
 CHEMBL593120

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.5224   -0.2663    0.3892 C   0  0  0  0  0
    2.0489   -0.3538    0.2476 C   0  0  0  0  0
    2.3732   -0.9614   -1.1252 C   0  0  0  0  0
    2.7242    1.0380    0.4249 C   0  0  0  0  0
    2.3570    1.7403    1.7334 C   0  0  0  0  0
    1.8123    3.0355    1.6905 C   0  0  0  0  0
    1.4295    3.6874    2.8646 C   0  0  0  0  0
    1.5947    3.0532    4.0928 C   0  0  0  0  0
    2.1508    1.7782    4.1576 C   0  0  0  0  0
    2.5347    1.1259    2.9831 C   0  0  0  0  0
    1.1058    3.8495    5.5376 Cl  0  0  0  0  0
    4.2508    0.9102    0.3019 C   0  0  0  0  0
    4.9205    0.2666    1.1166 O   0  0  0  0  0
    4.9221    1.4824   -0.7594 N   0  0  0  0  0
    4.5027    2.0880   -1.9080 C   0  0  0  0  0
    3.2921    2.3234   -2.2690 N   0  0  0  0  0
    3.3019    2.9410   -3.6119 C   0  0  0  0  0
    4.6323    3.6400   -3.8484 C   0  0  0  0  0
    5.7941    2.5923   -2.9499 S   0  0  0  0  0
    0.2279    0.0159    1.4044 H   0  0  0  0  0
    0.0549   -1.2336    0.1764 H   0  0  0  0  0
    0.1030    0.4707   -0.3045 H   0  0  0  0  0
    2.4224   -1.0489    1.0103 H   0  0  0  0  0
    2.0287   -0.3127   -1.9376 H   0  0  0  0  0
    1.8831   -1.9340   -1.2435 H   0  0  0  0  0
    3.4479   -1.1251   -1.2500 H   0  0  0  0  0
    2.3315    1.6703   -0.3680 H   0  0  0  0  0
    1.6687    3.5423    0.7376 H   0  0  0  0  0
    0.9985    4.6834    2.8121 H   0  0  0  0  0
    2.2866    1.2843    5.1158 H   0  0  0  0  0
    2.9736    0.1319    3.0528 H   0  0  0  0  0
    5.9211    1.3410   -0.7008 H   0  0  0  0  0
    3.1247    2.1607   -4.3628 H   0  0  0  0  0
    2.4789    3.6595   -3.6899 H   0  0  0  0  0
    4.6323    4.6366   -3.3959 H   0  0  0  0  0
    4.8769    3.7242   -4.9098 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 31  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL593120

>  <PubChem CID>
2520490

>  <Formula>
C14H17ClN2OS

>  <Molecular Weight>
296.813000

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

>  <XlogP>
3.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NCCS2

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NCCS2

>  <InChI Std. ID>
InChI=1S/C14H17ClN2OS/c1-9(2)12(10-3-5-11(15)6-4-10)13(18)17-14-16-7-8-19-14/h3-6,9,12H,7-8H2,1-2H3,(H,16,17,18)/t12-/m0/s1

>  <InChI Key>
BDZXBWOFMCKTQQ-LBPRGKRZSA-N

