
 CHEMBL3288657

 44 48  0  0  0  0  0  0  0  0999 V2000
    0.6418   -0.1211    0.0573 C   0  0  0  0  0
    2.1063   -0.1070    0.0253 N   0  0  0  0  0
    2.8480    1.0676   -0.0190 C   0  0  0  0  0
    2.4246    2.3707   -0.0306 C   0  0  0  0  0
    3.6197    3.1526   -0.0733 C   0  0  0  0  0
    4.7054    2.3559   -0.0880 N   0  0  0  0  0
    4.2178    1.1064   -0.0529 N   0  0  0  0  0
    4.9989   -0.0591   -0.0325 C   0  0  0  0  0
    4.3292   -1.2879    0.0367 C   0  0  0  0  0
    2.8389   -1.3540    0.0675 C   0  0  0  0  0
    2.2245   -2.4064    0.1294 O   0  0  0  0  0
    5.0759   -2.4652    0.0841 C   0  0  0  0  0
    6.4753   -2.4039    0.0626 C   0  0  0  0  0
    7.1658   -1.1766   -0.0197 C   0  0  0  0  0
    6.3984    0.0020   -0.0696 C   0  0  0  0  0
    8.6454   -1.1329   -0.0463 C   0  0  0  0  0
    9.3932   -2.0809   -0.7691 C   0  0  0  0  0
   10.7913   -2.0471   -0.7871 C   0  0  0  0  0
   11.4739   -1.0565   -0.0888 C   0  0  0  0  0
   10.7597   -0.1029    0.6291 C   0  0  0  0  0
    9.3617   -0.1439    0.6527 C   0  0  0  0  0
    3.7470    4.6170   -0.0984 C   0  0  0  0  0
    5.0167    5.2173   -0.1173 C   0  0  0  0  0
    5.1432    6.6071   -0.1441 C   0  0  0  0  0
    4.0148    7.4218   -0.1522 C   0  0  0  0  0
    2.7489    6.8408   -0.1321 C   0  0  0  0  0
    2.6153    5.4484   -0.1051 C   0  0  0  0  0
    6.8635    7.3911   -0.1706 Br  0  0  0  0  0
    0.2433   -1.1266   -0.1032 H   0  0  0  0  0
    0.2490    0.5236   -0.7354 H   0  0  0  0  0
    0.2985    0.2444    1.0298 H   0  0  0  0  0
    1.4055    2.7256   -0.0076 H   0  0  0  0  0
    4.5863   -3.4362    0.1457 H   0  0  0  0  0
    7.0320   -3.3392    0.1253 H   0  0  0  0  0
    6.8960    0.9689   -0.1474 H   0  0  0  0  0
    8.8942   -2.8594   -1.3424 H   0  0  0  0  0
   11.3455   -2.7938   -1.3505 H   0  0  0  0  0
   12.5604   -1.0274   -0.1045 H   0  0  0  0  0
   11.2892    0.6734    1.1761 H   0  0  0  0  0
    8.8390    0.6078    1.2404 H   0  0  0  0  0
    5.9132    4.6004   -0.1121 H   0  0  0  0  0
    4.1109    8.5045   -0.1743 H   0  0  0  0  0
    1.8640    7.4735   -0.1385 H   0  0  0  0  0
    1.6096    5.0383   -0.0913 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  2  0  0  0
  5 22  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 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 26 27  2  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3288657

>  <PubChem CID>
90681342

>  <Formula>
C23H16BrN3O

>  <Molecular Weight>
430.305000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C23H16BrN3O/c1-26-22-14-20(17-8-5-9-18(24)12-17)25-27(22)21-13-16(10-11-19(21)23(26)28)15-6-3-2-4-7-15/h2-14H,1H3

>  <InChI Key>
BHJZKMMKSOGEHO-UHFFFAOYSA-N

