
 CHEMBL285345

 46 49  0  0  0  0  0  0  0  0999 V2000
    9.9269    2.4473    3.3926 C   0  0  0  0  0
    8.6328    2.0272    3.8143 O   0  0  0  0  0
    7.6253    2.1802    2.9024 C   0  0  0  0  0
    6.3366    2.1671    3.4377 C   0  0  0  0  0
    5.2229    2.3155    2.6104 C   0  0  0  0  0
    5.3909    2.4570    1.2340 C   0  0  0  0  0
    6.6766    2.4412    0.6749 C   0  0  0  0  0
    7.7909    2.3060    1.5228 C   0  0  0  0  0
    6.8697    2.4769   -0.8247 C   0  0  0  0  0
    7.0067    1.1408   -1.3735 N   0  0  0  0  0
    8.1766    0.3969   -1.3393 C   0  0  0  0  0
    9.3191    0.7889   -1.1732 O   0  0  0  0  0
    7.7771   -1.0336   -1.4179 C   0  0  0  0  0
    6.4293   -1.0298   -1.4104 C   0  0  0  0  0
    5.9087    0.2711   -1.4319 N   0  0  0  0  0
    5.5186   -2.2214   -1.3022 C   0  0  0  0  0
    5.0306   -2.6001   -2.5086 F   0  0  0  0  0
    6.1213   -3.3100   -0.7599 F   0  0  0  0  0
    4.4460   -1.9417   -0.5127 F   0  0  0  0  0
    8.7788   -2.1254   -1.3176 C   0  0  0  0  0
    9.2250   -2.6266   -2.6707 C   0  0  0  0  0
    8.5409   -3.6807   -3.2974 C   0  0  0  0  0
    8.9739   -4.0914   -4.5422 C   0  0  0  0  0
   10.0425   -3.5036   -5.1774 C   0  0  0  0  0
   10.7319   -2.4620   -4.5893 C   0  0  0  0  0
   10.3172   -2.0165   -3.3296 C   0  0  0  0  0
   12.0692   -1.7157   -5.3673 Cl  0  0  0  0  0
   10.2892   -4.0731   -6.3903 O   0  0  0  0  0
    9.2538   -5.0733   -6.4462 C   0  0  0  0  0
    8.4176   -5.0951   -5.2724 O   0  0  0  0  0
   10.5921    2.3978    4.2603 H   0  0  0  0  0
    9.9107    3.4843    3.0429 H   0  0  0  0  0
   10.3322    1.7771    2.6267 H   0  0  0  0  0
    6.2014    2.0489    4.5105 H   0  0  0  0  0
    4.2251    2.3145    3.0435 H   0  0  0  0  0
    4.5127    2.5655    0.6015 H   0  0  0  0  0
    8.7815    2.2712    1.0759 H   0  0  0  0  0
    7.7711    3.0523   -1.0669 H   0  0  0  0  0
    6.0244    2.9699   -1.3178 H   0  0  0  0  0
    5.1977    0.4124   -0.7066 H   0  0  0  0  0
    8.3857   -2.9659   -0.7346 H   0  0  0  0  0
    9.6548   -1.7914   -0.7469 H   0  0  0  0  0
    7.6943   -4.1726   -2.8283 H   0  0  0  0  0
   10.8425   -1.1890   -2.8531 H   0  0  0  0  0
    8.6241   -4.8784   -7.3222 H   0  0  0  0  0
    9.7216   -6.0576   -6.5619 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
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 13 14  2  0  0  0
 13 20  1  0  0  0
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 14 16  1  0  0  0
 15 40  1  0  0  0
 16 19  1  0  0  0
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 16 17  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
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 23 24  2  0  0  0
 24 28  1  0  0  0
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 29 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL285345

>  <PubChem CID>
44276946

>  <Formula>
C20H16ClF3N2O4

>  <Molecular Weight>
440.803000

>  <IUPAC Name>
4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN2C(=O)C(=C(N2)C(F)(F)F)CC3=CC4=C(C(=C3)Cl)OCO4

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2C(=O)C(=C(N2)C(F)(F)F)CC3=CC4=C(C(=C3)Cl)OCO4

>  <InChI Std. ID>
InChI=1S/C20H16ClF3N2O4/c1-28-13-4-2-3-11(5-13)9-26-19(27)14(18(25-26)20(22,23)24)6-12-7-15(21)17-16(8-12)29-10-30-17/h2-5,7-8,25H,6,9-10H2,1H3

>  <InChI Key>
FNTQFPKVSOBPAO-UHFFFAOYSA-N

