
 CHEMBL594740

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.3020    0.5958   -0.9737 C   0  0  0  0  0
   -0.4774   -0.6728   -0.8501 C   0  0  0  0  0
    0.9501   -0.6163   -0.3035 C   0  0  0  0  0
    2.0231   -1.3841   -1.0718 C   0  0  0  0  0
    3.1795   -0.7497   -1.5607 C   0  0  0  0  0
    4.1639   -1.4628   -2.2534 C   0  0  0  0  0
    4.0057   -2.8281   -2.4701 C   0  0  0  0  0
    2.8764   -3.4855   -1.9949 C   0  0  0  0  0
    1.9001   -2.7678   -1.2979 C   0  0  0  0  0
    5.2125   -3.7047   -3.3263 Cl  0  0  0  0  0
    1.0995   -0.6082    1.2023 C   0  0  0  0  0
    0.5879   -1.5060    1.8552 O   0  0  0  0  0
    1.8305    0.4625    1.6543 N   0  0  0  0  0
    2.0716    0.6831    2.9787 C   0  0  0  0  0
    1.7078   -0.0176    4.0230 N   0  0  0  0  0
    2.1775    0.6015    5.1670 C   0  0  0  0  0
    2.8798    1.7596    4.9465 C   0  0  0  0  0
    2.9794    2.1021    3.2874 S   0  0  0  0  0
    3.4008    2.4970    5.8903 F   0  0  0  0  0
    0.6262    0.8842   -1.9679 H   0  0  0  0  0
   -0.0192    1.4310   -0.3607 H   0  0  0  0  0
   -0.6713   -1.2401   -1.7536 H   0  0  0  0  0
   -1.2915   -0.7119   -0.1331 H   0  0  0  0  0
    3.3211    0.3170   -1.4045 H   0  0  0  0  0
    5.0479   -0.9475   -2.6192 H   0  0  0  0  0
    2.7482   -4.5527   -2.1556 H   0  0  0  0  0
    1.0265   -3.2969   -0.9172 H   0  0  0  0  0
    2.2045    1.1296    0.9997 H   0  0  0  0  0
    1.9753    0.1628    6.1356 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 27  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594740

>  <PubChem CID>
46226359

>  <Formula>
C13H10ClFN2OS

>  <Molecular Weight>
296.744000

>  <IUPAC Name>
1-(4-chlorophenyl)-N-(5-fluoro-1,3-thiazol-2-yl)cyclopropane-1-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1(C2=CC=C(C=C2)Cl)C(=O)NC3=NC=C(S3)F

>  <Isomeric SMILES>
C1CC1(C2=CC=C(C=C2)Cl)C(=O)NC3=NC=C(S3)F

>  <InChI Std. ID>
InChI=1S/C13H10ClFN2OS/c14-9-3-1-8(2-4-9)13(5-6-13)11(18)17-12-16-7-10(15)19-12/h1-4,7H,5-6H2,(H,16,17,18)

>  <InChI Key>
FVCVNYALLPBLEP-UHFFFAOYSA-N

