
 CHEMBL598016

 59 62  0  0  0  0  0  0  0  0999 V2000
    0.4842    2.3780   -0.3127 C   0  0  0  0  0
    1.9686    2.3444   -0.6431 C   0  0  0  0  0
    2.7508    1.5184    0.3885 C   0  0  0  0  0
    4.2535    1.4984    0.1661 C   0  0  0  0  0
    4.9387    2.7029    0.4410 C   0  0  0  0  0
    6.3200    2.7913    0.4026 C   0  0  0  0  0
    7.0642    1.6476    0.1538 C   0  0  0  0  0
    6.4454    0.4144   -0.1012 C   0  0  0  0  0
    5.0302    0.3522   -0.1715 C   0  0  0  0  0
    4.5149   -0.9938   -0.5674 C   0  0  0  0  0
    5.2612   -2.0515   -0.5991 N   0  0  0  0  0
    6.5947   -2.0189   -0.3386 C   0  0  0  0  0
    7.2245   -3.0732   -0.2559 O   0  0  0  0  0
    7.2184   -0.7826   -0.2036 N   0  0  0  0  0
    8.6721   -0.7990   -0.0333 C   0  0  0  0  0
    9.4378   -0.6911   -1.3373 C   0  0  0  0  0
    9.9449    0.5346   -1.7920 C   0  0  0  0  0
   10.6592    0.6121   -2.9903 C   0  0  0  0  0
   10.8825   -0.5353   -3.7467 C   0  0  0  0  0
   10.3878   -1.7605   -3.3084 C   0  0  0  0  0
    9.6674   -1.8374   -2.1148 C   0  0  0  0  0
    3.1315   -1.2466   -1.0372 C   0  0  0  0  0
    2.6510   -0.6504   -2.2018 C   0  0  0  0  0
    1.3884   -1.0059   -2.6899 C   0  0  0  0  0
    0.6117   -1.9864   -2.0467 C   0  0  0  0  0
    1.1195   -2.5868   -0.8851 C   0  0  0  0  0
    2.3768   -2.2318   -0.3922 C   0  0  0  0  0
   -0.7442   -2.3652   -2.6209 C   0  0  0  0  0
   -1.0053   -3.8760   -2.6244 C   0  0  0  0  0
   -1.8630   -1.6295   -1.8817 C   0  0  0  0  0
    4.2253    3.8151    0.8022 O   0  0  0  0  0
   -0.0544    2.9803   -1.0513 H   0  0  0  0  0
    0.3147    2.8242    0.6729 H   0  0  0  0  0
    0.0560    1.3712   -0.3150 H   0  0  0  0  0
    2.3304    3.3772   -0.6804 H   0  0  0  0  0
    2.1089    1.9453   -1.6508 H   0  0  0  0  0
    2.3363    0.5144    0.4703 H   0  0  0  0  0
    2.5719    1.9396    1.3888 H   0  0  0  0  0
    6.8362    3.7225    0.6161 H   0  0  0  0  0
    8.1393    1.7583    0.2021 H   0  0  0  0  0
    8.9757   -1.7333    0.4585 H   0  0  0  0  0
    8.9981   -0.0327    0.6774 H   0  0  0  0  0
    9.8041    1.4449   -1.2188 H   0  0  0  0  0
   11.0454    1.5691   -3.3313 H   0  0  0  0  0
   11.4424   -0.4758   -4.6760 H   0  0  0  0  0
   10.5615   -2.6600   -3.8934 H   0  0  0  0  0
    9.2906   -2.8065   -1.7897 H   0  0  0  0  0
    3.2543    0.0721   -2.7439 H   0  0  0  0  0
    1.0212   -0.5253   -3.5947 H   0  0  0  0  0
    0.5559   -3.3544   -0.3606 H   0  0  0  0  0
    2.7781   -2.7436    0.4796 H   0  0  0  0  0
   -0.7700   -2.0464   -3.6717 H   0  0  0  0  0
   -1.1177   -4.2786   -1.6120 H   0  0  0  0  0
   -0.1880   -4.4165   -3.1143 H   0  0  0  0  0
   -1.9296   -4.1029   -3.1676 H   0  0  0  0  0
   -1.8946   -1.9037   -0.8213 H   0  0  0  0  0
   -2.8384   -1.8668   -2.3203 H   0  0  0  0  0
   -1.7250   -0.5442   -1.9410 H   0  0  0  0  0
    4.8315    4.5595    0.9502 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL598016

>  <PubChem CID>
45141390

>  <Formula>
C27H28N2O2

>  <Molecular Weight>
412.533000

>  <IUPAC Name>
1-benzyl-6-hydroxy-4-(4-propan-2-ylphenyl)-5-propylquinazolin-2-one

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCC1=C(C=CC2=C1C(=NC(=O)N2CC3=CC=CC=C3)C4=CC=C(C=C4)C(C)C)O

>  <Isomeric SMILES>
CCCC1=C(C=CC2=C1C(=NC(=O)N2CC3=CC=CC=C3)C4=CC=C(C=C4)C(C)C)O

>  <InChI Std. ID>
InChI=1S/C27H28N2O2/c1-4-8-22-24(30)16-15-23-25(22)26(21-13-11-20(12-14-21)18(2)3)28-27(31)29(23)17-19-9-6-5-7-10-19/h5-7,9-16,18,30H,4,8,17H2,1-3H3

>  <InChI Key>
BOZSZYLUQXKBCP-UHFFFAOYSA-N

