
 CHEMBL283037

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.7660    3.1915    1.9282 C   0  0  0  0  0
    3.7344    2.7951    2.8933 O   0  0  0  0  0
    5.0183    2.6672    2.4378 C   0  0  0  0  0
    6.0020    2.7104    3.4271 C   0  0  0  0  0
    7.3502    2.5915    3.0903 C   0  0  0  0  0
    7.7250    2.4201    1.7579 C   0  0  0  0  0
    6.7491    2.3650    0.7515 C   0  0  0  0  0
    5.3925    2.4765    1.1060 C   0  0  0  0  0
    7.1401    2.1568   -0.6934 C   0  0  0  0  0
    7.2003    0.7405   -1.0330 N   0  0  0  0  0
    8.3255   -0.0504   -1.0441 C   0  0  0  0  0
    7.8652   -1.3389   -1.3131 C   0  0  0  0  0
    6.4454   -1.1870   -1.5243 C   0  0  0  0  0
    6.0767    0.1035   -1.4048 N   0  0  0  0  0
    5.4157   -2.2509   -1.8385 C   0  0  0  0  0
    4.3991   -2.2739   -0.9344 F   0  0  0  0  0
    4.8478   -2.0628   -3.0625 F   0  0  0  0  0
    5.9325   -3.5095   -1.8567 F   0  0  0  0  0
    8.6238   -2.6270   -1.3590 C   0  0  0  0  0
    8.6798   -3.2292    0.0363 C   0  0  0  0  0
    8.7958   -4.6294    0.1424 C   0  0  0  0  0
    8.9470   -5.1922    1.3958 C   0  0  0  0  0
    8.9948   -4.4236    2.5340 C   0  0  0  0  0
    8.8901   -3.0549    2.4864 C   0  0  0  0  0
    8.7414   -2.4607    1.2292 C   0  0  0  0  0
    9.1646   -5.1673    3.6602 O   0  0  0  0  0
    9.2194   -6.4950    3.0979 C   0  0  0  0  0
    9.0861   -6.5171    1.6602 O   0  0  0  0  0
    9.4960    0.5169   -0.7263 O   0  0  0  0  0
   10.6994   -0.1963   -0.9822 C   0  0  0  0  0
   11.8690    0.6155   -0.4308 C   0  0  0  0  0
   13.0986   -0.0265   -0.7344 O   0  0  0  0  0
    1.8280    3.3839    2.4572 H   0  0  0  0  0
    2.5788    2.3946    1.2026 H   0  0  0  0  0
    3.0642    4.1195    1.4287 H   0  0  0  0  0
    5.7131    2.8428    4.4667 H   0  0  0  0  0
    8.1064    2.6309    3.8706 H   0  0  0  0  0
    8.7780    2.3223    1.5114 H   0  0  0  0  0
    4.6439    2.3874    0.3240 H   0  0  0  0  0
    8.1147    2.6114   -0.9045 H   0  0  0  0  0
    6.4169    2.6283   -1.3692 H   0  0  0  0  0
    9.6349   -2.4953   -1.7495 H   0  0  0  0  0
    8.1369   -3.3240   -2.0514 H   0  0  0  0  0
    8.7801   -5.2685   -0.7342 H   0  0  0  0  0
    8.9332   -2.4579    3.3882 H   0  0  0  0  0
    8.6816   -1.3758    1.2062 H   0  0  0  0  0
   10.1793   -6.9494    3.3693 H   0  0  0  0  0
    8.4107   -7.0934    3.5359 H   0  0  0  0  0
   10.8255   -0.3569   -2.0600 H   0  0  0  0  0
   10.7109   -1.1632   -0.4756 H   0  0  0  0  0
   11.7751    0.7101    0.6562 H   0  0  0  0  0
   11.8735    1.6246   -0.8529 H   0  0  0  0  0
   13.8036    0.4930   -0.3104 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 28  1  0  0  0
 22 23  2  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 49  1  0  0  0
 30 50  1  0  0  0
 31 32  1  0  0  0
 31 51  1  0  0  0
 31 52  1  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL283037

>  <PubChem CID>
44277130

>  <Formula>
C22H21F3N2O5

>  <Molecular Weight>
450.414000

>  <IUPAC Name>
2-[4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxyethanol

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C22H21F3N2O5/c1-29-16-4-2-3-15(9-16)12-27-21(30-8-7-28)17(20(26-27)22(23,24)25)10-14-5-6-18-19(11-14)32-13-31-18/h2-6,9,11,28H,7-8,10,12-13H2,1H3

>  <InChI Key>
CTVCWMDGTLMFFO-UHFFFAOYSA-N

