
 CHEMBL510584

 69 73  0  0  0  0  0  0  0  0999 V2000
    2.7631   -0.7113   -1.7585 C   0  0  0  0  0
    3.4714   -0.5119   -0.5381 O   0  0  0  0  0
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    4.6378    7.7589   -1.4311 H   0  0  0  0  0
    4.5354   10.1067   -0.8582 H   0  0  0  0  0
    4.4120    9.7655    0.8760 H   0  0  0  0  0
    7.8969    8.4324    1.1279 H   0  0  0  0  0
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    6.6413    6.3507    1.5056 H   0  0  0  0  0
    6.4791   11.1436   -1.9249 H   0  0  0  0  0
    7.4090   13.4256   -1.8841 H   0  0  0  0  0
    8.3778   14.3410    0.2115 H   0  0  0  0  0
    8.3946   12.9494    2.2659 H   0  0  0  0  0
    7.4617   10.6934    2.2457 H   0  0  0  0  0
    1.5010    3.6564   -2.0486 H   0  0  0  0  0
    0.8644    6.1972   -0.6469 H   0  0  0  0  0
    1.0812    5.3461   -3.5918 H   0  0  0  0  0
    2.1968    6.3687   -2.7209 H   0  0  0  0  0
    0.3558    8.0986   -2.4257 H   0  0  0  0  0
    0.9256    7.7968   -4.0598 H   0  0  0  0  0
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    5.3027   -1.8319    0.3588 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL510584

>  <PubChem CID>
44561257

>  <Formula>
C27H35N5O2

>  <Molecular Weight>
461.610000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4)NC5CCCCCC5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4)NC5CCCCCC5)OC

>  <InChI Std. ID>
InChI=1S/C27H35N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-14-31(15-17-32)21-12-8-5-9-13-21/h5,8-9,12-13,18-20H,3-4,6-7,10-11,14-17H2,1-2H3,(H,28,29,30)

>  <InChI Key>
BDXRDQWELZTHAC-UHFFFAOYSA-N

