
 CHEMBL167662

 78 82  0  0  0  0  0  0  0  0999 V2000
    2.5893    7.7950   -3.9564 C   0  0  0  0  0
    2.3740    6.2907   -3.9007 C   0  0  0  0  0
    3.3046    5.6322   -2.8846 C   0  0  0  0  0
    3.1217    4.1137   -2.8573 C   0  0  0  0  0
    4.0148    3.5029   -1.7890 C   0  0  0  0  0
    5.2068    3.1704   -2.1749 N   0  0  0  0  0
    6.0979    2.6367   -1.2440 C   0  0  0  0  0
    5.7768    2.5084    0.0985 C   0  0  0  0  0
    6.6918    1.9667    1.0134 C   0  0  0  0  0
    7.9583    1.5366    0.5843 C   0  0  0  0  0
    8.2851    1.6912   -0.7704 C   0  0  0  0  0
    7.3608    2.2302   -1.6726 C   0  0  0  0  0
    8.9320    0.9577    1.5976 C   0  0  0  0  0
    9.7743   -0.2012    1.0533 C   0  0  0  0  0
    9.8355    2.0575    2.1583 C   0  0  0  0  0
    4.4409    2.9595    0.5214 C   0  0  0  0  0
    4.1625    2.9414    1.7196 O   0  0  0  0  0
    3.5725    3.3933   -0.4841 N   0  0  0  0  0
    2.2098    3.7392   -0.0606 C   0  0  0  0  0
    1.2422    2.5714   -0.1380 C   0  0  0  0  0
    1.3921    1.4691    0.7117 C   0  0  0  0  0
    0.5028    0.3942    0.6533 C   0  0  0  0  0
   -0.5661    0.3820   -0.2557 C   0  0  0  0  0
   -0.7318    1.4961   -1.0892 C   0  0  0  0  0
    0.1598    2.5768   -1.0301 C   0  0  0  0  0
   -1.4904   -0.7623   -0.2905 C   0  0  0  0  0
   -2.2510   -1.0313    0.8685 C   0  0  0  0  0
   -3.1244   -2.1187    0.9439 C   0  0  0  0  0
   -3.2840   -2.9574   -0.1504 C   0  0  0  0  0
   -2.5561   -2.7161   -1.3128 C   0  0  0  0  0
   -1.6467   -1.6407   -1.3804 C   0  0  0  0  0
   -0.6202   -1.5475   -2.8417 S   0  0  0  0  0
   -1.4592   -0.9947   -3.8853 O   0  0  0  0  0
    0.6751   -0.9907   -2.5389 O   0  0  0  0  0
   -0.3985   -3.1430   -3.2297 N   0  0  0  0  0
    0.6085   -4.0810   -2.9611 C   0  0  0  0  0
    0.6935   -5.0154   -3.7509 O   0  0  0  0  0
    1.4913   -4.0789   -1.7513 C   0  0  0  0  0
    2.4970   -5.0644   -1.7099 C   0  0  0  0  0
    3.3668   -5.1793   -0.6191 C   0  0  0  0  0
    3.2531   -4.3045    0.4539 C   0  0  0  0  0
    2.2625   -3.3312    0.4394 C   0  0  0  0  0
    1.3832   -3.2331   -0.6475 C   0  0  0  0  0
    1.9010    8.2506   -4.6751 H   0  0  0  0  0
    3.6116    8.0329   -4.2679 H   0  0  0  0  0
    2.4129    8.2540   -2.9784 H   0  0  0  0  0
    2.5464    5.8657   -4.8962 H   0  0  0  0  0
    1.3305    6.0856   -3.6349 H   0  0  0  0  0
    3.1240    6.0571   -1.8900 H   0  0  0  0  0
    4.3476    5.8674   -3.1327 H   0  0  0  0  0
    3.4072    3.6925   -3.8296 H   0  0  0  0  0
    2.0769    3.8449   -2.7033 H   0  0  0  0  0
    6.4105    1.8805    2.0614 H   0  0  0  0  0
    9.2612    1.3979   -1.1485 H   0  0  0  0  0
    7.6271    2.3359   -2.7215 H   0  0  0  0  0
    8.3456    0.5456    2.4301 H   0  0  0  0  0
   10.4811    0.1277    0.2840 H   0  0  0  0  0
    9.1383   -0.9802    0.6189 H   0  0  0  0  0
   10.3610   -0.6581    1.8580 H   0  0  0  0  0
   10.4470    2.5157    1.3730 H   0  0  0  0  0
   10.5111    1.6535    2.9201 H   0  0  0  0  0
    9.2442    2.8527    2.6260 H   0  0  0  0  0
    1.8334    4.5747   -0.6576 H   0  0  0  0  0
    2.2190    4.1063    0.9734 H   0  0  0  0  0
    2.2015    1.4331    1.4376 H   0  0  0  0  0
    0.6593   -0.4448    1.3278 H   0  0  0  0  0
   -1.5578    1.5346   -1.7973 H   0  0  0  0  0
   -0.0079    3.4222   -1.6937 H   0  0  0  0  0
   -2.1548   -0.3842    1.7407 H   0  0  0  0  0
   -3.6799   -2.3066    1.8597 H   0  0  0  0  0
   -3.9641   -3.8040   -0.0975 H   0  0  0  0  0
   -2.6933   -3.3887   -2.1569 H   0  0  0  0  0
   -0.8743   -3.3506   -4.1067 H   0  0  0  0  0
    2.6121   -5.7667   -2.5344 H   0  0  0  0  0
    4.1313   -5.9514   -0.6134 H   0  0  0  0  0
    3.9316   -4.3797    1.2998 H   0  0  0  0  0
    2.1680   -2.6407    1.2743 H   0  0  0  0  0
    0.6314   -2.4699   -0.5762 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4 51  1  0  0  0
  4 52  1  0  0  0
  5 18  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  2  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 54  1  0  0  0
 12 55  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 56  1  0  0  0
 14 57  1  0  0  0
 14 58  1  0  0  0
 14 59  1  0  0  0
 15 60  1  0  0  0
 15 61  1  0  0  0
 15 62  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 19 64  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 65  1  0  0  0
 22 23  2  0  0  0
 22 66  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 67  1  0  0  0
 25 68  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 69  1  0  0  0
 28 29  2  0  0  0
 28 70  1  0  0  0
 29 30  1  0  0  0
 29 71  1  0  0  0
 30 31  2  0  0  0
 30 72  1  0  0  0
 31 32  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
 32 33  2  0  0  0
 35 36  1  0  0  0
 35 73  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 74  1  0  0  0
 40 41  2  0  0  0
 40 75  1  0  0  0
 41 42  1  0  0  0
 41 76  1  0  0  0
 42 43  2  0  0  0
 42 77  1  0  0  0
 43 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL167662

>  <PubChem CID>
44379182

>  <Formula>
C35H35N3O4S

>  <Molecular Weight>
593.742000

>  <IUPAC Name>
N-[2-[4-[(2-butyl-4-oxo-6-propan-2-ylquinazolin-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C(C)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)C(C)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C35H35N3O4S/c1-4-5-15-33-36-31-21-20-28(24(2)3)22-30(31)35(40)38(33)23-25-16-18-26(19-17-25)29-13-9-10-14-32(29)43(41,42)37-34(39)27-11-7-6-8-12-27/h6-14,16-22,24H,4-5,15,23H2,1-3H3,(H,37,39)

>  <InChI Key>
ASNQSZJOFVXRRJ-UHFFFAOYSA-N

