
 CHEMBL3288658

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.1584    0.0603    0.0381 C   0  0  0  0  0
    1.6227    0.0140    0.0138 N   0  0  0  0  0
    2.4147    1.1553   -0.0209 C   0  0  0  0  0
    2.0506    2.4758   -0.0662 C   0  0  0  0  0
    3.2810    3.1993   -0.0856 C   0  0  0  0  0
    4.3317    2.3591   -0.0431 N   0  0  0  0  0
    3.7861    1.1335   -0.0151 N   0  0  0  0  0
    4.5145   -0.0654    0.0059 C   0  0  0  0  0
    3.7918   -1.2644    0.0337 C   0  0  0  0  0
    2.3000   -1.2645    0.0635 C   0  0  0  0  0
    1.6395   -2.2884    0.1288 O   0  0  0  0  0
    4.4883   -2.4738    0.0306 C   0  0  0  0  0
    5.8894   -2.4719   -0.0062 C   0  0  0  0  0
    6.6321   -1.2729   -0.0254 C   0  0  0  0  0
    5.9152   -0.0624   -0.0120 C   0  0  0  0  0
    8.1117   -1.2854   -0.0653 C   0  0  0  0  0
    8.8316   -0.3597   -0.8423 C   0  0  0  0  0
   10.2336   -0.3598   -0.8790 C   0  0  0  0  0
   10.9532   -1.2962   -0.1432 C   0  0  0  0  0
   10.2578   -2.2276    0.6264 C   0  0  0  0  0
    8.8585   -2.2202    0.6700 C   0  0  0  0  0
   12.3138   -1.4101   -0.0919 O   0  0  0  0  0
   13.0687   -0.4439   -0.8128 C   0  0  0  0  0
    3.4692    4.6514   -0.1348 C   0  0  0  0  0
    2.4913    5.4863   -0.6931 C   0  0  0  0  0
    2.6865    6.8691   -0.7247 C   0  0  0  0  0
    3.8464    7.4378   -0.2044 C   0  0  0  0  0
    4.8261    6.6159    0.3481 C   0  0  0  0  0
    4.6400    5.2314    0.3793 C   0  0  0  0  0
    1.3598    7.9808   -1.4871 Br  0  0  0  0  0
   -0.2783   -0.9136   -0.2005 H   0  0  0  0  0
   -0.2042    0.7764   -0.7061 H   0  0  0  0  0
   -0.1754    0.3669    1.0338 H   0  0  0  0  0
    1.0511    2.8848   -0.0768 H   0  0  0  0  0
    3.9570   -3.4246    0.0471 H   0  0  0  0  0
    6.4042   -3.4327   -0.0344 H   0  0  0  0  0
    6.4534    0.8857   -0.0099 H   0  0  0  0  0
    8.3081    0.3782   -1.4474 H   0  0  0  0  0
   10.7269    0.3830   -1.4972 H   0  0  0  0  0
   10.8100   -2.9651    1.2045 H   0  0  0  0  0
    8.3644   -2.9543    1.3024 H   0  0  0  0  0
   14.1293   -0.6624   -0.6552 H   0  0  0  0  0
   12.8770    0.5668   -0.4372 H   0  0  0  0  0
   12.8713   -0.5104   -1.8878 H   0  0  0  0  0
    1.5829    5.0720   -1.1209 H   0  0  0  0  0
    3.9982    8.5142   -0.2276 H   0  0  0  0  0
    5.7367    7.0507    0.7539 H   0  0  0  0  0
    5.4186    4.6064    0.8142 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8 15  1  0  0  0
  8  9  2  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3288658

>  <PubChem CID>
90681343

>  <Formula>
C24H18BrN3O2

>  <Molecular Weight>
460.331000

>  <IUPAC Name>
2-(3-bromophenyl)-8-(4-methoxyphenyl)-4-methylpyrazolo[1,5-a]quinazolin-5-one

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=CC(=NN2C3=C(C1=O)C=CC(=C3)C4=CC=C(C=C4)OC)C5=CC(=CC=C5)Br

>  <Isomeric SMILES>
CN1C2=CC(=NN2C3=C(C1=O)C=CC(=C3)C4=CC=C(C=C4)OC)C5=CC(=CC=C5)Br

>  <InChI Std. ID>
InChI=1S/C24H18BrN3O2/c1-27-23-14-21(17-4-3-5-18(25)12-17)26-28(23)22-13-16(8-11-20(22)24(27)29)15-6-9-19(30-2)10-7-15/h3-14H,1-2H3

>  <InChI Key>
ABLGMCBDGKZADC-UHFFFAOYSA-N

