
 CHEMBL285605

 49 52  0  0  0  0  0  0  0  0999 V2000
    7.5403    6.4882   -4.2878 C   0  0  0  0  0
    6.9213    5.3749   -3.6549 O   0  0  0  0  0
    7.6643    4.7056   -2.7208 C   0  0  0  0  0
    8.9891    4.9767   -2.3790 C   0  0  0  0  0
    9.6336    4.2058   -1.4085 C   0  0  0  0  0
    8.9563    3.1683   -0.7695 C   0  0  0  0  0
    7.6205    2.8925   -1.0890 C   0  0  0  0  0
    6.9902    3.6621   -2.0787 C   0  0  0  0  0
    6.8801    1.7736   -0.3989 C   0  0  0  0  0
    7.0457    0.5118   -1.0911 N   0  0  0  0  0
    8.0689   -0.3799   -0.8101 C   0  0  0  0  0
    9.1179   -0.1748   -0.2235 O   0  0  0  0  0
    7.6262   -1.7082   -1.3092 C   0  0  0  0  0
    6.3332   -1.5413   -1.6553 C   0  0  0  0  0
    5.9135   -0.2164   -1.4882 N   0  0  0  0  0
    5.3947   -2.5741   -2.2425 C   0  0  0  0  0
    4.3871   -3.1077   -1.2092 C   0  0  0  0  0
    3.5449   -4.0225   -1.7536 F   0  0  0  0  0
    5.0083   -3.7182   -0.1675 F   0  0  0  0  0
    3.6107   -2.1254   -0.6874 F   0  0  0  0  0
    4.7255   -2.0120   -3.2964 F   0  0  0  0  0
    6.0953   -3.6180   -2.7789 F   0  0  0  0  0
    8.5341   -2.8876   -1.2975 C   0  0  0  0  0
    9.3731   -3.0279   -2.5518 C   0  0  0  0  0
    9.3107   -4.2097   -3.3108 C   0  0  0  0  0
   10.0952   -4.3036   -4.4431 C   0  0  0  0  0
   10.9248   -3.2824   -4.8388 C   0  0  0  0  0
   11.0275   -2.1152   -4.1178 C   0  0  0  0  0
   10.2512   -1.9945   -2.9602 C   0  0  0  0  0
   11.6013   -3.5733   -5.9811 O   0  0  0  0  0
   11.0881   -4.8902   -6.2702 C   0  0  0  0  0
   10.1508   -5.3713   -5.2842 O   0  0  0  0  0
    6.8172    6.9200   -4.9862 H   0  0  0  0  0
    8.4163    6.1774   -4.8664 H   0  0  0  0  0
    7.8015    7.2617   -3.5581 H   0  0  0  0  0
    9.5518    5.7744   -2.8517 H   0  0  0  0  0
   10.6692    4.4128   -1.1508 H   0  0  0  0  0
    9.4776    2.5703   -0.0238 H   0  0  0  0  0
    5.9583    3.4558   -2.3548 H   0  0  0  0  0
    5.8128    2.0181   -0.3378 H   0  0  0  0  0
    7.2421    1.6653    0.6305 H   0  0  0  0  0
    5.4691    0.1565   -2.3369 H   0  0  0  0  0
    7.9394   -3.7973   -1.1467 H   0  0  0  0  0
    9.2085   -2.8439   -0.4325 H   0  0  0  0  0
    8.6664   -5.0371   -3.0287 H   0  0  0  0  0
   11.6906   -1.3176   -4.4337 H   0  0  0  0  0
   10.3410   -1.0826   -2.3728 H   0  0  0  0  0
   10.5864   -4.8639   -7.2447 H   0  0  0  0  0
   11.9299   -5.5895   -6.3277 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 15  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 42  1  0  0  0
 16 22  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 32  1  0  0  0
 26 27  2  0  0  0
 27 30  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 48  1  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL285605

>  <PubChem CID>
44213279

>  <Formula>
C21H17F5N2O4

>  <Molecular Weight>
456.369000

>  <IUPAC Name>
4-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazol-3-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C21H17F5N2O4/c1-30-14-4-2-3-13(7-14)10-28-19(29)15(18(27-28)20(22,23)21(24,25)26)8-12-5-6-16-17(9-12)32-11-31-16/h2-7,9,27H,8,10-11H2,1H3

>  <InChI Key>
GMLUFYKKSDCOBG-UHFFFAOYSA-N

