
 CHEMBL290842

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.8318   -0.6619   -0.5682 C   0  0  0  0  0
    2.4710    0.2979    0.5523 C   0  0  0  0  0
    2.8390    1.7015    0.1573 C   0  0  0  0  0
    2.0196    2.7714    0.5582 C   0  0  0  0  0
    2.3346    4.0757    0.1849 C   0  0  0  0  0
    3.4641    4.3245   -0.5858 C   0  0  0  0  0
    4.2808    3.2717   -0.9921 C   0  0  0  0  0
    3.9962    1.9465   -0.6057 C   0  0  0  0  0
    4.9501    0.8218   -1.0067 C   0  0  0  0  0
    4.3262   -0.6361   -0.9285 C   0  0  0  0  0
    5.0576   -1.6832   -0.1565 N   0  0  0  0  0
    5.6727   -1.2100    1.0866 C   0  0  0  0  0
    6.5700   -0.0658    0.7688 C   0  0  0  0  0
    6.2346    0.8625   -0.2010 C   0  0  0  0  0
    7.4699    2.0195   -0.4396 S   0  0  0  0  0
    8.3926    1.3584    0.8126 C   0  0  0  0  0
    7.8310    0.2411    1.3710 C   0  0  0  0  0
    9.8855    2.0863    1.2478 Cl  0  0  0  0  0
    3.7725    5.6090   -0.9359 O   0  0  0  0  0
    1.5419    5.1192    0.5706 O   0  0  0  0  0
    2.2563   -0.3941   -1.4662 H   0  0  0  0  0
    2.5109   -1.6778   -0.3063 H   0  0  0  0  0
    1.3909    0.2293    0.7299 H   0  0  0  0  0
    2.9694    0.0384    1.4904 H   0  0  0  0  0
    1.1340    2.5733    1.1561 H   0  0  0  0  0
    5.1504    3.4769   -1.6087 H   0  0  0  0  0
    5.2137    0.9800   -2.0634 H   0  0  0  0  0
    4.3614   -1.0195   -1.9595 H   0  0  0  0  0
    5.8125   -2.0371   -0.7462 H   0  0  0  0  0
    6.2522   -2.0346    1.5231 H   0  0  0  0  0
    4.9210   -0.9235    1.8261 H   0  0  0  0  0
    8.2938   -0.3292    2.1684 H   0  0  0  0  0
    4.6714    5.6277   -1.2987 H   0  0  0  0  0
    0.7944    4.7766    1.0827 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 32  1  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL290842

>  <PubChem CID>
10518837

>  <Formula>
C15H14ClNO2S

>  <Molecular Weight>
307.792000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC(=C(C=C2C3C1NCC4=C3SC(=C4)Cl)O)O

>  <Isomeric SMILES>
C1CC2=CC(=C(C=C2[C@H]3[C@H]1NCC4=C3SC(=C4)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C15H14ClNO2S/c16-13-4-8-6-17-10-2-1-7-3-11(18)12(19)5-9(7)14(10)15(8)20-13/h3-5,10,14,17-19H,1-2,6H2/t10-,14-/m0/s1

>  <InChI Key>
IFZPBOWTIKDDCU-HZMBPMFUSA-N

