
 CHEMBL9888

 53 56  0  0  0  0  0  0  0  0999 V2000
    8.6291    5.8588   -0.7271 C   0  0  0  0  0
    8.2878    4.6794    0.1747 C   0  0  0  0  0
    8.7436    4.9310    1.6071 C   0  0  0  0  0
    6.8597    4.5249    0.1768 O   0  0  0  0  0
    6.3659    3.2996   -0.1749 C   0  0  0  0  0
    5.0812    3.2904   -0.7180 C   0  0  0  0  0
    4.5019    2.0928   -1.1444 C   0  0  0  0  0
    5.2115    0.8949   -1.0342 C   0  0  0  0  0
    6.4964    0.8905   -0.4771 C   0  0  0  0  0
    7.0428    2.0945   -0.0133 C   0  0  0  0  0
    7.2901   -0.2980   -0.4466 N   0  0  0  0  0
    8.5782   -0.2172   -0.9927 C   0  0  0  0  0
    9.1138    0.8022   -1.4282 O   0  0  0  0  0
    9.3291   -1.4716   -1.0859 C   0  0  0  0  0
   10.5824   -1.5111   -1.7123 C   0  0  0  0  0
   11.2634   -2.7219   -1.8193 C   0  0  0  0  0
   10.6894   -3.8802   -1.2967 C   0  0  0  0  0
    9.4381   -3.8280   -0.6764 C   0  0  0  0  0
    8.7426   -2.6184   -0.5666 C   0  0  0  0  0
    7.4878   -2.6108    0.0540 N   0  0  0  0  0
    6.7961   -1.4988    0.0939 C   0  0  0  0  0
    5.5644   -1.5085    0.7326 N   0  0  0  0  0
    5.3788   -2.5356    1.6845 N   0  0  0  0  0
    4.7559   -2.1613    2.8613 C   0  0  0  0  0
    4.2698   -1.0409    3.0149 O   0  0  0  0  0
    4.7198   -3.1625    3.9633 C   0  0  0  0  0
    4.4523   -2.7058    5.2632 C   0  0  0  0  0
    4.4085   -3.6022    6.3339 C   0  0  0  0  0
    4.6222   -4.9596    6.1061 C   0  0  0  0  0
    4.8721   -5.4284    4.8166 C   0  0  0  0  0
    4.9173   -4.5326    3.7427 C   0  0  0  0  0
    4.5669   -6.1752    7.5519 Br  0  0  0  0  0
    8.2729    5.6668   -1.7457 H   0  0  0  0  0
    9.7109    6.0230   -0.7654 H   0  0  0  0  0
    8.1416    6.7758   -0.3854 H   0  0  0  0  0
    8.8215    3.8142   -0.2334 H   0  0  0  0  0
    8.2751    5.8330    2.0152 H   0  0  0  0  0
    9.8304    5.0454    1.6632 H   0  0  0  0  0
    8.4472    4.1009    2.2582 H   0  0  0  0  0
    4.5378    4.2251   -0.8321 H   0  0  0  0  0
    3.5114    2.1011   -1.5922 H   0  0  0  0  0
    4.7699   -0.0155   -1.4344 H   0  0  0  0  0
    8.0118    2.0679    0.4752 H   0  0  0  0  0
   11.0201   -0.6045   -2.1248 H   0  0  0  0  0
   12.2316   -2.7592   -2.3105 H   0  0  0  0  0
   11.2153   -4.8272   -1.3801 H   0  0  0  0  0
    8.9957   -4.7373   -0.2726 H   0  0  0  0  0
    5.2130   -0.6107    1.0790 H   0  0  0  0  0
    6.0524   -3.2961    1.6173 H   0  0  0  0  0
    4.2778   -1.6468    5.4475 H   0  0  0  0  0
    4.2026   -3.2315    7.3361 H   0  0  0  0  0
    5.0249   -6.4899    4.6355 H   0  0  0  0  0
    5.0831   -4.9282    2.7453 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 43  1  0  0  0
 11 21  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
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 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL9888

>  <PubChem CID>
10553207

>  <Formula>
C24H21BrN4O3

>  <Molecular Weight>
493.361000

>  <IUPAC Name>
4-bromo-N'-[4-oxo-3-(3-propan-2-yloxyphenyl)quinazolin-2-yl]benzohydrazide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)OC1=CC=CC(=C1)N2C(=O)C3=CC=CC=C3N=C2NNC(=O)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC(C)OC1=CC=CC(=C1)N2C(=O)C3=CC=CC=C3N=C2NNC(=O)C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C24H21BrN4O3/c1-15(2)32-19-7-5-6-18(14-19)29-23(31)20-8-3-4-9-21(20)26-24(29)28-27-22(30)16-10-12-17(25)13-11-16/h3-15H,1-2H3,(H,26,28)(H,27,30)

>  <InChI Key>
BHFICGAYZYPXKD-UHFFFAOYSA-N

