
 CHEMBL508170

 66 69  0  0  0  0  0  0  0  0999 V2000
    2.0184    1.8001   -0.7907 C   0  0  0  0  0
    2.9447    1.1865    0.1408 N   0  0  0  0  0
    3.1682   -0.2579    0.0373 C   0  0  0  0  0
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    4.9585    1.3882    1.3161 N   0  0  0  0  0
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    7.2042    4.2094    1.9891 C   0  0  0  0  0
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    2.8920    6.3378    0.1669 C   0  0  0  0  0
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    2.1536    8.4630   -1.0227 C   0  0  0  0  0
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    9.2395    4.2885    3.2818 O   0  0  0  0  0
    8.9388    5.5942    3.7702 C   0  0  0  0  0
    8.9074    1.4149    3.7518 O   0  0  0  0  0
    9.8006    2.0238    4.6719 C   0  0  0  0  0
    1.6387    2.7575   -0.4153 H   0  0  0  0  0
    1.1430    1.1560   -0.9334 H   0  0  0  0  0
    2.4851    1.9557   -1.7694 H   0  0  0  0  0
    4.2357   -0.5115    0.0320 H   0  0  0  0  0
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    1.3814   -0.7214    1.1348 H   0  0  0  0  0
    2.8292   -0.6348    2.1376 H   0  0  0  0  0
    4.0384   -2.7486   -0.3744 H   0  0  0  0  0
    4.1025   -5.1889   -0.2438 H   0  0  0  0  0
    2.6708   -6.4064    1.3727 H   0  0  0  0  0
    1.1536   -5.1414    2.8742 H   0  0  0  0  0
    1.0647   -2.6794    2.7617 H   0  0  0  0  0
    6.8793    0.4530    2.7106 H   0  0  0  0  0
    7.3200    5.2544    1.7172 H   0  0  0  0  0
    5.2679    5.9591    1.0936 H   0  0  0  0  0
    3.8238    5.1192   -1.3634 H   0  0  0  0  0
    3.2047    6.9914    0.9924 H   0  0  0  0  0
    2.4488    5.4556    0.6463 H   0  0  0  0  0
    1.5049    6.4400   -1.5111 H   0  0  0  0  0
    0.9031    7.0805    0.0088 H   0  0  0  0  0
    1.2291    9.0431   -1.1395 H   0  0  0  0  0
    2.7000    8.9436   -0.2015 H   0  0  0  0  0
    2.2547    8.6796   -3.1582 H   0  0  0  0  0
    3.4792    9.5679   -2.2832 H   0  0  0  0  0
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    5.0487    7.8705   -0.7879 H   0  0  0  0  0
    8.9514    6.3201    2.9516 H   0  0  0  0  0
    9.7240    5.8738    4.4794 H   0  0  0  0  0
    7.9820    5.6256    4.3042 H   0  0  0  0  0
    9.2789    2.7125    5.3445 H   0  0  0  0  0
   10.6317    2.5097    4.1528 H   0  0  0  0  0
   10.2290    1.2274    5.2889 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
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 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL508170

>  <PubChem CID>
44561293

>  <Formula>
C26H34N4O2

>  <Molecular Weight>
434.584000

>  <IUPAC Name>
4-N-cycloheptyl-6,7-dimethoxy-2-N-methyl-2-N-(2-phenylethyl)quinazoline-2,4-diamine

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CCC1=CC=CC=C1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCCCCC4)OC)OC

>  <Isomeric SMILES>
CN(CCC1=CC=CC=C1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCCCCC4)OC)OC

>  <InChI Std. ID>
InChI=1S/C26H34N4O2/c1-30(16-15-19-11-7-6-8-12-19)26-28-22-18-24(32-3)23(31-2)17-21(22)25(29-26)27-20-13-9-4-5-10-14-20/h6-8,11-12,17-18,20H,4-5,9-10,13-16H2,1-3H3,(H,27,28,29)

>  <InChI Key>
BDRBSUWFRFWYHA-UHFFFAOYSA-N

