
 CHEMBL488690

 73 76  0  0  0  0  0  0  0  0999 V2000
    6.7670    2.8382   -4.9335 C   0  0  0  0  0
    6.3829    1.4313   -4.4735 C   0  0  0  0  0
    5.9228    1.2945   -3.0757 N   0  0  0  0  0
    4.6595    1.9936   -2.7928 C   0  0  0  0  0
    3.5050    1.5969   -3.7082 C   0  0  0  0  0
    6.9948    1.7075   -2.1448 C   0  0  0  0  0
    6.7674    1.3983   -0.6341 C   0  0  0  0  0
    7.9041    1.7162    0.2763 N   0  0  0  0  0
    9.0102    0.7722    0.0731 C   0  0  0  0  0
   10.2532    0.9564    0.9516 C   0  0  0  0  0
   11.2046    2.0154    0.3929 C   0  0  0  0  0
   10.6880    3.3764    0.4473 N   0  0  0  0  0
    9.4028    3.6428    1.0950 C   0  0  0  0  0
    8.2373    3.1533    0.2132 C   0  0  0  0  0
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   10.5480    5.4986   -0.5306 N   0  0  0  0  0
   10.9236    6.3874   -1.4546 C   0  0  0  0  0
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   12.1801    4.7225   -2.5304 C   0  0  0  0  0
   11.8617    3.8499   -1.5536 N   0  0  0  0  0
   12.9309    4.1789   -3.5913 N   0  0  0  0  0
   12.7588    4.3567   -4.9837 C   0  0  0  0  0
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   13.7620    4.3335   -7.2024 C   0  0  0  0  0
   13.8385    4.0720   -5.8311 C   0  0  0  0  0
   12.5163    5.2408   -9.4199 Cl  0  0  0  0  0
   12.1841    9.2204   -4.2692 O   0  0  0  0  0
   11.5929   10.4964   -4.4551 C   0  0  0  0  0
   10.2520    9.9531   -2.1776 O   0  0  0  0  0
    8.8775   10.0285   -1.8075 C   0  0  0  0  0
    7.0141    2.8246   -6.0017 H   0  0  0  0  0
    7.6516    3.2095   -4.4071 H   0  0  0  0  0
    5.9534    3.5527   -4.7924 H   0  0  0  0  0
    7.2528    0.7751   -4.6189 H   0  0  0  0  0
    5.6275    1.0261   -5.1556 H   0  0  0  0  0
    4.7900    3.0822   -2.8260 H   0  0  0  0  0
    4.3364    1.7442   -1.7768 H   0  0  0  0  0
    3.6442    1.9731   -4.7265 H   0  0  0  0  0
    2.5686    2.0206   -3.3304 H   0  0  0  0  0
    3.3873    0.5087   -3.7483 H   0  0  0  0  0
    7.1630    2.7825   -2.2629 H   0  0  0  0  0
    7.9141    1.1993   -2.4572 H   0  0  0  0  0
    6.5004    0.3397   -0.5167 H   0  0  0  0  0
    5.8990    1.9609   -0.2727 H   0  0  0  0  0
    9.3319    0.7467   -0.9719 H   0  0  0  0  0
    8.6223   -0.2281    0.3020 H   0  0  0  0  0
    9.9796    1.1462    1.9962 H   0  0  0  0  0
   10.7961    0.0032    0.9641 H   0  0  0  0  0
   12.1358    1.9851    0.9712 H   0  0  0  0  0
   11.4628    1.7080   -0.6268 H   0  0  0  0  0
    9.3596    3.1851    2.0906 H   0  0  0  0  0
    9.2737    4.7137    1.3006 H   0  0  0  0  0
    7.3453    3.7061    0.5346 H   0  0  0  0  0
    8.4431    3.4608   -0.8165 H   0  0  0  0  0
    9.7558    7.9005   -0.5401 H   0  0  0  0  0
   12.9454    6.8955   -4.1394 H   0  0  0  0  0
   13.1135    3.2036   -3.3631 H   0  0  0  0  0
   10.6953    5.0284   -4.9427 H   0  0  0  0  0
   10.5768    5.5179   -7.3431 H   0  0  0  0  0
   14.6235    4.1413   -7.8366 H   0  0  0  0  0
   14.7682    3.6892   -5.4158 H   0  0  0  0  0
   11.8268   11.1637   -3.6206 H   0  0  0  0  0
   10.5150   10.4196   -4.6314 H   0  0  0  0  0
   12.0360   10.9359   -5.3551 H   0  0  0  0  0
    8.7575    9.8940   -0.7290 H   0  0  0  0  0
    8.2674    9.3067   -2.3637 H   0  0  0  0  0
    8.5200   11.0320   -2.0589 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL488690

>  <PubChem CID>
44562236

>  <Formula>
C27H37ClN6O2

>  <Molecular Weight>
513.083000

>  <IUPAC Name>
N-(4-chlorophenyl)-2-[4-[2-(diethylamino)ethyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinazolin-4-amine

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN(CC)CCN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=CC=C(C=C4)Cl)OC)OC

>  <Isomeric SMILES>
CCN(CC)CCN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=CC=C(C=C4)Cl)OC)OC

>  <InChI Std. ID>
InChI=1S/C27H37ClN6O2/c1-5-32(6-2)14-15-33-12-7-13-34(17-16-33)27-30-23-19-25(36-4)24(35-3)18-22(23)26(31-27)29-21-10-8-20(28)9-11-21/h8-11,18-19H,5-7,12-17H2,1-4H3,(H,29,30,31)

>  <InChI Key>
ABSJDAAPHZEZFF-UHFFFAOYSA-N

