
 CHEMBL29956

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.5768    0.7502   -5.6521 C   0  0  0  0  0
    1.0625   -0.5362   -5.2121 O   0  0  0  0  0
    1.5864   -0.2096   -4.0011 C   0  0  0  0  0
    1.4326    1.1227   -3.7031 C   0  0  0  0  0
    0.7949    1.8050   -4.6919 O   0  0  0  0  0
    1.8882    1.6626   -2.5174 C   0  0  0  0  0
    2.5256    0.8086   -1.6005 C   0  0  0  0  0
    2.6928   -0.5579   -1.9252 C   0  0  0  0  0
    2.2130   -1.0759   -3.1335 C   0  0  0  0  0
    3.0490    1.3463   -0.2859 C   0  0  0  0  0
    4.4342    1.8715   -0.3893 C   0  0  0  0  0
    4.9209    3.0937   -0.6752 C   0  0  0  0  0
    6.3157    3.1037   -0.6788 N   0  0  0  0  0
    6.7390    1.8707   -0.1620 N   0  0  0  0  0
    5.6289    1.0322   -0.1040 C   0  0  0  0  0
    5.6021   -0.1694    0.1068 O   0  0  0  0  0
    8.0570    1.3533   -0.4876 C   0  0  0  0  0
    9.0883    2.4289   -0.7426 C   0  0  0  0  0
    9.8370    2.9768    0.3113 C   0  0  0  0  0
   10.7090    4.0062    0.0179 C   0  0  0  0  0
   10.8533    4.4969   -1.2590 C   0  0  0  0  0
   10.1379    3.9864   -2.3179 C   0  0  0  0  0
    9.2473    2.9431   -2.0534 C   0  0  0  0  0
   11.7481    5.5181   -1.3261 O   0  0  0  0  0
   12.1469    5.6203    0.0557 C   0  0  0  0  0
   11.4974    4.6582    0.9142 O   0  0  0  0  0
    4.1327    4.3502   -0.9210 C   0  0  0  0  0
    3.8713    4.5379   -2.2366 F   0  0  0  0  0
    2.9424    4.3602   -0.2721 F   0  0  0  0  0
    4.8156    5.4440   -0.4918 F   0  0  0  0  0
    1.0859    1.0150   -6.5862 H   0  0  0  0  0
   -0.4984    0.6714   -5.8492 H   0  0  0  0  0
    1.7445    2.7180   -2.3136 H   0  0  0  0  0
    3.2019   -1.2247   -1.2292 H   0  0  0  0  0
    2.3319   -2.1264   -3.3806 H   0  0  0  0  0
    2.9969    0.5603    0.4780 H   0  0  0  0  0
    2.3648    2.1232    0.0756 H   0  0  0  0  0
    6.7306    3.9269   -0.2302 H   0  0  0  0  0
    7.9662    0.6984   -1.3631 H   0  0  0  0  0
    8.3768    0.7066    0.3398 H   0  0  0  0  0
    9.7332    2.6191    1.3300 H   0  0  0  0  0
   10.2528    4.3884   -3.3183 H   0  0  0  0  0
    8.6501    2.5378   -2.8696 H   0  0  0  0  0
   13.2319    5.4728    0.1191 H   0  0  0  0  0
   11.9078    6.6276    0.4151 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 26  1  0  0  0
 20 21  2  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL29956

>  <PubChem CID>
15340616

>  <Formula>
C20H15F3N2O5

>  <Molecular Weight>
420.344000

>  <IUPAC Name>
2,4-bis(1,3-benzodioxol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1OC2=C(O1)C=C(C=C2)CC3=C(NN(C3=O)CC4=CC5=C(C=C4)OCO5)C(F)(F)F

>  <Isomeric SMILES>
C1OC2=C(O1)C=C(C=C2)CC3=C(NN(C3=O)CC4=CC5=C(C=C4)OCO5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H15F3N2O5/c21-20(22,23)18-13(5-11-1-3-14-16(6-11)29-9-27-14)19(26)25(24-18)8-12-2-4-15-17(7-12)30-10-28-15/h1-4,6-7,24H,5,8-10H2

>  <InChI Key>
GSYUSCVEJUNUJA-UHFFFAOYSA-N

