
 CHEMBL352629

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.2430   -0.4858   -1.5808 C   0  0  0  0  0
    3.4935    0.4257   -2.7695 C   0  0  0  0  0
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    0.5629    4.5859    6.8974 S   0  0  0  0  0
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    1.6344    5.8446    6.7817 N   0  0  0  0  0
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    2.8792    5.2331    8.6131 O   0  0  0  0  0
    3.5924    5.6037    9.7992 C   0  0  0  0  0
    2.5765    5.8023   10.9166 C   0  0  0  0  0
    3.2413    6.0745   12.1451 O   0  0  0  0  0
    2.3028    6.2445   13.2017 C   0  0  0  0  0
    2.9462   -1.4802   -1.9293 H   0  0  0  0  0
    2.4410   -0.1003   -0.9452 H   0  0  0  0  0
    4.1462   -0.5974   -0.9723 H   0  0  0  0  0
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    2.8990    2.1877   -0.6146 H   0  0  0  0  0
    2.2120    2.8515   -2.1147 H   0  0  0  0  0
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    7.6524    9.1937    0.5576 H   0  0  0  0  0
    9.4378   10.1552    1.1228 H   0  0  0  0  0
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   11.4495   11.7626    1.3958 H   0  0  0  0  0
   11.6228   11.6415   -0.3600 H   0  0  0  0  0
   12.9966   11.2521    0.6884 H   0  0  0  0  0
   11.4988    9.5593    2.8024 H   0  0  0  0  0
   12.9933    9.0333    2.0044 H   0  0  0  0  0
   11.5516    8.0052    1.9630 H   0  0  0  0  0
    1.2583    4.0107   -0.4585 H   0  0  0  0  0
    1.2665    5.6197    0.2122 H   0  0  0  0  0
    1.2017    2.1232    1.0687 H   0  0  0  0  0
    1.2381    1.2620    3.3466 H   0  0  0  0  0
    2.7370    5.0503    4.7457 H   0  0  0  0  0
    2.5151    5.9628    2.5251 H   0  0  0  0  0
    3.1427    0.7993    4.8891 H   0  0  0  0  0
    3.4021   -0.3176    7.0456 H   0  0  0  0  0
    2.5045    0.7207    9.1130 H   0  0  0  0  0
    1.3206    2.8603    8.9889 H   0  0  0  0  0
    1.3686    6.5460    6.0983 H   0  0  0  0  0
    4.2236    6.4894    9.6594 H   0  0  0  0  0
    4.2705    4.7802   10.0496 H   0  0  0  0  0
    1.9648    4.8966   11.0156 H   0  0  0  0  0
    1.9029    6.6293   10.6622 H   0  0  0  0  0
    2.8514    6.4673   14.1200 H   0  0  0  0  0
    1.7266    5.3258   13.3511 H   0  0  0  0  0
    1.6286    7.0786   12.9835 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL352629

>  <PubChem CID>
44381552

>  <Formula>
C33H39N5O7S

>  <Molecular Weight>
649.763000

>  <IUPAC Name>
2-methoxyethyl N-[2-[4-[[2-butyl-4-oxo-6-(propan-2-ylcarbamoylamino)quinazolin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCOC

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCOC

>  <InChI Std. ID>
InChI=1S/C33H39N5O7S/c1-5-6-11-30-36-28-17-16-25(35-32(40)34-22(2)3)20-27(28)31(39)38(30)21-23-12-14-24(15-13-23)26-9-7-8-10-29(26)46(42,43)37-33(41)45-19-18-44-4/h7-10,12-17,20,22H,5-6,11,18-19,21H2,1-4H3,(H,37,41)(H2,34,35,40)

>  <InChI Key>
CYPVJCOBKJNJHT-UHFFFAOYSA-N

