
 MLS000834951

 37 38  0  0  0  0  0  0  0  0999 V2000
    5.5014   -2.0283    2.4919 C   0  0  0  0  0
    5.7180   -0.9686    1.5356 N   0  0  0  0  0
    5.1531   -0.8587    0.2972 C   0  0  0  0  0
    4.1447   -1.9645   -0.4384 S   0  0  0  0  0
    5.4667    0.3044   -0.3636 N   0  0  0  0  0
    6.2790    1.2680    0.1792 N   0  0  0  0  0
    6.3296    2.3528   -0.5262 C   0  0  0  0  0
    7.1230    3.4767   -0.1214 C   0  0  0  0  0
    6.6722    4.7750    0.0976 C   0  0  0  0  0
    7.8039    5.4686    0.5530 C   0  0  0  0  0
    8.8750    4.6891    0.6603 N   0  0  0  0  0
    8.4817    3.4778    0.1731 N   0  0  0  0  0
    9.4695    2.4651    0.0208 C   0  0  0  0  0
    9.3414    1.4251   -0.9031 C   0  0  0  0  0
   10.3169    0.4355   -1.0064 C   0  0  0  0  0
   11.4427    0.5004   -0.1977 C   0  0  0  0  0
   11.6197    1.5476    0.6977 C   0  0  0  0  0
   10.6390    2.5365    0.8026 C   0  0  0  0  0
   12.3837   -0.4468   -0.2983 F   0  0  0  0  0
    8.3428    1.3968   -1.7963 F   0  0  0  0  0
    5.3334    5.3223   -0.0256 C   0  0  0  0  0
    5.0926    6.5157    0.1022 O   0  0  0  0  0
    4.3895    4.3698   -0.2685 O   0  0  0  0  0
    3.0412    4.8435   -0.2816 C   0  0  0  0  0
    6.1015   -1.8246    3.3812 H   0  0  0  0  0
    5.7999   -2.9846    2.0541 H   0  0  0  0  0
    4.4418   -2.0626    2.7607 H   0  0  0  0  0
    6.2682   -0.1556    1.7963 H   0  0  0  0  0
    5.0534    0.4347   -1.2827 H   0  0  0  0  0
    5.7304    2.4766   -1.4472 H   0  0  0  0  0
    7.8779    6.5094    0.8473 H   0  0  0  0  0
   10.2086   -0.3669   -1.7274 H   0  0  0  0  0
   12.5169    1.5899    1.3083 H   0  0  0  0  0
   10.7900    3.3485    1.5133 H   0  0  0  0  0
    2.3824    3.9825   -0.1367 H   0  0  0  0  0
    2.8211    5.2942   -1.2528 H   0  0  0  0  0
    2.8515    5.5544    0.5289 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 35  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
M  END

>  <Chemical Name>
MLS000834951

>  <PubChem CID>
9581008

>  <Formula>
C14H13F2N5O2S

>  <Molecular Weight>
353.348000

>  <IUPAC Name>
methyl 1-(2,4-difluorophenyl)-5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]pyrazole-4-carboxylate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=S)NN=CC1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC

>  <Isomeric SMILES>
CNC(=S)N/N=C/C1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C14H13F2N5O2S/c1-17-14(24)20-18-7-12-9(13(22)23-2)6-19-21(12)11-4-3-8(15)5-10(11)16/h3-7H,1-2H3,(H2,17,20,24)/b18-7+

>  <InChI Key>
CZWSVMYPLKKOOE-CNHKJKLMSA-N

