
 CHEMBL74476

 90 93  0  0  0  0  0  0  0  0999 V2000
    4.2283    1.5794   -3.6520 C   0  0  0  0  0
    4.3719    1.9057   -2.1737 C   0  0  0  0  0
    3.0168    2.0109   -1.4558 C   0  0  0  0  0
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    5.1148    3.5510    0.4164 N   0  0  0  0  0
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    9.8949    7.9107    1.3820 O   0  0  0  0  0
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    3.1195    6.9989   -0.1849 O   0  0  0  0  0
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    3.7388    0.6130   -3.7987 H   0  0  0  0  0
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    2.4527    1.0850   -1.6234 H   0  0  0  0  0
    2.4356    2.8267   -1.9024 H   0  0  0  0  0
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    7.3999    9.1961    0.0356 H   0  0  0  0  0
    8.3611   10.1824   -1.3690 H   0  0  0  0  0
   10.0643   10.3651   -1.7678 H   0  0  0  0  0
    9.2199   11.6289   -0.8253 H   0  0  0  0  0
   11.1012    9.8816    1.8313 H   0  0  0  0  0
   12.2555   10.1587   -0.9900 H   0  0  0  0  0
   12.1594    8.6577   -0.0625 H   0  0  0  0  0
   13.1706    9.9911    0.5149 H   0  0  0  0  0
   11.2376   12.3394    0.0293 H   0  0  0  0  0
   12.0748   12.0680    1.5613 H   0  0  0  0  0
   10.3108   12.2266    1.5368 H   0  0  0  0  0
    1.1360    3.8891    0.4114 H   0  0  0  0  0
    1.1684    5.6225    0.1958 H   0  0  0  0  0
    2.3144    7.0285    2.1766 H   0  0  0  0  0
    2.2757    7.3539    4.5602 H   0  0  0  0  0
    0.4374    3.4891    5.0793 H   0  0  0  0  0
    0.6539    3.0834    2.6817 H   0  0  0  0  0
    0.4257    7.7191    6.0347 H   0  0  0  0  0
    0.4509    8.6249    8.2941 H   0  0  0  0  0
    1.3431    7.2708   10.1768 H   0  0  0  0  0
    2.1405    5.0032    9.7631 H   0  0  0  0  0
    0.7079    1.7471    6.9998 H   0  0  0  0  0
   -0.2101    3.9444   11.6729 H   0  0  0  0  0
   -0.7844    2.3105   11.3388 H   0  0  0  0  0
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   -2.5317    4.8271   12.3788 H   0  0  0  0  0
   -3.0638    3.1513   12.2239 H   0  0  0  0  0
   -4.2656    5.5316   10.7116 H   0  0  0  0  0
   -4.9903    4.6960   12.0967 H   0  0  0  0  0
   -4.7936    3.8448   10.5562 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
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  8 21  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL74476

>  <PubChem CID>
9895984

>  <Formula>
C35H43N5O6S

>  <Molecular Weight>
661.818000

>  <IUPAC Name>
butyl N-[2-[4-[[2-butyl-6-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxoquinazolin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C35H43N5O6S/c1-6-8-14-32-37-30-20-19-27(36-34(42)39(5)24(3)4)22-29(30)33(41)40(32)23-25-15-17-26(18-16-25)28-12-10-11-13-31(28)47(44,45)38-35(43)46-21-9-7-2/h10-13,15-20,22,24H,6-9,14,21,23H2,1-5H3,(H,36,42)(H,38,43)

>  <InChI Key>
AEJPLKVXLXBIJD-UHFFFAOYSA-N

