3.3632 H   0  0  0  0  0
    1.8044   12.0026    1.9627 H   0  0  0  0  0
    3.5353   11.5256    0.2513 H   0  0  0  0  0
    4.3548    9.2225   -0.0783 H   0  0  0  0  0
    7.0049    4.5391    1.1728 H   0  0  0  0  0
    7.1899    6.2470    1.3103 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  3  1  0  0  0
  2 26  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL606788

>  <PubChem CID>
25101945

>  <Formula>
C17H21N5

>  <Molecular Weight>
295.390000

>  <IUPAC Name>
4-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-benzo[1,2]cyclohepta[3,4-b]pyrimidin-2-amine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1CN(C1)C2=NC(=NC3=C2CCCC4=CC=CC=C43)N

>  <Isomeric SMILES>
CNC1CN(C1)C2=NC(=NC3=C2CCCC4=CC=CC=C43)N

>  <InChI Std. ID>
InChI=1S/C17H21N5/c1-19-12-9-22(10-12)16-14-8-4-6-11-5-2-3-7-13(11)15(14)20-17(18)21-16/h2-3,5,7,12,19H,4,6,8-10H2,1H3,(H2,18,20,21)

>  <InChI Key>
ZXPVZPKWXXNARI-UHFFFAOYSA-N

