
 CHEMBL169221

 81 84  0  0  0  0  0  0  0  0999 V2000
    4.7422    8.5289    2.5851 C   0  0  0  0  0
    5.5191    7.3667    1.9862 C   0  0  0  0  0
    5.4987    6.1459    2.9078 C   0  0  0  0  0
    6.1676    4.9308    2.2670 C   0  0  0  0  0
    7.5715    5.1534    2.0680 O   0  0  0  0  0
    8.3690    4.7931    3.0979 C   0  0  0  0  0
    7.9766    4.4012    4.1832 O   0  0  0  0  0
    9.7267    4.9657    2.8919 N   0  0  0  0  0
   10.5288    5.2732    1.4765 S   0  0  0  0  0
   11.9171    5.0439    1.8360 O   0  0  0  0  0
    9.8847    4.5370    0.4142 O   0  0  0  0  0
   10.3542    7.0213    1.1615 C   0  0  0  0  0
    9.6840    7.7917    2.1378 C   0  0  0  0  0
    9.4336    9.1464    1.9412 C   0  0  0  0  0
    9.8854    9.7603    0.7876 C   0  0  0  0  0
   10.5852    9.0158   -0.1655 C   0  0  0  0  0
   10.8278    7.6234   -0.0326 C   0  0  0  0  0
   11.5167    6.9480   -1.1720 C   0  0  0  0  0
   11.1429    7.2454   -2.4982 C   0  0  0  0  0
   11.7734    6.6569   -3.6021 C   0  0  0  0  0
   12.7915    5.7126   -3.4312 C   0  0  0  0  0
   13.1957    5.4277   -2.1243 C   0  0  0  0  0
   12.5891    6.0588   -1.0232 C   0  0  0  0  0
   13.3367    5.0166   -4.6650 C   0  0  0  0  0
   14.5461    4.2177   -4.4722 N   0  0  0  0  0
   14.5167    2.8820   -4.1188 C   0  0  0  0  0
   15.5798    2.1456   -4.0324 N   0  0  0  0  0
   16.8279    2.7216   -4.2635 C   0  0  0  0  0
   16.9839    4.0645   -4.5728 C   0  0  0  0  0
   15.7579    4.8687   -4.7130 C   0  0  0  0  0
   15.8602    6.0486   -5.0439 O   0  0  0  0  0
   18.2588    4.6292   -4.7412 C   0  0  0  0  0
   19.4030    3.8362   -4.5891 C   0  0  0  0  0
   19.2420    2.4766   -4.3137 C   0  0  0  0  0
   17.9655    1.9268   -4.1507 C   0  0  0  0  0
   20.6607    4.4681   -4.7046 N   0  0  0  0  0
   21.9000    3.9067   -4.4714 C   0  0  0  0  0
   22.1243    2.7487   -4.1457 O   0  0  0  0  0
   22.9099    4.8332   -4.6223 N   0  0  0  0  0
   24.3008    4.4983   -4.3831 C   0  0  0  0  0
   24.8349    5.2247   -3.1622 C   0  0  0  0  0
   13.1982    2.1902   -3.8040 C   0  0  0  0  0
   12.6525    1.4472   -5.0199 C   0  0  0  0  0
   11.3870    0.6813   -4.6661 C   0  0  0  0  0
    4.7613    9.3874    1.9064 H   0  0  0  0  0
    5.1742    8.8405    3.5412 H   0  0  0  0  0
    3.6956    8.2546    2.7538 H   0  0  0  0  0
    6.5511    7.6812    1.8007 H   0  0  0  0  0
    5.0796    7.1076    1.0159 H   0  0  0  0  0
    4.4609    5.8886    3.1506 H   0  0  0  0  0
    6.0037    6.4011    3.8471 H   0  0  0  0  0
    5.7274    4.7297    1.2847 H   0  0  0  0  0
    5.9961    4.0331    2.8733 H   0  0  0  0  0
   10.3397    4.6844    3.6489 H   0  0  0  0  0
    9.3305    7.3575    3.0672 H   0  0  0  0  0
    8.8882    9.7167    2.6893 H   0  0  0  0  0
    9.7000   10.8187    0.6219 H   0  0  0  0  0
   10.9461    9.5497   -1.0451 H   0  0  0  0  0
   10.3412    7.9548   -2.6974 H   0  0  0  0  0
   11.4483    6.9391   -4.6024 H   0  0  0  0  0
   13.9879    4.7094   -1.9246 H   0  0  0  0  0
   13.0002    5.8347   -0.0438 H   0  0  0  0  0
   13.5335    5.7762   -5.4314 H   0  0  0  0  0
   12.5471    4.3763   -5.0699 H   0  0  0  0  0
   18.3416    5.6890   -4.9699 H   0  0  0  0  0
   20.0908    1.8083   -4.2049 H   0  0  0  0  0
   17.8617    0.8701   -3.9173 H   0  0  0  0  0
   20.6497    5.4605   -4.8796 H   0  0  0  0  0
   22.7026    5.7313   -5.0283 H   0  0  0  0  0
   24.8628    4.7953   -5.2739 H   0  0  0  0  0
   24.4224    3.4183   -4.2522 H   0  0  0  0  0
   24.7634    6.3099   -3.2904 H   0  0  0  0  0
   25.8855    4.9681   -2.9939 H   0  0  0  0  0
   24.2675    4.9564   -2.2648 H   0  0  0  0  0
   12.4556    2.8928   -3.4198 H   0  0  0  0  0
   13.3875    1.4751   -2.9932 H   0  0  0  0  0
   13.4040    0.7452   -5.4005 H   0  0  0  0  0
   12.4401    2.1495   -5.8334 H   0  0  0  0  0
   11.5859   -0.0652   -3.8899 H   0  0  0  0  0
   10.9977    0.1597   -5.5456 H   0  0  0  0  0
   10.6088    1.3578   -4.2983 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 54  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 14 15  2  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 16 17  2  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 20 21  2  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  2  0  0  0
 26 42  1  0  0  0
 27 28  1  0  0  0
 28 35  1  0  0  0
 28 29  2  0  0  0
 29 32  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 36 37  1  0  0  0
 36 68  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39 69  1  0  0  0
 40 41  1  0  0  0
 40 70  1  0  0  0
 40 71  1  0  0  0
 41 72  1  0  0  0
 41 73  1  0  0  0
 41 74  1  0  0  0
 42 43  1  0  0  0
 42 75  1  0  0  0
 42 76  1  0  0  0
 43 44  1  0  0  0
 43 77  1  0  0  0
 43 78  1  0  0  0
 44 79  1  0  0  0
 44 80  1  0  0  0
 44 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL169221

>  <PubChem CID>
44210586

>  <Formula>
C32H37N5O6S

>  <Molecular Weight>
619.737000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CN3C(=NC4=C(C3=O)C=C(C=C4)NC(=O)NCC)CCC

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=CC=CC=C1C2=CC=C(C=C2)CN3C(=NC4=C(C3=O)C=C(C=C4)NC(=O)NCC)CCC

>  <InChI Std. ID>
InChI=1S/C32H37N5O6S/c1-4-7-19-43-32(40)36-44(41,42)28-12-9-8-11-25(28)23-15-13-22(14-16-23)21-37-29(10-5-2)35-27-18-17-24(20-26(27)30(37)38)34-31(39)33-6-3/h8-9,11-18,20H,4-7,10,19,21H2,1-3H3,(H,36,40)(H2,33,34,39)

>  <InChI Key>
BRAZUXALZLWNTL-UHFFFAOYSA-N

