
 CHEMBL2336756

 76 81  0  0  0  0  0  0  0  0999 V2000
    1.7945   -0.4733   -2.4178 C   0  0  0  0  0
    2.3462   -0.3571   -1.1105 O   0  0  0  0  0
    2.8778    0.8635   -0.7817 C   0  0  0  0  0
    3.8301    0.8920    0.2441 C   0  0  0  0  0
    4.4378    2.1081    0.5799 C   0  0  0  0  0
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    3.0876    3.2925   -0.9985 C   0  0  0  0  0
    2.4957    2.0615   -1.3805 C   0  0  0  0  0
    2.7432    4.5585   -1.4923 C   0  0  0  0  0
    3.4606    5.6586   -1.2231 N   0  0  0  0  0
    4.5210    5.5380   -0.4107 C   0  0  0  0  0
    4.7823    4.4041    0.2549 N   0  0  0  0  0
    5.3509    6.6405   -0.2035 N   0  0  0  0  0
    5.1294    7.7878   -1.1528 C   0  0  0  0  0
    5.5592    7.6240   -2.6732 C   0  0  0  0  0
    6.9323    6.9863   -3.1211 C   0  0  0  0  0
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    6.7823    6.2880    0.1821 C   0  0  0  0  0
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    0.2777    4.3566   -1.9698 C   0  0  0  0  0
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   -0.0996    4.0345   -0.6567 C   0  0  0  0  0
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   -3.9423    1.4524   -1.8658 O   0  0  0  0  0
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   -0.3873    4.6133   -4.2348 F   0  0  0  0  0
    4.1449   -0.3144    0.8173 O   0  0  0  0  0
    4.8908   -0.2799    2.0265 C   0  0  0  0  0
    1.6344   -1.5364   -2.6207 H   0  0  0  0  0
    2.4802   -0.0888   -3.1814 H   0  0  0  0  0
    0.8223    0.0267   -2.4750 H   0  0  0  0  0
    5.2301    2.1551    1.3208 H   0  0  0  0  0
    1.7389    2.0695   -2.1578 H   0  0  0  0  0
    5.6344    8.6728   -0.7405 H   0  0  0  0  0
    4.0683    8.0733   -1.1315 H   0  0  0  0  0
    4.7748    7.0156   -3.1450 H   0  0  0  0  0
    5.4842    8.6143   -3.1404 H   0  0  0  0  0
    6.8407    6.7182   -4.1808 H   0  0  0  0  0
    8.9832    7.5951   -3.7049 H   0  0  0  0  0
    8.0909    8.8493   -2.8106 H   0  0  0  0  0
    9.7232    6.5212   -1.7329 H   0  0  0  0  0
    9.2547    8.0145   -0.9038 H   0  0  0  0  0
    7.2608    7.5528   -0.9891 H   0  0  0  0  0
    6.9102    5.2698    0.5620 H   0  0  0  0  0
    7.0829    6.9586    0.9982 H   0  0  0  0  0
    8.8852    5.0702   -3.1274 H   0  0  0  0  0
    7.3963    4.4285   -3.7408 H   0  0  0  0  0
    6.2565    2.5571   -2.7315 H   0  0  0  0  0
    6.5206    0.5150   -1.3679 H   0  0  0  0  0
    8.3850    0.3300    0.2556 H   0  0  0  0  0
   10.0050    2.1940    0.4980 H   0  0  0  0  0
    9.7849    4.2192   -0.8930 H   0  0  0  0  0
    1.6028    5.7486   -2.5614 H   0  0  0  0  0
   -2.6912    3.6863   -3.5207 H   0  0  0  0  0
   -1.5954    3.2744    0.6542 H   0  0  0  0  0
    0.6058    4.1418    0.1657 H   0  0  0  0  0
   -3.2306    1.5690    0.8453 H   0  0  0  0  0
   -4.9871    1.8651    0.7925 H   0  0  0  0  0
   -3.8889    3.2118    1.1879 H   0  0  0  0  0
    4.9269   -1.2985    2.4248 H   0  0  0  0  0
    4.4063    0.3538    2.7770 H   0  0  0  0  0
    5.9208    0.0408    1.8422 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2336756

>  <PubChem CID>
71720750

>  <Formula>
C31H34FN5O4S

>  <Molecular Weight>
591.702000

>  <IUPAC Name>
2-(9-benzyl-4,9-diazabicyclo[4.2.1]nonan-4-yl)-N-(2-fluoro-4-methylsulfonylphenyl)-6,7-dimethoxyquinazolin-4-amine

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC4CCC(C3)N4CC5=CC=CC=C5)NC6=C(C=C(C=C6)S(=O)(=O)C)F)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC4CCC(C3)N4CC5=CC=CC=C5)NC6=C(C=C(C=C6)S(=O)(=O)C)F)OC

>  <InChI Std. ID>
InChI=1S/C31H34FN5O4S/c1-40-28-16-24-27(17-29(28)41-2)34-31(35-30(24)33-26-12-11-23(15-25(26)32)42(3,38)39)36-14-13-21-9-10-22(19-36)37(21)18-20-7-5-4-6-8-20/h4-8,11-12,15-17,21-22H,9-10,13-14,18-19H2,1-3H3,(H,33,34,35)

>  <InChI Key>
APOZVOAEAUGHRO-UHFFFAOYSA-N

