
 CHEMBL488857

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.6006    0.6880    2.0550 C   0  0  0  0  0
    2.2721    0.6871    0.7470 N   0  0  0  0  0
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    4.2519    9.6644   -2.6196 C   0  0  0  0  0
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    3.9969    9.3505   -3.9629 C   0  0  0  0  0
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    9.0836   10.1130   -4.0194 C   0  0  0  0  0
    9.3556    6.1812   -5.2779 O   0  0  0  0  0
   10.6709    6.2422   -4.7296 C   0  0  0  0  0
    2.3198    0.8620    2.8636 H   0  0  0  0  0
    1.1477   -0.2890    2.2604 H   0  0  0  0  0
    0.8166    1.4507    2.1147 H   0  0  0  0  0
    0.5102    1.0615   -0.3962 H   0  0  0  0  0
    0.7776   -0.6070    0.0554 H   0  0  0  0  0
    2.6695   -0.8006   -1.5598 H   0  0  0  0  0
    2.3450    0.8334   -2.1239 H   0  0  0  0  0
    0.0631    0.2287   -2.8148 H   0  0  0  0  0
    0.2924   -1.4220   -2.2035 H   0  0  0  0  0
    1.9072   -0.1765   -4.1861 H   0  0  0  0  0
    3.3460    2.3066    1.5325 H   0  0  0  0  0
    1.3197    3.3468    0.5977 H   0  0  0  0  0
    1.7864    2.8562   -1.0336 H   0  0  0  0  0
    2.4011    5.1468   -0.6784 H   0  0  0  0  0
    3.3363    4.7651    0.7816 H   0  0  0  0  0
    5.9314    2.8129   -1.1088 H   0  0  0  0  0
    5.4936    3.3905    0.5027 H   0  0  0  0  0
    4.1203    1.3015   -1.2239 H   0  0  0  0  0
    4.9488    1.0262    0.2962 H   0  0  0  0  0
    7.8251    4.5347   -4.0430 H   0  0  0  0  0
    6.8880    9.2650   -2.9946 H   0  0  0  0  0
    3.7872    8.5169   -1.0537 H   0  0  0  0  0
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    9.2925   10.0176   -2.9482 H   0  0  0  0  0
    8.1689   10.6894   -4.1928 H   0  0  0  0  0
   11.0533    5.2217   -4.6482 H   0  0  0  0  0
   10.7264    6.7185   -3.7435 H   0  0  0  0  0
   11.3084    6.7959   -5.4256 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL488857

>  <PubChem CID>
44562191

>  <Formula>
C25H32ClN5O3

>  <Molecular Weight>
486.013000

>  <IUPAC Name>
3-[[1-[4-(4-chloroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-methylamino]propan-1-ol

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(CCCO)C1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=CC=C(C=C4)Cl)OC)OC

>  <Isomeric SMILES>
CN(CCCO)C1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=CC=C(C=C4)Cl)OC)OC

>  <InChI Std. ID>
InChI=1S/C25H32ClN5O3/c1-30(11-4-14-32)19-9-12-31(13-10-19)25-28-21-16-23(34-3)22(33-2)15-20(21)24(29-25)27-18-7-5-17(26)6-8-18/h5-8,15-16,19,32H,4,9-14H2,1-3H3,(H,27,28,29)

>  <InChI Key>
COCWQKFCDRXFCL-UHFFFAOYSA-N

