
 CHEMBL217053

 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.5868   -0.3656    3.3820 C   0  0  0  0  0
    0.2657    0.7263    3.5425 C   0  0  0  0  0
    1.3841    0.8788    2.7157 C   0  0  0  0  0
    1.6537   -0.0716    1.7225 C   0  0  0  0  0
    0.7949   -1.1736    1.5742 C   0  0  0  0  0
   -0.3225   -1.3157    2.3989 C   0  0  0  0  0
    2.7736    0.0576    0.8525 N   0  0  0  0  0
    3.6851    1.0941    0.7727 C   0  0  0  0  0
    4.5596    0.7975   -0.2553 C   0  0  0  0  0
    4.1303   -0.4660   -0.7027 C   0  0  0  0  0
    3.0533   -0.9097   -0.0580 N   0  0  0  0  0
    5.6882    1.5468   -0.7739 C   0  0  0  0  0
    6.5837    0.9901   -1.4068 O   0  0  0  0  0
    5.8146    3.0080   -0.5496 C   0  0  0  0  0
    4.7828    3.9141   -0.8585 C   0  0  0  0  0
    5.0311    5.2850   -0.7173 C   0  0  0  0  0
    6.2859    5.7436   -0.2961 C   0  0  0  0  0
    7.3020    4.8363   -0.0130 C   0  0  0  0  0
    7.0761    3.4704   -0.1423 C   0  0  0  0  0
    8.9999    5.4643    0.5270 Br  0  0  0  0  0
    3.5988    3.3844   -1.2881 O   0  0  0  0  0
    2.6392    4.2176   -1.9176 C   0  0  0  0  0
    2.9756    4.5395   -3.3605 C   0  0  0  0  0
    3.5859    5.5198   -3.7566 O   0  0  0  0  0
    2.5484    3.5961   -4.2243 O   0  0  0  0  0
   -1.4566   -0.4779    4.0244 H   0  0  0  0  0
    0.0585    1.4613    4.3163 H   0  0  0  0  0
    2.0222    1.7406    2.8806 H   0  0  0  0  0
    0.9794   -1.9287    0.8112 H   0  0  0  0  0
   -0.9844   -2.1685    2.2703 H   0  0  0  0  0
    3.6274    1.9510    1.4253 H   0  0  0  0  0
    4.5598   -1.0722   -1.4913 H   0  0  0  0  0
    4.2831    6.0382   -0.9433 H   0  0  0  0  0
    6.4613    6.8140   -0.2096 H   0  0  0  0  0
    7.8789    2.7610    0.0489 H   0  0  0  0  0
    2.4297    5.1365   -1.3595 H   0  0  0  0  0
    1.6868    3.6735   -1.9150 H   0  0  0  0  0
    2.8694    3.8948   -5.1017 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 35  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 22 37  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL217053

>  <PubChem CID>
11647012

>  <Formula>
C18H13BrN2O4

>  <Molecular Weight>
401.216000

>  <IUPAC Name>
2-[4-bromo-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)N2C=C(C=N2)C(=O)C3=C(C=CC(=C3)Br)OCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)N2C=C(C=N2)C(=O)C3=C(C=CC(=C3)Br)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H13BrN2O4/c19-13-6-7-16(25-11-17(22)23)15(8-13)18(24)12-9-20-21(10-12)14-4-2-1-3-5-14/h1-10H,11H2,(H,22,23)

>  <InChI Key>
DMFOOUGJUFPBOG-UHFFFAOYSA-N

