
 SCHEMBL3310842

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.9465   -2.8883    2.8929 C   0  0  0  0  0
   -1.8575   -2.2116    2.1058 C   0  0  0  0  0
   -2.3076   -1.1529    1.2821 C   0  0  0  0  0
   -1.4319   -0.3888    0.5282 C   0  0  0  0  0
   -0.0801   -0.6833    0.5665 C   0  0  0  0  0
    0.4166   -1.7362    1.3617 C   0  0  0  0  0
   -0.4725   -2.5217    2.1438 C   0  0  0  0  0
    0.1281   -3.4439    2.9636 O   0  0  0  0  0
   -0.4776   -4.6905    3.3199 C   0  0  0  0  0
   -0.2332   -5.7364    2.2406 C   0  0  0  0  0
    0.1564   -5.1209    4.6417 C   0  0  0  0  0
    1.9096   -1.8864    1.2958 C   0  0  0  0  0
    2.5687   -1.1864    0.5334 O   0  0  0  0  0
    2.5496   -2.7450    2.1609 N   0  0  0  0  0
    4.0249   -2.9957    2.0989 C   0  0  0  0  0
    4.3998   -4.3180    2.8811 C   0  0  0  0  0
    5.4842   -4.9188    2.0513 C   0  0  0  0  0
    6.4389   -5.8837    2.2438 C   0  0  0  0  0
    7.4230   -6.0390    0.8384 S   0  0  0  0  0
    6.6005   -4.7753    0.0108 C   0  0  0  0  0
    5.5753   -4.2937    0.7852 C   0  0  0  0  0
    4.5602   -3.2151    0.6284 C   0  0  0  0  0
    7.0455   -4.3505   -1.3442 C   0  0  0  0  0
    6.7191   -6.7242    3.4381 C   0  0  0  0  0
    4.8354   -1.8428    2.7558 C   0  0  0  0  0
    6.0525   -1.8211    2.8783 O   0  0  0  0  0
    4.0725   -0.8415    3.2592 O   0  0  0  0  0
   -2.6884   -2.9391    3.9544 H   0  0  0  0  0
   -3.1540   -3.8796    2.4771 H   0  0  0  0  0
   -3.8913   -2.3338    2.8416 H   0  0  0  0  0
   -3.3665   -0.8966    1.2440 H   0  0  0  0  0
   -1.7973    0.4375   -0.0760 H   0  0  0  0  0
    0.5970   -0.0665   -0.0240 H   0  0  0  0  0
   -1.5403   -4.6208    3.5121 H   0  0  0  0  0
    0.8360   -5.9409    2.1226 H   0  0  0  0  0
   -0.6049   -5.3923    1.2705 H   0  0  0  0  0
   -0.7389   -6.6757    2.4903 H   0  0  0  0  0
   -0.2929   -6.0467    5.0143 H   0  0  0  0  0
    0.0177   -4.3402    5.3986 H   0  0  0  0  0
    1.2359   -5.2697    4.5351 H   0  0  0  0  0
    1.9721   -3.3163    2.7698 H   0  0  0  0  0
    3.5502   -5.0100    2.9191 H   0  0  0  0  0
    4.7350   -4.1155    3.9032 H   0  0  0  0  0
    5.0020   -2.3059    0.2077 H   0  0  0  0  0
    3.7662   -3.5719   -0.0381 H   0  0  0  0  0
    6.6865   -3.3424   -1.5759 H   0  0  0  0  0
    6.6560   -5.0334   -2.1057 H   0  0  0  0  0
    8.1383   -4.3337   -1.4195 H   0  0  0  0  0
    6.7459   -7.7862    3.1732 H   0  0  0  0  0
    5.9483   -6.5897    4.2034 H   0  0  0  0  0
    7.6831   -6.4519    3.8812 H   0  0  0  0  0
    3.1406   -0.9666    2.9980 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  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 34  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 22  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3310842

>  <PubChem CID>
59314413

>  <Formula>
C21H25NO4S

>  <Molecular Weight>
387.494000

>  <IUPAC Name>
1,3-dimethyl-5-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-4,6-dihydrocyclopenta[c]thiophene-5-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC(=C1OC(C)C)C(=O)NC2(CC3=C(SC(=C3C2)C)C)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC(=C1OC(C)C)C(=O)NC2(CC3=C(SC(=C3C2)C)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H25NO4S/c1-11(2)26-18-12(3)7-6-8-15(18)19(23)22-21(20(24)25)9-16-13(4)27-14(5)17(16)10-21/h6-8,11H,9-10H2,1-5H3,(H,22,23)(H,24,25)

>  <InChI Key>
QFAHOVXWUGTKOF-UHFFFAOYSA-N

