
 CHEMBL377130

 46 48  0  0  0  0  0  0  0  0999 V2000
    5.9987   -0.6077   -3.4161 C   0  0  0  0  0
    5.1841   -0.6096   -2.1176 C   0  0  0  0  0
    5.8244   -1.5401   -1.0847 C   0  0  0  0  0
    4.9149    0.7768   -1.5517 C   0  0  0  0  0
    3.7930    1.1516   -0.8932 C   0  0  0  0  0
    4.0068    2.5995   -0.5769 C   0  0  0  0  0
    3.3213    3.2517    0.1950 O   0  0  0  0  0
    5.1867    3.0016   -1.1915 N   0  0  0  0  0
    5.8336    1.8381   -1.7044 N   0  0  0  0  0
    7.2262    1.7091   -1.2508 C   0  0  0  0  0
    5.5282    4.2712   -1.6473 C   0  0  0  0  0
    6.6644    4.5743   -2.1935 N   0  0  0  0  0
    6.7048    6.0373   -2.4170 C   0  0  0  0  0
    5.3016    6.5548   -2.6698 C   0  0  0  0  0
    4.3491    5.5619   -1.5166 S   0  0  0  0  0
    2.7090    0.3663   -0.5714 N   0  0  0  0  0
    1.5307    0.5799    0.1111 C   0  0  0  0  0
    0.7307   -0.3522    0.1520 O   0  0  0  0  0
    1.3519    1.7959    0.6893 N   0  0  0  0  0
    0.2651    2.3309    1.3978 C   0  0  0  0  0
   -0.9144    1.6495    1.6820 C   0  0  0  0  0
   -1.9398    2.2973    2.3843 C   0  0  0  0  0
   -1.7847    3.6216    2.7963 C   0  0  0  0  0
   -0.6095    4.3092    2.5206 C   0  0  0  0  0
    0.4109    3.6617    1.8264 C   0  0  0  0  0
   -3.0520    4.4144    3.6472 Cl  0  0  0  0  0
    5.5355    0.0348   -4.1722 H   0  0  0  0  0
    6.0573   -1.6204   -3.8316 H   0  0  0  0  0
    7.0265   -0.2685   -3.2603 H   0  0  0  0  0
    4.2166   -1.0547   -2.3865 H   0  0  0  0  0
    6.8324   -1.2177   -0.8087 H   0  0  0  0  0
    5.9051   -2.5577   -1.4835 H   0  0  0  0  0
    5.2215   -1.5920   -0.1717 H   0  0  0  0  0
    7.3227    0.9371   -0.4816 H   0  0  0  0  0
    7.6103    2.6323   -0.8042 H   0  0  0  0  0
    7.8738    1.4567   -2.0941 H   0  0  0  0  0
    7.1461    6.5186   -1.5334 H   0  0  0  0  0
    7.3545    6.2663   -3.2670 H   0  0  0  0  0
    4.9794    6.3372   -3.6930 H   0  0  0  0  0
    5.2011    7.6253   -2.4752 H   0  0  0  0  0
    2.7250   -0.5881   -0.9106 H   0  0  0  0  0
    2.1270    2.4403    0.6143 H   0  0  0  0  0
   -1.0617    0.6199    1.3714 H   0  0  0  0  0
   -2.8589    1.7614    2.6034 H   0  0  0  0  0
   -0.4769    5.3410    2.8331 H   0  0  0  0  0
    1.3240    4.2155    1.6124 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
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 13 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL377130

>  <PubChem CID>
44413507

>  <Formula>
C17H20ClN5O2S

>  <Molecular Weight>
393.890000

>  <IUPAC Name>
1-(4-chlorophenyl)-3-[1-(4,5-dihydro-1,3-thiazol-2-yl)-2-methyl-5-oxo-3-propan-2-ylpyrazol-4-yl]urea

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1=C(C(=O)N(N1C)C2=NCCS2)NC(=O)NC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CC(C)C1=C(C(=O)N(N1C)C2=NCCS2)NC(=O)NC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C17H20ClN5O2S/c1-10(2)14-13(15(24)23(22(14)3)17-19-8-9-26-17)21-16(25)20-12-6-4-11(18)5-7-12/h4-7,10H,8-9H2,1-3H3,(H2,20,21,25)

>  <InChI Key>
AZACRNWMNWJCAN-UHFFFAOYSA-N

