
 CHEMBL74556

 93 96  0  0  0  0  0  0  0  0999 V2000
    2.1995    9.7055    0.4403 C   0  0  0  0  0
    2.0988    8.4590   -0.4189 C   0  0  0  0  0
    2.9323    7.2997    0.1355 C   0  0  0  0  0
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    3.6541    4.9070   -0.3947 C   0  0  0  0  0
    4.8596    4.9357   -0.8718 N   0  0  0  0  0
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    5.2091    2.6426   -0.1583 C   0  0  0  0  0
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    7.1930    1.4364   -0.8622 C   0  0  0  0  0
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    9.1655   -0.0075   -1.3598 C   0  0  0  0  0
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    3.9292    2.7205    0.5589 C   0  0  0  0  0
    3.6470    1.7902    1.3090 O   0  0  0  0  0
    3.1496    3.8661    0.3620 N   0  0  0  0  0
    1.8518    3.9154    1.0762 C   0  0  0  0  0
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    0.6116    1.8635    0.3086 C   0  0  0  0  0
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    1.2695    1.1172    1.2018 F   0  0  0  0  0
    1.6001   10.5108    0.0031 H   0  0  0  0  0
    3.2350   10.0522    0.5088 H   0  0  0  0  0
    1.8276    9.5155    1.4515 H   0  0  0  0  0
    2.4323    8.7005   -1.4357 H   0  0  0  0  0
    1.0468    8.1574   -0.4913 H   0  0  0  0  0
    2.6083    7.0527    1.1523 H   0  0  0  0  0
    3.9865    7.5945    0.2010 H   0  0  0  0  0
    3.0746    6.3785   -1.7988 H   0  0  0  0  0
    1.7433    5.7960   -0.8501 H   0  0  0  0  0
    5.5245    0.5420    0.1943 H   0  0  0  0  0
    8.6685    2.6836   -1.8587 H   0  0  0  0  0
    7.3280    4.7245   -1.7581 H   0  0  0  0  0
    7.3569   -0.6037   -0.6366 H   0  0  0  0  0
    7.7718   -2.3933   -1.1091 H   0  0  0  0  0
    9.0252   -3.3713   -1.8579 H   0  0  0  0  0
    8.0341   -2.2768   -2.8669 H   0  0  0  0  0
   11.4071   -0.6140   -2.2712 H   0  0  0  0  0
   11.2050   -3.3478   -0.9287 H   0  0  0  0  0
   11.6202   -1.8248   -0.1342 H   0  0  0  0  0
   12.6918   -2.4949   -1.3763 H   0  0  0  0  0
   10.6412   -3.2981   -3.4922 H   0  0  0  0  0
   12.0205   -2.2672   -3.8781 H   0  0  0  0  0
   10.3797   -1.7297   -4.2741 H   0  0  0  0  0
    1.5877    4.9553    1.2910 H   0  0  0  0  0
    1.9596    3.4285    2.0538 H   0  0  0  0  0
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    2.5323   -3.6972   -0.7584 H   0  0  0  0  0
    1.9760   -3.4416   -2.3952 H   0  0  0  0  0
    2.7493   -6.1562   -1.1766 H   0  0  0  0  0
    1.9480   -5.4576   -4.0505 H   0  0  0  0  0
    1.0849   -6.5361   -2.9375 H   0  0  0  0  0
    2.6686   -6.9976   -3.5497 H   0  0  0  0  0
    4.2587   -4.4362   -3.2125 H   0  0  0  0  0
    4.7393   -6.0410   -2.6367 H   0  0  0  0  0
    4.7108   -4.6768   -1.5138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2  3  1  0  0  0
  2 53  1  0  0  0
  2 54  1  0  0  0
  3  4  1  0  0  0
  3 55  1  0  0  0
  3 56  1  0  0  0
  4  5  1  0  0  0
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  5 23  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
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 48 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL74556

>  <PubChem CID>
44315078

>  <Formula>
C36H44FN5O6S

>  <Molecular Weight>
693.835000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C36H44FN5O6S/c1-7-8-13-33-39-31-17-16-27(38-35(44)41(6)24(4)5)21-29(31)34(43)42(33)22-26-15-14-25(20-30(26)37)28-11-9-10-12-32(28)49(46,47)40-36(45)48-19-18-23(2)3/h9-12,14-17,20-21,23-24H,7-8,13,18-19,22H2,1-6H3,(H,38,44)(H,40,45)

>  <InChI Key>
DDCUEFRQMQCTOM-UHFFFAOYSA-N

