
 CHEMBL352503

 85 88  0  0  0  0  0  0  0  0999 V2000
    5.2282   11.3134   -6.1328 C   0  0  0  0  0
    4.8536   11.6160   -4.6914 C   0  0  0  0  0
    4.6373   10.3357   -3.8863 C   0  0  0  0  0
    4.2864   10.6556   -2.4357 C   0  0  0  0  0
    4.1338    9.4066   -1.6082 C   0  0  0  0  0
    3.0009    8.9737   -1.3646 O   0  0  0  0  0
    5.1843    8.7008   -1.1137 N   0  0  0  0  0
    6.5842    8.8210   -1.1461 C   0  0  0  0  0
    7.2900    7.8348   -0.4463 C   0  0  0  0  0
    8.6883    7.8546   -0.4116 C   0  0  0  0  0
    9.4148    8.8191   -1.0905 C   0  0  0  0  0
    8.7191    9.8071   -1.7762 C   0  0  0  0  0
    7.3162    9.8179   -1.7906 C   0  0  0  0  0
   10.8102    8.8193   -1.1103 N   0  0  0  0  0
   11.4340    8.0682   -0.2572 C   0  0  0  0  0
   10.7884    7.2329    0.6285 N   0  0  0  0  0
    9.4369    6.9369    0.4557 C   0  0  0  0  0
    8.8490    6.0210    1.0271 O   0  0  0  0  0
   11.3122    6.9272    1.9591 C   0  0  0  0  0
   10.8947    8.0393    2.9142 C   0  0  0  0  0
    9.6427    7.9987    3.5470 C   0  0  0  0  0
    9.1684    9.0932    4.2784 C   0  0  0  0  0
    9.9359   10.2575    4.4112 C   0  0  0  0  0
   11.2024   10.2793    3.8037 C   0  0  0  0  0
   11.6726    9.1926    3.0568 C   0  0  0  0  0
    9.4673   11.3976    5.2224 C   0  0  0  0  0
    9.2450   11.1790    6.5983 C   0  0  0  0  0
    8.9302   12.2252    7.4681 C   0  0  0  0  0
    8.8604   13.5268    6.9896 C   0  0  0  0  0
    9.0522   13.7756    5.6323 C   0  0  0  0  0
    9.3071   12.7150    4.7431 C   0  0  0  0  0
    9.3363   13.0544    2.9909 S   0  0  0  0  0
   10.7125   13.3372    2.6492 O   0  0  0  0  0
    8.5659   12.0448    2.2960 O   0  0  0  0  0
    8.5385   14.4905    2.7931 N   0  0  0  0  0
    7.2169   14.7758    3.0937 C   0  0  0  0  0
    6.7928   15.9094    2.9244 O   0  0  0  0  0
    6.5161   13.7634    3.6554 O   0  0  0  0  0
    5.2191   14.1017    4.1736 C   0  0  0  0  0
    5.3680   14.5984    5.6101 C   0  0  0  0  0
    4.0283   14.9638    6.2403 C   0  0  0  0  0
    4.2082   15.4521    7.6701 C   0  0  0  0  0
   12.9518    8.0408   -0.3681 C   0  0  0  0  0
   13.3390    7.0738   -1.4923 C   0  0  0  0  0
   14.8152    7.1575   -1.8405 C   0  0  0  0  0
    5.3606   12.2445   -6.6926 H   0  0  0  0  0
    4.4471   10.7271   -6.6267 H   0  0  0  0  0
    6.1657   10.7505   -6.1837 H   0  0  0  0  0
    3.9402   12.2218   -4.6756 H   0  0  0  0  0
    5.6488   12.2157   -4.2331 H   0  0  0  0  0
    5.5293    9.7032   -3.9475 H   0  0  0  0  0
    3.8254    9.7489   -4.3340 H   0  0  0  0  0
    3.3232   11.1822   -2.4094 H   0  0  0  0  0
    4.9911   11.3391   -1.9560 H   0  0  0  0  0
    4.8292    7.9044   -0.5933 H   0  0  0  0  0
    6.7653    7.0590    0.1076 H   0  0  0  0  0
    9.2732   10.5882   -2.2911 H   0  0  0  0  0
    6.8590   10.6348   -2.3271 H   0  0  0  0  0
   12.3989    6.8255    1.9607 H   0  0  0  0  0
   10.9136    5.9695    2.3155 H   0  0  0  0  0
    9.0009    7.1258    3.4392 H   0  0  0  0  0
    8.1792    9.0324    4.7287 H   0  0  0  0  0
   11.8392   11.1579    3.8962 H   0  0  0  0  0
   12.6391    9.2758    2.5661 H   0  0  0  0  0
    9.3432   10.1748    7.0101 H   0  0  0  0  0
    8.7670   12.0214    8.5236 H   0  0  0  0  0
    8.6442   14.3466    7.6706 H   0  0  0  0  0
    8.9894   14.8033    5.2860 H   0  0  0  0  0
    9.1060   15.2443    2.4229 H   0  0  0  0  0
    4.6172   13.1869    4.1522 H   0  0  0  0  0
    4.7131   14.8364    3.5365 H   0  0  0  0  0
    6.0403   15.4649    5.6340 H   0  0  0  0  0
    5.8610   13.8210    6.2065 H   0  0  0  0  0
    3.3645   14.0918    6.2383 H   0  0  0  0  0
    3.5396   15.7480    5.6508 H   0  0  0  0  0
    4.6736   14.6811    8.2928 H   0  0  0  0  0
    3.2390   15.7053    8.1108 H   0  0  0  0  0
    4.8400   16.3458    7.7030 H   0  0  0  0  0
   13.4468    7.7502    0.5577 H   0  0  0  0  0
   13.2938    9.0547   -0.6084 H   0  0  0  0  0
   12.7553    7.2924   -2.3955 H   0  0  0  0  0
   13.0873    6.0465   -1.2025 H   0  0  0  0  0
   15.0873    8.1706   -2.1539 H   0  0  0  0  0
   15.0463    6.4771   -2.6669 H   0  0  0  0  0
   15.4384    6.8793   -0.9856 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 56  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
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 15 43  1  0  0  0
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 16 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 35 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL352503

>  <PubChem CID>
44381427

>  <Formula>
C34H40N4O6S

>  <Molecular Weight>
632.776000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC(=O)NC1=CC2=C(C=C1)N=C(N(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCCC)CCC

>  <Isomeric SMILES>
CCCCC(=O)NC1=CC2=C(C=C1)N=C(N(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCCC)CCC

>  <InChI Std. ID>
InChI=1S/C34H40N4O6S/c1-4-7-14-32(39)35-26-19-20-29-28(22-26)33(40)38(31(36-29)11-6-3)23-24-15-17-25(18-16-24)27-12-9-10-13-30(27)45(42,43)37-34(41)44-21-8-5-2/h9-10,12-13,15-20,22H,4-8,11,14,21,23H2,1-3H3,(H,35,39)(H,37,41)

>  <InChI Key>
ANLRWKBJZGWBER-UHFFFAOYSA-N

