
 CHEMBL608129

 35 36  0  0  0  0  0  0  0  0999 V2000
    0.9043   -0.0519   -0.1313 C   0  0  0  0  0
    2.4317    0.0292    0.0271 C   0  0  0  0  0
    3.0700   -0.5696   -1.2360 C   0  0  0  0  0
    2.8969    1.4987    0.3044 C   0  0  0  0  0
    2.2806    2.0342    1.5891 C   0  0  0  0  0
    2.5856    1.4608    2.8353 C   0  0  0  0  0
    2.0185    1.9632    4.0085 C   0  0  0  0  0
    1.1506    3.0499    3.9465 C   0  0  0  0  0
    0.8437    3.6385    2.7219 C   0  0  0  0  0
    1.4055    3.1325    1.5468 C   0  0  0  0  0
    0.4541    3.6720    5.3918 Cl  0  0  0  0  0
    4.3803    1.5576    0.3459 N   0  0  0  0  0
    5.1269    3.0872    0.2836 S   0  0  0  0  0
    4.6468    3.9100    1.3704 O   0  0  0  0  0
    6.5384    2.8125    0.1013 O   0  0  0  0  0
    4.6261    3.9115   -1.2191 C   0  0  0  0  0
    3.8694    3.3951   -2.1737 N   0  0  0  0  0
    3.7012    4.3423   -3.1662 C   0  0  0  0  0
    4.3388    5.5480   -2.9592 C   0  0  0  0  0
    5.1802    5.5101   -1.4636 S   0  0  0  0  0
    0.3840    0.2567    0.7802 H   0  0  0  0  0
    0.5898   -1.0792   -0.3459 H   0  0  0  0  0
    0.5597    0.5837   -0.9544 H   0  0  0  0  0
    2.7167   -0.6151    0.8690 H   0  0  0  0  0
    2.9538    0.0982   -2.0960 H   0  0  0  0  0
    2.6093   -1.5312   -1.4894 H   0  0  0  0  0
    4.1365   -0.7676   -1.0927 H   0  0  0  0  0
    2.5449    2.0977   -0.5415 H   0  0  0  0  0
    3.2821    0.6272    2.8989 H   0  0  0  0  0
    2.2675    1.5102    4.9639 H   0  0  0  0  0
    0.1767    4.4950    2.6759 H   0  0  0  0  0
    1.1641    3.6122    0.6007 H   0  0  0  0  0
    4.8460    0.9744   -0.3461 H   0  0  0  0  0
    3.0977    4.1018   -4.0340 H   0  0  0  0  0
    4.3519    6.4228   -3.5940 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 13  1  0  0  0
 12 33  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608129

>  <PubChem CID>
46226105

>  <Formula>
C13H15ClN2O2S2

>  <Molecular Weight>
330.845000

>  <IUPAC Name>
N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-1,3-thiazole-2-sulfonamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)NS(=O)(=O)C2=NC=CS2

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)NS(=O)(=O)C2=NC=CS2

>  <InChI Std. ID>
InChI=1S/C13H15ClN2O2S2/c1-9(2)12(10-3-5-11(14)6-4-10)16-20(17,18)13-15-7-8-19-13/h3-9,12,16H,1-2H3/t12-/m0/s1

>  <InChI Key>
ANVFXULCLQTBRH-LBPRGKRZSA-N

