
 CHEMBL27773

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.5270    0.4114   -2.7534 C   0  0  0  0  0
    3.4114    0.4792   -1.5646 C   0  0  0  0  0
    3.6184    1.6416   -0.9335 N   0  0  0  0  0
    4.4727    1.3562    0.0989 N   0  0  0  0  0
    4.7792    0.0048    0.1059 C   0  0  0  0  0
    4.1108   -0.5670   -0.9493 C   0  0  0  0  0
    4.2275   -1.9773   -1.2078 C   0  0  0  0  0
    3.6646   -2.5508   -2.1300 O   0  0  0  0  0
    5.1033   -2.6996   -0.2418 C   0  0  0  0  0
    5.7269   -1.9854    0.8022 C   0  0  0  0  0
    5.5674   -0.6219    0.9795 O   0  0  0  0  0
    6.5452   -2.6502    1.7138 C   0  0  0  0  0
    6.7431   -4.0272    1.5855 C   0  0  0  0  0
    6.1234   -4.7308    0.5483 C   0  0  0  0  0
    5.3026   -4.0769   -0.3696 C   0  0  0  0  0
    6.4025   -6.5941    0.3902 Br  0  0  0  0  0
    4.9071    2.4007    0.9705 C   0  0  0  0  0
    5.8146    2.1746    2.0137 C   0  0  0  0  0
    6.2126    3.2294    2.8429 C   0  0  0  0  0
    5.7107    4.5131    2.6410 C   0  0  0  0  0
    4.8094    4.7495    1.6072 C   0  0  0  0  0
    4.4099    3.7012    0.7747 C   0  0  0  0  0
    1.6477   -0.2050   -2.5390 H   0  0  0  0  0
    3.0599   -0.0283   -3.6025 H   0  0  0  0  0
    2.1795    1.4056   -3.0533 H   0  0  0  0  0
    7.0269   -2.1041    2.5206 H   0  0  0  0  0
    7.3817   -4.5443    2.2986 H   0  0  0  0  0
    4.8209   -4.6266   -1.1752 H   0  0  0  0  0
    6.2426    1.2001    2.2157 H   0  0  0  0  0
    6.9190    3.0472    3.6492 H   0  0  0  0  0
    6.0225    5.3290    3.2881 H   0  0  0  0  0
    4.4147    5.7494    1.4450 H   0  0  0  0  0
    3.7032    3.9168   -0.0255 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4 17  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 28  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 19 20  2  0  0  0
 19 30  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 22  2  0  0  0
 21 32  1  0  0  0
 22 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL27773

>  <PubChem CID>
10383537

>  <Formula>
C17H11BrN2O2

>  <Molecular Weight>
355.191000

>  <IUPAC Name>
6-bromo-3-methyl-1-phenylchromeno[2,3-c]pyrazol-4-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NN(C2=C1C(=O)C3=C(O2)C=CC(=C3)Br)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=NN(C2=C1C(=O)C3=C(O2)C=CC(=C3)Br)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H11BrN2O2/c1-10-15-16(21)13-9-11(18)7-8-14(13)22-17(15)20(19-10)12-5-3-2-4-6-12/h2-9H,1H3

>  <InChI Key>
AIYAQGQJZMZRHV-UHFFFAOYSA-N

