
 CHEMBL2092887

 40 40  0  0  0  0  0  0  0  0999 V2000
    1.0426    3.2929   -3.0504 C   0  0  0  0  0
    1.8407    1.9831   -2.9662 C   0  0  0  0  0
    1.7423    1.2232   -4.2942 C   0  0  0  0  0
    3.3176    2.2533   -2.6170 C   0  0  0  0  0
    3.4224    2.9566   -1.3297 N   0  0  0  0  0
    4.8124    3.2511   -0.9367 C   0  0  0  0  0
    4.8045    3.9574    0.4535 C   0  0  0  0  0
    3.8623    5.1933    0.5137 C   0  0  0  0  0
    4.2263    6.3116   -0.8698 S   0  0  0  0  0
    2.9376    6.8096   -1.5409 O   0  0  0  0  0
    4.8885    7.6078   -0.3795 O   0  0  0  0  0
    5.2553    5.4999   -2.0466 C   0  0  0  0  0
    5.5060    4.1379   -1.9627 C   0  0  0  0  0
    6.4856    3.6939   -2.8983 C   0  0  0  0  0
    6.9721    4.7301   -3.7047 C   0  0  0  0  0
    6.2148    6.1325   -3.2342 S   0  0  0  0  0
    8.2091    4.5822   -4.9854 S   0  0  0  0  0
    7.7913    3.6365   -6.1211 O   0  0  0  0  0
    8.4390    5.9002   -5.7405 O   0  0  0  0  0
    9.8216    4.0503   -4.5049 N   0  0  0  0  0
    1.1106    2.7599    1.8712 Cl  0  0  0  0  0
    1.0705    3.8315   -2.0792 H   0  0  0  0  0
   -0.0212    3.0783   -3.2878 H   0  0  0  0  0
    1.4587    3.9573   -3.8380 H   0  0  0  0  0
    1.3933    1.3482   -2.1696 H   0  0  0  0  0
    2.1741    1.8237   -5.1240 H   0  0  0  0  0
    0.6800    1.0000   -4.5308 H   0  0  0  0  0
    2.2913    0.2597   -4.2271 H   0  0  0  0  0
    3.7622    2.8689   -3.4289 H   0  0  0  0  0
    3.8681    1.2869   -2.5615 H   0  0  0  0  0
    2.9946    2.3480   -0.5923 H   0  0  0  0  0
    5.3809    2.2964   -0.8626 H   0  0  0  0  0
    4.4659    3.2421    1.2341 H   0  0  0  0  0
    5.8454    4.2597    0.7038 H   0  0  0  0  0
    3.9781    5.7144    1.4869 H   0  0  0  0  0
    2.8072    4.8639    0.4111 H   0  0  0  0  0
    6.8195    2.6675   -2.9779 H   0  0  0  0  0
   10.2495    4.8046   -3.9227 H   0  0  0  0  0
    9.7124    3.1988   -3.9099 H   0  0  0  0  0
    0.8762    3.9358    2.5457 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2092887

>  <PubChem CID>
70684962

>  <Formula>
C11H19ClN2O4S3

>  <Molecular Weight>
374.913000

>  <IUPAC Name>
(4R)-4-(2-methylpropylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CNC1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N.Cl

>  <Isomeric SMILES>
CC(C)CN[C@@H]1CCS(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N.Cl

>  <InChI Std. ID>
InChI=1S/C11H18N2O4S3.ClH/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17;/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17);1H/t9-;/m1./s1

>  <InChI Key>
VYZDSLFBCSLIEA-SBSPUUFOSA-N

