
 CHEMBL350554

 86 90  0  0  0  0  0  0  0  0999 V2000
    1.9424    2.4133   -3.3334 C   0  0  0  0  0
    3.2980    2.4582   -2.6502 C   0  0  0  0  0
    3.3331    1.5852   -1.3941 C   0  0  0  0  0
    4.7611    1.5172   -0.8803 C   0  0  0  0  0
    5.4880    0.5450   -1.3334 N   0  0  0  0  0
    6.8176    0.4608   -0.9276 C   0  0  0  0  0
    7.4566    1.4927   -0.2624 C   0  0  0  0  0
    8.8126    1.4044    0.0947 C   0  0  0  0  0
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    8.8700   -0.8165   -0.7825 C   0  0  0  0  0
    7.5301   -0.7025   -1.1777 C   0  0  0  0  0
   10.9582    0.1717    0.1751 N   0  0  0  0  0
   11.5267    1.2436    0.9866 C   0  0  0  0  0
   11.8924   -0.7431   -0.3403 C   0  0  0  0  0
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   11.4258   -1.4801   -1.3815 O   0  0  0  0  0
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    5.2525    2.5105   -0.0561 N   0  0  0  0  0
    4.3805    3.3250    0.8008 C   0  0  0  0  0
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    1.1340   -1.6970    3.6785 S   0  0  0  0  0
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    2.0422   -4.3194    3.1820 C   0  0  0  0  0
    1.5876   -5.4556    3.0971 O   0  0  0  0  0
    3.4634   -4.0804    2.7810 C   0  0  0  0  0
    4.0875   -5.1095    2.0495 C   0  0  0  0  0
    5.4156   -5.0015    1.6249 C   0  0  0  0  0
    6.1471   -3.8558    1.9153 C   0  0  0  0  0
    5.5562   -2.8354    2.6485 C   0  0  0  0  0
    4.2333   -2.9589    3.0923 C   0  0  0  0  0
    1.1578    2.7969   -2.6745 H   0  0  0  0  0
    1.6829    1.3892   -3.6215 H   0  0  0  0  0
    1.9560    3.0252   -4.2410 H   0  0  0  0  0
    3.5465    3.4956   -2.3956 H   0  0  0  0  0
    4.0634    2.1216   -3.3607 H   0  0  0  0  0
    3.0086    0.5664   -1.6386 H   0  0  0  0  0
    2.6388    1.9606   -0.6410 H   0  0  0  0  0
    9.2513    2.2618    0.5971 H   0  0  0  0  0
    9.3281   -1.7860   -0.9473 H   0  0  0  0  0
    7.0352   -1.5400   -1.6636 H   0  0  0  0  0
   10.9251    1.3955    1.8873 H   0  0  0  0  0
   11.5629    2.1590    0.3853 H   0  0  0  0  0
   12.5493    1.0273    1.3081 H   0  0  0  0  0
   12.0115   -3.0746   -2.5134 H   0  0  0  0  0
   13.3659   -2.2184   -1.7828 H   0  0  0  0  0
   11.4897   -1.1501   -3.9759 H   0  0  0  0  0
   13.8734    0.2236   -2.6492 H   0  0  0  0  0
   12.1788    0.7474   -2.6321 H   0  0  0  0  0
   13.0890    0.7872   -4.1365 H   0  0  0  0  0
   14.4476   -1.9423   -4.1364 H   0  0  0  0  0
   13.4787   -1.2617   -5.4558 H   0  0  0  0  0
   13.0873   -2.8612   -4.8096 H   0  0  0  0  0
    3.5128    3.6666    0.2295 H   0  0  0  0  0
    4.9024    4.2260    1.1438 H   0  0  0  0  0
    5.9696    2.0734    2.6682 H   0  0  0  0  0
    5.3198    0.5736    4.4409 H   0  0  0  0  0
    1.1591    1.3968    3.6399 H   0  0  0  0  0
    1.8156    2.8108    1.7560 H   0  0  0  0  0
    4.2015    0.9032    6.6419 H   0  0  0  0  0
    3.9935   -0.7018    8.4735 H   0  0  0  0  0
    2.4851   -2.6594    8.2601 H   0  0  0  0  0
    1.1866   -2.9849    6.2098 H   0  0  0  0  0
    0.2553   -3.7305    3.8995 H   0  0  0  0  0
    3.5385   -6.0174    1.8022 H   0  0  0  0  0
    5.8732   -5.8122    1.0634 H   0  0  0  0  0
    7.1745   -3.7581    1.5757 H   0  0  0  0  0
    6.1194   -1.9334    2.8785 H   0  0  0  0  0
    3.8555   -2.1435    3.6818 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  1  0  0  0
  2 52  1  0  0  0
  2 53  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
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  4 23  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 12  1  0  0  0
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 21 22  2  0  0  0
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 48 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL350554

>  <PubChem CID>
44379268

>  <Formula>
C37H38N4O6S

>  <Molecular Weight>
666.793000

>  <IUPAC Name>
2-methylpropyl N-[3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]-N-methylcarbamate

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=NC2=C(C=C(C=C2)N(C)C(=O)OCC(C)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
CCCC1=NC2=C(C=C(C=C2)N(C)C(=O)OCC(C)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C37H38N4O6S/c1-5-11-34-38-32-21-20-29(40(4)37(44)47-24-25(2)3)22-31(32)36(43)41(34)23-26-16-18-27(19-17-26)30-14-9-10-15-33(30)48(45,46)39-35(42)28-12-7-6-8-13-28/h6-10,12-22,25H,5,11,23-24H2,1-4H3,(H,39,42)

>  <InChI Key>
ABDGWYREVLSZCO-UHFFFAOYSA-N

