
 SCHEMBL3309198

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.5982    0.4713    0.5446 C   0  0  0  0  0
    1.9894    0.4782   -0.0308 C   0  0  0  0  0
    2.2061    1.3938   -1.0833 C   0  0  0  0  0
    3.3911    1.3980   -1.8066 C   0  0  0  0  0
    4.3741    0.4704   -1.4980 C   0  0  0  0  0
    4.2080   -0.4267   -0.4261 C   0  0  0  0  0
    3.0378   -0.3847    0.3655 C   0  0  0  0  0
    2.9543   -1.2961    1.3880 O   0  0  0  0  0
    2.4394   -0.8705    2.6594 C   0  0  0  0  0
    1.7389   -2.0812    3.2703 C   0  0  0  0  0
    3.5692   -0.3932    3.5655 C   0  0  0  0  0
    5.3322   -1.3975   -0.2608 C   0  0  0  0  0
    5.9225   -1.7923   -1.2602 O   0  0  0  0  0
    5.7036   -1.7286    1.0213 N   0  0  0  0  0
    6.8067   -2.6692    1.3595 C   0  0  0  0  0
    8.0589   -2.5569    0.4591 C   0  0  0  0  0
    8.6917   -1.1733    0.4563 C   0  0  0  0  0
    9.3212   -0.7408    2.1048 S   0  0  0  0  0
    7.8112   -1.0266    3.0678 C   0  0  0  0  0
    7.2169   -2.4109    2.8293 C   0  0  0  0  0
    6.2969   -4.1273    1.3105 C   0  0  0  0  0
    6.9831   -5.1396    1.3415 O   0  0  0  0  0
    4.9531   -4.2397    1.3876 O   0  0  0  0  0
    0.3172   -0.5211    0.9078 H   0  0  0  0  0
   -0.1395    0.7286   -0.2246 H   0  0  0  0  0
    0.5124    1.2110    1.3469 H   0  0  0  0  0
    1.4190    2.0889   -1.3745 H   0  0  0  0  0
    3.5312    2.0896   -2.6333 H   0  0  0  0  0
    5.2809    0.4396   -2.1008 H   0  0  0  0  0
    1.7189   -0.0585    2.5882 H   0  0  0  0  0
    2.4411   -2.9110    3.4105 H   0  0  0  0  0
    0.9530   -2.4469    2.6001 H   0  0  0  0  0
    1.2873   -1.8377    4.2366 H   0  0  0  0  0
    4.2905   -1.1921    3.7593 H   0  0  0  0  0
    3.1745   -0.0479    4.5269 H   0  0  0  0  0
    4.1156    0.4330    3.0995 H   0  0  0  0  0
    4.9231   -1.7160    1.6685 H   0  0  0  0  0
    7.8309   -2.8539   -0.5702 H   0  0  0  0  0
    8.8122   -3.2906    0.7818 H   0  0  0  0  0
    9.5366   -1.1570   -0.2398 H   0  0  0  0  0
    7.9913   -0.4000    0.1271 H   0  0  0  0  0
    8.0692   -0.9202    4.1265 H   0  0  0  0  0
    7.0881   -0.2384    2.8348 H   0  0  0  0  0
    7.9359   -3.1749    3.1586 H   0  0  0  0  0
    6.3439   -2.5302    3.4839 H   0  0  0  0  0
    4.8011   -5.2072    1.3592 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3309198

>  <PubChem CID>
59314148

>  <Formula>
C17H23NO4S

>  <Molecular Weight>
337.434000

>  <IUPAC Name>
4-[(3-methyl-2-propan-2-yloxybenzoyl)amino]thiane-4-carboxylic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC(=C1OC(C)C)C(=O)NC2(CCSCC2)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1OC(C)C)C(=O)NC2(CCSCC2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H23NO4S/c1-11(2)22-14-12(3)5-4-6-13(14)15(19)18-17(16(20)21)7-9-23-10-8-17/h4-6,11H,7-10H2,1-3H3,(H,18,19)(H,20,21)

>  <InChI Key>
WJRJYMFQPCHTNH-UHFFFAOYSA-N

