
 CHEMBL166428

 80 83  0  0  0  0  0  0  0  0999 V2000
    5.3279    8.0244   -0.4941 C   0  0  0  0  0
    5.6017    6.6018   -0.9539 C   0  0  0  0  0
    4.3226    5.9122   -1.4240 C   0  0  0  0  0
    4.6144    4.4861   -1.8652 C   0  0  0  0  0
    4.8949    4.3296   -3.1216 N   0  0  0  0  0
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    5.6421    1.5926   -5.4866 C   0  0  0  0  0
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    6.2576    8.5055   -0.1746 H   0  0  0  0  0
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    4.8971    8.6225   -1.3036 H   0  0  0  0  0
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    6.3332    6.6206   -1.7708 H   0  0  0  0  0
    3.9050    6.4580   -2.2799 H   0  0  0  0  0
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    5.3351    3.7238   -5.6320 H   0  0  0  0  0
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    4.1827   -1.0409   -6.4143 H   0  0  0  0  0
    5.3806   -2.3020   -6.7441 H   0  0  0  0  0
    7.9238   -0.4681   -6.0263 H   0  0  0  0  0
    7.6859   -2.1787   -5.6276 H   0  0  0  0  0
    7.9811   -1.0009   -4.3404 H   0  0  0  0  0
    4.5492    4.5782    0.8323 H   0  0  0  0  0
    4.6742    2.8545    1.0899 H   0  0  0  0  0
    2.5813    1.4585   -0.1288 H   0  0  0  0  0
    0.1447    1.3469   -0.0854 H   0  0  0  0  0
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    2.4262    5.4805    1.4398 H   0  0  0  0  0
   -1.6993    1.9127    2.2814 H   0  0  0  0  0
   -4.1570    1.7914    2.3189 H   0  0  0  0  0
   -5.5008    3.1291    0.7202 H   0  0  0  0  0
   -4.3810    4.5751   -0.9250 H   0  0  0  0  0
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   -0.9777    2.8342   -3.2773 H   0  0  0  0  0
   -1.6072    2.5143   -4.8707 H   0  0  0  0  0
   -3.7175    1.5903   -3.8734 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL166428

>  <PubChem CID>
44379185

>  <Formula>
C33H37N3O6S

>  <Molecular Weight>
603.734000

>  <IUPAC Name>
6-oxo-6-[[2-[4-[(4-oxo-6-propan-2-yl-2-propylquinazolin-3-yl)methyl]phenyl]phenyl]sulfonylamino]hexanoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C33H37N3O6S/c1-4-9-30-34-28-19-18-25(22(2)3)20-27(28)33(40)36(30)21-23-14-16-24(17-15-23)26-10-5-6-11-29(26)43(41,42)35-31(37)12-7-8-13-32(38)39/h5-6,10-11,14-20,22H,4,7-9,12-13,21H2,1-3H3,(H,35,37)(H,38,39)

>  <InChI Key>
ABSJDIWFRVISBD-UHFFFAOYSA-N

