
 MLS-0437448.0001

 28 29  0  0  0  0  0  0  0  0999 V2000
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   -0.6431   -1.2610    0.9067 C   0  0  0  0  0
    0.7191   -1.1199    0.6270 C   0  0  0  0  0
    1.2232    0.0753    0.0919 C   0  0  0  0  0
    0.3276    1.1232   -0.1592 C   0  0  0  0  0
   -1.0325    0.9872    0.1350 C   0  0  0  0  0
    2.6486    0.2088   -0.2201 C   0  0  0  0  0
    3.5589    1.2538   -0.1119 C   0  0  0  0  0
    4.7688    0.7295   -0.6235 C   0  0  0  0  0
    4.6553   -0.5375   -1.0195 N   0  0  0  0  0
    3.3688   -0.8232   -0.7779 N   0  0  0  0  0
    3.3312    2.5779    0.4129 C   0  0  0  0  0
    4.2581    3.4694    0.2668 N   0  0  0  0  0
    3.9534    4.7094    0.7601 N   0  0  0  0  0
    4.8337    5.7501    0.6516 C   0  0  0  0  0
    4.4723    7.2732    1.1987 S   0  0  0  0  0
    6.0189    5.4579    0.0688 N   0  0  0  0  0
   -2.5770   -0.3127    0.8866 H   0  0  0  0  0
   -1.0201   -2.1951    1.3167 H   0  0  0  0  0
    1.3783   -1.9574    0.8460 H   0  0  0  0  0
    0.6670    2.0529   -0.6088 H   0  0  0  0  0
   -1.7153    1.8109   -0.0610 H   0  0  0  0  0
    5.7272    1.2260   -0.7131 H   0  0  0  0  0
    3.0305   -1.7453   -1.0304 H   0  0  0  0  0
    2.3728    2.7938    0.9138 H   0  0  0  0  0
    3.0510    4.8943    1.1879 H   0  0  0  0  0
    6.1608    4.5066   -0.2472 H   0  0  0  0  0
    6.7350    6.1574   -0.0598 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
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 17 28  1  0  0  0
M  END

>  <Chemical Name>
MLS-0437448.0001

>  <PubChem CID>
135446678

>  <Formula>
C11H11N5S

>  <Molecular Weight>
245.304000

>  <IUPAC Name>
[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=C(C=NN2)C=NNC(=S)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=C(C=NN2)/C=N/NC(=S)N

>  <InChI Std. ID>
InChI=1S/C11H11N5S/c12-11(17)16-14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H3,12,16,17)/b14-7+

>  <InChI Key>
CNUFVDRGRFSWEU-VGOFMYFVSA-N

