
 CHEMBL516936

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.8737   -0.8427    0.2750 C   0  0  0  0  0
    1.3748    0.4493    0.6013 O   0  0  0  0  0
    2.2491    1.4906    0.4791 C   0  0  0  0  0
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    4.5494    4.9390    0.0913 N   0  0  0  0  0
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    6.5385    3.6950    0.0026 N   0  0  0  0  0
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    6.5341    1.3275    0.1768 N   0  0  0  0  0
    7.9967    1.3505    0.0109 C   0  0  0  0  0
    8.6638    1.5614    1.3795 C   0  0  0  0  0
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   10.6683   -0.0029    1.2625 C   0  0  0  0  0
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    9.8098   -0.0032   -1.1874 C   0  0  0  0  0
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    6.6154    6.0530   -0.1593 N   0  0  0  0  0
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    9.3546    8.1933   -3.3600 C   0  0  0  0  0
    1.0377   -1.5460    0.3226 H   0  0  0  0  0
    2.6246   -1.1721    1.0010 H   0  0  0  0  0
    2.2730   -0.8655   -0.7444 H   0  0  0  0  0
    4.1174    0.4174    0.3762 H   0  0  0  0  0
    1.9961    4.8755    0.3267 H   0  0  0  0  0
    0.5920    2.8581    0.5637 H   0  0  0  0  0
    6.2501    0.7947    0.9944 H   0  0  0  0  0
    8.2948    2.1588   -0.6691 H   0  0  0  0  0
    8.2380    0.8657    2.1153 H   0  0  0  0  0
    8.4045    2.5641    1.7440 H   0  0  0  0  0
   10.6476    2.0882    0.6488 H   0  0  0  0  0
   10.5282    1.8074    2.3783 H   0  0  0  0  0
   11.6389   -0.1045    1.7650 H   0  0  0  0  0
    9.9875   -0.6774    1.7974 H   0  0  0  0  0
   11.8337   -0.1922   -0.5340 H   0  0  0  0  0
   10.8437   -1.5850   -0.1634 H   0  0  0  0  0
   10.0948    0.9882   -1.5599 H   0  0  0  0  0
    9.8618   -0.6711   -2.0563 H   0  0  0  0  0
    7.7146   -0.1054   -1.5452 H   0  0  0  0  0
    8.1709   -0.8334   -0.0182 H   0  0  0  0  0
    4.9030    7.3132   -0.2114 H   0  0  0  0  0
    5.6000    6.9325   -1.7967 H   0  0  0  0  0
    6.0584    9.2776   -1.0861 H   0  0  0  0  0
    6.7582    8.7125    0.4116 H   0  0  0  0  0
    8.5822    9.2658   -1.0303 H   0  0  0  0  0
    9.7605    7.0164   -1.0140 H   0  0  0  0  0
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    7.9007    5.5344   -1.7610 H   0  0  0  0  0
    8.5154    5.1027   -0.1541 H   0  0  0  0  0
    7.5604   10.2766   -3.0610 H   0  0  0  0  0
    6.1962    9.1663   -3.3711 H   0  0  0  0  0
    7.2201    8.2928   -5.3604 H   0  0  0  0  0
    7.5572   10.0305   -5.4782 H   0  0  0  0  0
    9.5629    8.1563   -5.5414 H   0  0  0  0  0
    9.7987    9.7466   -4.7929 H   0  0  0  0  0
    9.7163    7.1623   -3.4395 H   0  0  0  0  0
   10.0858    8.7689   -2.7793 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
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  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
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 30 66  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL516936

>  <PubChem CID>
44561333

>  <Formula>
C25H37N5O

>  <Molecular Weight>
423.605000

>  <IUPAC Name>
N-cycloheptyl-6-methoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NC3CCCCCC3)N4CCC(CC4)N5CCCC5

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NC3CCCCCC3)N4CCC(CC4)N5CCCC5

>  <InChI Std. ID>
InChI=1S/C25H37N5O/c1-31-21-10-11-23-22(18-21)24(26-19-8-4-2-3-5-9-19)28-25(27-23)30-16-12-20(13-17-30)29-14-6-7-15-29/h10-11,18-20H,2-9,12-17H2,1H3,(H,26,27,28)

>  <InChI Key>
FSPOQBZJWMWXHN-UHFFFAOYSA-N

