
 CHEMBL354080

 87 90  0  0  0  0  0  0  0  0999 V2000
    6.9374    6.6493    0.6824 C   0  0  0  0  0
    6.5130    5.4871   -0.1981 C   0  0  0  0  0
    5.0035    5.4830   -0.4597 C   0  0  0  0  0
    4.6773    4.4018   -1.4763 C   0  0  0  0  0
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    4.2749    3.7943   -3.6661 C   0  0  0  0  0
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    4.6413    1.5335   -4.4837 C   0  0  0  0  0
    4.2680    1.9353   -5.7664 C   0  0  0  0  0
    3.7382    3.2160   -5.9477 C   0  0  0  0  0
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    4.4350    1.0161   -6.8147 N   0  0  0  0  0
    4.4035    1.1725   -8.1593 C   0  0  0  0  0
    4.1651    0.2008   -8.8777 O   0  0  0  0  0
    4.6731    2.3616   -8.7471 N   0  0  0  0  0
    5.6680    3.3431   -8.3328 C   0  0  0  0  0
    6.9234    3.2627   -9.1805 C   0  0  0  0  0
    4.8737    2.0705   -2.0488 C   0  0  0  0  0
    5.1157    0.8944   -1.7893 O   0  0  0  0  0
    4.7333    3.0755   -1.0962 N   0  0  0  0  0
    4.3755    2.6534    0.2576 C   0  0  0  0  0
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    2.3522    3.5595    1.5062 C   0  0  0  0  0
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   -7.1005    5.1378   -4.0009 C   0  0  0  0  0
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    8.0178    6.6148    0.8571 H   0  0  0  0  0
    6.4345    6.6111    1.6533 H   0  0  0  0  0
    6.7030    7.6068    0.2068 H   0  0  0  0  0
    6.8193    4.5474    0.2763 H   0  0  0  0  0
    7.0567    5.5423   -1.1497 H   0  0  0  0  0
    4.6964    6.4521   -0.8715 H   0  0  0  0  0
    4.4471    5.3419    0.4683 H   0  0  0  0  0
    4.9740    0.5174   -4.2867 H   0  0  0  0  0
    3.3174    3.5188   -6.9022 H   0  0  0  0  0
    3.4316    5.1685   -5.0835 H   0  0  0  0  0
    4.5056    0.0392   -6.5555 H   0  0  0  0  0
    4.5301    2.2960   -9.7471 H   0  0  0  0  0
    5.9647    3.1992   -7.2935 H   0  0  0  0  0
    5.2081    4.3305   -8.4435 H   0  0  0  0  0
    7.3972    2.2811   -9.0824 H   0  0  0  0  0
    7.6407    4.0255   -8.8608 H   0  0  0  0  0
    6.6952    3.4270  -10.2380 H   0  0  0  0  0
    4.9182    3.2605    0.9882 H   0  0  0  0  0
    4.6631    1.6113    0.4375 H   0  0  0  0  0
    2.3278    1.5140   -1.2114 H   0  0  0  0  0
   -0.0751    1.8297   -0.9689 H   0  0  0  0  0
    0.6015    4.3206    2.4863 H   0  0  0  0  0
    3.0141    4.0633    2.2071 H   0  0  0  0  0
   -1.5711    1.0717    1.2666 H   0  0  0  0  0
   -3.9653    1.0978    1.8065 H   0  0  0  0  0
   -5.1988    3.2468    1.9218 H   0  0  0  0  0
   -4.0499    5.3546    1.4107 H   0  0  0  0  0
   -2.7765    7.7589    0.4755 H   0  0  0  0  0
   -3.6621    4.5257   -3.5138 H   0  0  0  0  0
   -4.5020    6.0695   -3.3726 H   0  0  0  0  0
   -5.8911    5.0717   -1.4829 H   0  0  0  0  0
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   -7.9150    4.8077   -4.6560 H   0  0  0  0  0
   -6.3663    5.6489   -4.6319 H   0  0  0  0  0
   -5.3806    2.1292   -3.7627 H   0  0  0  0  0
   -5.1338    3.4549   -4.9119 H   0  0  0  0  0
   -6.6473    2.5515   -4.9232 H   0  0  0  0  0
   -7.2022    2.3506   -1.9391 H   0  0  0  0  0
   -8.3821    2.8666   -3.1519 H   0  0  0  0  0
   -8.0639    3.8845   -1.7406 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL354080

>  <PubChem CID>
9852499

>  <Formula>
C34H41N5O6S

>  <Molecular Weight>
647.791000

>  <IUPAC Name>
3,3-dimethylbutyl N-[2-[4-[[6-(ethylcarbamoylamino)-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C34H41N5O6S/c1-6-10-30-37-28-18-17-25(36-32(41)35-7-2)21-27(28)31(40)39(30)22-23-13-15-24(16-14-23)26-11-8-9-12-29(26)46(43,44)38-33(42)45-20-19-34(3,4)5/h8-9,11-18,21H,6-7,10,19-20,22H2,1-5H3,(H,38,42)(H2,35,36,41)

>  <InChI Key>
CSBOXFGXQYPOCQ-UHFFFAOYSA-N

