
 CHEMBL315752

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.6004    4.4415   -2.2327 C   0  0  0  0  0
    1.7208    4.8313   -1.2754 C   0  0  0  0  0
    2.0824    3.7280   -0.2642 C   0  0  0  0  0
    2.4100    2.3540   -0.8924 C   0  0  0  0  0
    3.4060    2.3224   -2.0443 C   0  0  0  0  0
    3.1010    4.2066    0.8000 C   0  0  0  0  0
    4.4400    4.5383    0.3482 N   0  0  0  0  0
    5.0072    5.7717    0.1298 C   0  0  0  0  0
    6.3347    5.5008   -0.2347 C   0  0  0  0  0
    6.4746    4.0762   -0.1164 C   0  0  0  0  0
    5.3281    3.5368    0.3132 N   0  0  0  0  0
    7.6274    3.1916   -0.3468 C   0  0  0  0  0
    8.5692    3.4327   -1.3546 C   0  0  0  0  0
    9.6442    2.5583   -1.5527 C   0  0  0  0  0
    9.7766    1.4164   -0.7645 C   0  0  0  0  0
    8.8340    1.1453    0.2220 C   0  0  0  0  0
    7.7707    2.0276    0.4293 C   0  0  0  0  0
    7.4094    6.4923   -0.5794 C   0  0  0  0  0
    7.0892    7.1788   -1.9005 C   0  0  0  0  0
    6.4019    6.5214   -2.9466 C   0  0  0  0  0
    6.1447    7.2105   -4.1158 C   0  0  0  0  0
    6.5669    8.5018   -4.3052 C   0  0  0  0  0
    7.2798    9.1740   -3.3418 C   0  0  0  0  0
    7.5472    8.5056   -2.1395 C   0  0  0  0  0
    8.4812    9.3761   -0.9686 Cl  0  0  0  0  0
    6.2104    8.9956   -5.5203 O   0  0  0  0  0
    5.4809    7.8755   -6.0641 C   0  0  0  0  0
    5.4678    6.7263   -5.1915 O   0  0  0  0  0
    4.3029    7.0200    0.2692 C   0  0  0  0  0
    3.1011    7.2036    0.3869 O   0  0  0  0  0
    5.1356    8.0768    0.3084 O   0  0  0  0  0
    0.2830    5.3139   -2.8128 H   0  0  0  0  0
   -0.2705    4.0632   -1.6876 H   0  0  0  0  0
    0.9213    3.6741   -2.9424 H   0  0  0  0  0
    1.3784    5.7122   -0.7206 H   0  0  0  0  0
    2.6002    5.1400   -1.8504 H   0  0  0  0  0
    1.1640    3.5496    0.3171 H   0  0  0  0  0
    1.4701    1.9280   -1.2680 H   0  0  0  0  0
    2.7474    1.6640   -0.1087 H   0  0  0  0  0
    3.1910    3.0720   -2.8081 H   0  0  0  0  0
    3.3696    1.3407   -2.5290 H   0  0  0  0  0
    4.4322    2.4628   -1.7094 H   0  0  0  0  0
    3.2156    3.4216    1.5603 H   0  0  0  0  0
    2.6996    5.0660    1.3453 H   0  0  0  0  0
    8.4746    4.2841   -2.0207 H   0  0  0  0  0
   10.3729    2.7630   -2.3331 H   0  0  0  0  0
   10.6051    0.7323   -0.9283 H   0  0  0  0  0
    8.9171    0.2462    0.8269 H   0  0  0  0  0
    7.0370    1.7942    1.1992 H   0  0  0  0  0
    8.3984    6.0334   -0.6486 H   0  0  0  0  0
    7.4659    7.2083    0.2469 H   0  0  0  0  0
    6.0554    5.4962   -2.8558 H   0  0  0  0  0
    7.6226   10.1880   -3.5185 H   0  0  0  0  0
    5.9377    7.5891   -7.0185 H   0  0  0  0  0
    4.4466    8.1890   -6.2493 H   0  0  0  0  0
    4.5346    8.8428    0.4153 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 28  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL315752

>  <PubChem CID>
44320474

>  <Formula>
C24H25ClN2O4

>  <Molecular Weight>
440.924000

>  <IUPAC Name>
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2-ethylbutyl)-5-phenylpyrazole-3-carboxylic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(CC)CN1C(=C(C(=N1)C2=CC=CC=C2)CC3=CC4=C(C=C3Cl)OCO4)C(=O)O

>  <Isomeric SMILES>
CCC(CC)CN1C(=C(C(=N1)C2=CC=CC=C2)CC3=CC4=C(C=C3Cl)OCO4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H25ClN2O4/c1-3-15(4-2)13-27-23(24(28)29)18(22(26-27)16-8-6-5-7-9-16)10-17-11-20-21(12-19(17)25)31-14-30-20/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,28,29)

>  <InChI Key>
CHPWBJRNTBIYBY-UHFFFAOYSA-N

