
 CHEMBL599665

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.7345   -0.6743   -1.6591 C   0  0  0  0  0
    2.5132   -0.0550   -0.2776 C   0  0  0  0  0
    2.8102   -1.0107    0.8839 C   0  0  0  0  0
    3.1165    1.2873   -0.1426 N   0  0  0  0  0
    4.5208    1.5098   -0.0043 C   0  0  0  0  0
    4.9785    2.8080    0.2492 C   0  0  0  0  0
    6.3229    3.0446    0.5753 C   0  0  0  0  0
    7.2601    2.0166    0.5163 C   0  0  0  0  0
    6.8367    0.7388    0.1789 C   0  0  0  0  0
    5.4794    0.4902   -0.0691 C   0  0  0  0  0
    8.5415    2.3813    0.8168 O   0  0  0  0  0
    9.5693    1.5175    0.3435 C   0  0  0  0  0
    3.9775    3.8922    0.1577 C   0  0  0  0  0
    2.7167    3.6458    0.0185 N   0  0  0  0  0
    2.2248    2.3751   -0.0840 C   0  0  0  0  0
    1.0087    2.2111   -0.1432 O   0  0  0  0  0
    4.3630    5.3353    0.1800 C   0  0  0  0  0
    5.4197    5.8308   -0.5864 C   0  0  0  0  0
    5.7283    7.1958   -0.5530 C   0  0  0  0  0
    4.9710    8.1081    0.2032 C   0  0  0  0  0
    3.8770    7.5940    0.9170 C   0  0  0  0  0
    3.5765    6.2272    0.9131 C   0  0  0  0  0
    5.3236    9.5781    0.1866 C   0  0  0  0  0
    4.9772   10.5143    1.3194 C   0  0  0  0  0
    6.3964   10.0722    1.1317 C   0  0  0  0  0
    2.3709    0.0019   -2.4412 H   0  0  0  0  0
    2.1833   -1.6167   -1.7491 H   0  0  0  0  0
    3.7842   -0.8841   -1.8731 H   0  0  0  0  0
    1.4248    0.0667   -0.2192 H   0  0  0  0  0
    3.7925   -1.4819    0.8219 H   0  0  0  0  0
    2.0784   -1.8269    0.8924 H   0  0  0  0  0
    2.7411   -0.4914    1.8456 H   0  0  0  0  0
    6.6700    4.0303    0.8710 H   0  0  0  0  0
    7.5274   -0.0971    0.1289 H   0  0  0  0  0
    5.2192   -0.5306   -0.3158 H   0  0  0  0  0
   10.5297    2.0047    0.5375 H   0  0  0  0  0
    9.4859    1.3609   -0.7375 H   0  0  0  0  0
    9.5653    0.5648    0.8819 H   0  0  0  0  0
    6.0043    5.1772   -1.2278 H   0  0  0  0  0
    6.5661    7.5616   -1.1444 H   0  0  0  0  0
    3.2341    8.2637    1.4832 H   0  0  0  0  0
    2.7147    5.8675    1.4714 H   0  0  0  0  0
    5.3160   10.0333   -0.8033 H   0  0  0  0  0
    4.4490   10.1430    2.1888 H   0  0  0  0  0
    4.7252   11.5378    1.0631 H   0  0  0  0  0
    7.1104   10.7957    0.7568 H   0  0  0  0  0
    6.8063    9.3838    1.8631 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 15  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL599665

>  <PubChem CID>
45139808

>  <Formula>
C21H22N2O2

>  <Molecular Weight>
334.419000

>  <IUPAC Name>
4-(4-cyclopropylphenyl)-6-methoxy-1-propan-2-ylquinazolin-2-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)N1C2=C(C=C(C=C2)OC)C(=NC1=O)C3=CC=C(C=C3)C4CC4

>  <Isomeric SMILES>
CC(C)N1C2=C(C=C(C=C2)OC)C(=NC1=O)C3=CC=C(C=C3)C4CC4

>  <InChI Std. ID>
InChI=1S/C21H22N2O2/c1-13(2)23-19-11-10-17(25-3)12-18(19)20(22-21(23)24)16-8-6-15(7-9-16)14-4-5-14/h6-14H,4-5H2,1-3H3

>  <InChI Key>
COGOPHJRGGXFEO-UHFFFAOYSA-N

