
 CHEMBL611339

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.2870   -1.3034    1.2425 C   0  0  0  0  0
    2.0487   -0.1534    0.2586 C   0  0  0  0  0
    0.5448    0.0074    0.0095 C   0  0  0  0  0
    2.7323    1.1849    0.6702 C   0  0  0  0  0
    2.1505    1.8407    1.9287 C   0  0  0  0  0
    2.5446    1.5087    3.2323 C   0  0  0  0  0
    1.9628    2.1356    4.3402 C   0  0  0  0  0
    0.9643    3.0879    4.1580 C   0  0  0  0  0
    0.5447    3.4250    2.8764 C   0  0  0  0  0
    1.1370    2.8089    1.7720 C   0  0  0  0  0
    0.2411    3.8468    5.5218 Cl  0  0  0  0  0
    4.2671    1.0199    0.6556 C   0  0  0  0  0
    4.9155    0.7418    1.6732 O   0  0  0  0  0
    4.9894    1.0856   -0.4998 N   0  0  0  0  0
    4.5631    1.4267   -1.7479 C   0  0  0  0  0
    3.3700    1.7747   -2.1587 N   0  0  0  0  0
    3.4265    2.0765   -3.5090 C   0  0  0  0  0
    4.6642    1.9177   -4.0790 C   0  0  0  0  0
    5.8005    1.4027   -2.9307 S   0  0  0  0  0
    5.1171    2.1786   -5.7079 Cl  0  0  0  0  0
    3.3546   -1.5107    1.3620 H   0  0  0  0  0
    1.8193   -2.2237    0.8736 H   0  0  0  0  0
    1.8622   -1.0949    2.2286 H   0  0  0  0  0
    2.4897   -0.4714   -0.6955 H   0  0  0  0  0
   -0.0034    0.1951    0.9387 H   0  0  0  0  0
    0.1305   -0.9038   -0.4353 H   0  0  0  0  0
    0.3472    0.8321   -0.6833 H   0  0  0  0  0
    2.5093    1.9187   -0.1078 H   0  0  0  0  0
    3.3114    0.7584    3.4130 H   0  0  0  0  0
    2.2946    1.8710    5.3406 H   0  0  0  0  0
   -0.2412    4.1605    2.7272 H   0  0  0  0  0
    0.7895    3.0844    0.7772 H   0  0  0  0  0
    5.9763    0.9009   -0.3878 H   0  0  0  0  0
    2.5308    2.4057   -4.0210 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL611339

>  <PubChem CID>
46226253

>  <Formula>
C14H14Cl2N2OS

>  <Molecular Weight>
329.239000

>  <IUPAC Name>
(2S)-2-(4-chlorophenyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-methylbutanamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)Cl

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)Cl

>  <InChI Std. ID>
InChI=1S/C14H14Cl2N2OS/c1-8(2)12(9-3-5-10(15)6-4-9)13(19)18-14-17-7-11(16)20-14/h3-8,12H,1-2H3,(H,17,18,19)/t12-/m0/s1

>  <InChI Key>
CPDXIHHGJDEMTJ-LBPRGKRZSA-N

