
 CHEMBL214914

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.3958   -3.9348   -3.1481 C   0  0  0  0  0
    2.8585   -2.5571   -3.0699 C   0  0  0  0  0
    2.5996   -1.6484   -4.0730 C   0  0  0  0  0
    2.1477   -0.4690   -3.4284 C   0  0  0  0  0
    2.1405   -0.6368   -2.0940 N   0  0  0  0  0
    2.4963   -1.9272   -1.9034 N   0  0  0  0  0
    2.5503   -2.4497   -0.5399 C   0  0  0  0  0
    1.1850   -2.4822    0.1130 C   0  0  0  0  0
    0.3421   -3.6077    0.0236 C   0  0  0  0  0
   -0.9271   -3.5724    0.6169 C   0  0  0  0  0
   -1.3587   -2.4310    1.2981 C   0  0  0  0  0
   -0.5263   -1.3256    1.3827 C   0  0  0  0  0
    0.7321   -1.3391    0.7979 C   0  0  0  0  0
   -0.9432   -0.2329    2.0351 F   0  0  0  0  0
    0.8539   -4.6824   -0.6530 O   0  0  0  0  0
    0.0298   -5.8455   -0.7800 C   0  0  0  0  0
    0.7900   -6.9201   -1.5188 C   0  0  0  0  0
    0.1009   -7.8136   -2.3471 C   0  0  0  0  0
    0.7618   -8.8216   -3.0398 C   0  0  0  0  0
    2.1356   -8.9454   -2.8945 C   0  0  0  0  0
    2.8484   -8.0929   -2.0582 C   0  0  0  0  0
    2.1748   -7.0900   -1.3588 C   0  0  0  0  0
    2.7866   -9.9051   -3.5640 F   0  0  0  0  0
   -1.2287   -7.7059   -2.4808 F   0  0  0  0  0
    1.7534    0.7770   -4.0898 C   0  0  0  0  0
    1.7035    0.9435   -5.3013 O   0  0  0  0  0
    1.4323    1.8021   -3.2620 O   0  0  0  0  0
    3.5945   -4.2192   -4.1866 H   0  0  0  0  0
    2.6806   -4.6507   -2.7408 H   0  0  0  0  0
    4.3365   -4.0171   -2.5943 H   0  0  0  0  0
    2.7314   -1.7969   -5.1365 H   0  0  0  0  0
    3.2331   -1.7991    0.0208 H   0  0  0  0  0
    3.0111   -3.4420   -0.5520 H   0  0  0  0  0
   -1.6122   -4.4123    0.5667 H   0  0  0  0  0
   -2.3419   -2.3964    1.7569 H   0  0  0  0  0
    1.3484   -0.4452    0.8587 H   0  0  0  0  0
   -0.8742   -5.5813   -1.3421 H   0  0  0  0  0
   -0.2360   -6.2380    0.2089 H   0  0  0  0  0
    0.2133   -9.4995   -3.6829 H   0  0  0  0  0
    3.9225   -8.2145   -1.9564 H   0  0  0  0  0
    2.7374   -6.4294   -0.7019 H   0  0  0  0  0
    1.2019    2.5253   -3.8756 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 36  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL214914

>  <PubChem CID>
11406237

>  <Formula>
C19H15F3N2O3

>  <Molecular Weight>
376.335000

>  <IUPAC Name>
1-[[2-[(2,4-difluorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=NN1CC2=C(C=CC(=C2)F)OCC3=C(C=C(C=C3)F)F)C(=O)O

>  <Isomeric SMILES>
CC1=CC(=NN1CC2=C(C=CC(=C2)F)OCC3=C(C=C(C=C3)F)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H15F3N2O3/c1-11-6-17(19(25)26)23-24(11)9-13-7-14(20)4-5-18(13)27-10-12-2-3-15(21)8-16(12)22/h2-8H,9-10H2,1H3,(H,25,26)

>  <InChI Key>
APPPPSTYYVIZQT-UHFFFAOYSA-N

