
 CHEMBL487635

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.0286   -0.6616   -1.1910 C   0  0  0  0  0
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    6.2966    2.5019    1.1009 H   0  0  0  0  0
    2.0596    1.8266   -1.3078 H   0  0  0  0  0
    6.2046    6.4502    1.7807 H   0  0  0  0  0
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    6.4715    8.6960    2.7342 H   0  0  0  0  0
    7.0072    8.6095    1.0728 H   0  0  0  0  0
    5.7843   10.6591    1.2989 H   0  0  0  0  0
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    3.1110    8.1051    0.2766 H   0  0  0  0  0
    3.8081    7.9794   -1.3514 H   0  0  0  0  0
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    2.4321    9.8155    4.4019 H   0  0  0  0  0
    3.2514   11.2035    5.1422 H   0  0  0  0  0
    1.4253   11.4663    3.0885 H   0  0  0  0  0
    2.7816   12.5889    3.2949 H   0  0  0  0  0
    2.4005   10.7273    1.1108 H   0  0  0  0  0
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    0.6551    6.4420   -5.0232 H   0  0  0  0  0
   -0.4803    5.2071   -5.5470 H   0  0  0  0  0
   -1.9409    6.9067   -5.0361 H   0  0  0  0  0
   -2.0036    5.9443   -3.5783 H   0  0  0  0  0
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    4.4051   -1.3382    1.4849 H   0  0  0  0  0
    6.1046   -1.8002    1.5170 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL487635

>  <PubChem CID>
16724339

>  <Formula>
C26H39N5O2

>  <Molecular Weight>
453.631000

>  <IUPAC Name>
N-cycloheptyl-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC4)NC5CCCCCC5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC4)NC5CCCCCC5)OC

>  <InChI Std. ID>
InChI=1S/C26H39N5O2/c1-32-23-17-21-22(18-24(23)33-2)28-26(29-25(21)27-19-9-5-3-4-6-10-19)31-15-11-20(12-16-31)30-13-7-8-14-30/h17-20H,3-16H2,1-2H3,(H,27,28,29)

>  <InChI Key>
YBDCCURZNSZBBO-UHFFFAOYSA-N

