
 CHEMBL9083

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.9100    1.5249   -3.2938 C   0  0  0  0  0
    1.5892    1.8311   -1.8946 N   0  0  0  0  0
    0.1759    2.1470   -1.6613 C   0  0  0  0  0
    2.5550    2.5351   -1.1543 C   0  0  0  0  0
    2.2132    3.4105   -0.1073 C   0  0  0  0  0
    3.1749    4.1358    0.6072 C   0  0  0  0  0
    4.5228    3.9870    0.3117 C   0  0  0  0  0
    4.9110    3.0774   -0.6700 C   0  0  0  0  0
    3.9323    2.3636   -1.3881 C   0  0  0  0  0
    6.2961    2.8294   -0.9059 N   0  0  0  0  0
    7.0979    3.9134   -1.2815 C   0  0  0  0  0
    6.7188    5.0787   -1.3896 O   0  0  0  0  0
    8.5041    3.6027   -1.5871 C   0  0  0  0  0
    9.3801    4.5891   -2.0591 C   0  0  0  0  0
   10.7029    4.2570   -2.3493 C   0  0  0  0  0
   11.1438    2.9472   -2.1672 C   0  0  0  0  0
   10.2611    1.9722   -1.6957 C   0  0  0  0  0
    8.9327    2.2937   -1.4039 C   0  0  0  0  0
    8.0942    1.2919   -0.9137 N   0  0  0  0  0
    6.8364    1.5552   -0.6797 C   0  0  0  0  0
    6.0422    0.5526   -0.1186 N   0  0  0  0  0
    6.7853   -0.3598    0.6715 N   0  0  0  0  0
    6.5009   -1.7079    0.6884 C   0  0  0  0  0
    7.2965   -2.4822    1.2084 O   0  0  0  0  0
    5.2917   -2.0248    0.1200 N   0  0  0  0  0
    4.6639   -3.2819    0.0642 C   0  0  0  0  0
    5.1845   -4.4343    0.6590 C   0  0  0  0  0
    4.4973   -5.6491    0.5858 C   0  0  0  0  0
    3.2774   -5.7227   -0.0808 C   0  0  0  0  0
    2.7462   -4.5781   -0.6797 C   0  0  0  0  0
    3.4394   -3.3622   -0.6097 C   0  0  0  0  0
    1.4844   -4.6450   -1.3599 C   0  0  0  0  0
    0.4673   -4.6941   -1.9071 N   0  0  0  0  0
    2.7572    0.8371   -3.3747 H   0  0  0  0  0
    2.1220    2.4397   -3.8588 H   0  0  0  0  0
    1.0711    1.0182   -3.7850 H   0  0  0  0  0
   -0.4741    1.5456   -2.3068 H   0  0  0  0  0
   -0.0372    3.2015   -1.8721 H   0  0  0  0  0
   -0.1131    1.9089   -0.6318 H   0  0  0  0  0
    1.1764    3.5748    0.1721 H   0  0  0  0  0
    2.8631    4.8186    1.3939 H   0  0  0  0  0
    5.2612    4.5546    0.8727 H   0  0  0  0  0
    4.2728    1.6758   -2.1566 H   0  0  0  0  0
    9.0332    5.6101   -2.2032 H   0  0  0  0  0
   11.3880    5.0173   -2.7171 H   0  0  0  0  0
   12.1747    2.6822   -2.3903 H   0  0  0  0  0
   10.6093    0.9520   -1.5513 H   0  0  0  0  0
    5.2347    0.9098    0.3931 H   0  0  0  0  0
    7.7635   -0.1145    0.8256 H   0  0  0  0  0
    4.8637   -1.2504   -0.3673 H   0  0  0  0  0
    6.1287   -4.4226    1.1955 H   0  0  0  0  0
    4.9182   -6.5343    1.0558 H   0  0  0  0  0
    2.7472   -6.6720   -0.1276 H   0  0  0  0  0
    3.0125   -2.4767   -1.0769 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 43  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 54  1  0  0  0
 32 33  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL9083

>  <PubChem CID>
10094721

>  <Formula>
C24H21N7O2

>  <Molecular Weight>
439.479000

>  <IUPAC Name>
1-(3-cyanophenyl)-3-[[3-[3-(dimethylamino)phenyl]-4-oxoquinazolin-2-yl]amino]urea

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C1=CC=CC(=C1)N2C(=O)C3=CC=CC=C3N=C2NNC(=O)NC4=CC=CC(=C4)C#N

>  <Isomeric SMILES>
CN(C)C1=CC=CC(=C1)N2C(=O)C3=CC=CC=C3N=C2NNC(=O)NC4=CC=CC(=C4)C#N

>  <InChI Std. ID>
InChI=1S/C24H21N7O2/c1-30(2)18-9-6-10-19(14-18)31-22(32)20-11-3-4-12-21(20)27-23(31)28-29-24(33)26-17-8-5-7-16(13-17)15-25/h3-14H,1-2H3,(H,27,28)(H2,26,29,33)

>  <InChI Key>
AJMRNBSGTOOMHD-UHFFFAOYSA-N

