
 CHEMBL98195

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.2400   -1.0891    1.8655 C   0  0  0  0  0
    2.7839   -0.0421    0.8847 C   0  0  0  0  0
    1.8621   -0.2497    0.0993 O   0  0  0  0  0
    3.4703    1.2786    0.8779 C   0  0  0  0  0
    2.7820    2.3837    0.3615 C   0  0  0  0  0
    3.3731    3.6602    0.3460 C   0  0  0  0  0
    4.6740    3.8090    0.8262 C   0  0  0  0  0
    5.3644    2.7063    1.3357 C   0  0  0  0  0
    4.7686    1.4425    1.3646 C   0  0  0  0  0
    5.3523    4.9921    0.8649 O   0  0  0  0  0
    4.7828    6.1204    0.1711 C   0  0  0  0  0
    3.2396    6.1614    0.2798 C   0  0  0  0  0
    2.5972    4.8331   -0.1878 C   0  0  0  0  0
    2.4456    4.7126   -1.6310 N   0  0  0  0  0
    1.4381    5.3546   -2.3111 C   0  0  0  0  0
    0.6384    6.0857   -1.7332 O   0  0  0  0  0
    1.3873    5.1005   -3.7516 C   0  0  0  0  0
    0.3094    5.5122   -4.5183 C   0  0  0  0  0
    0.4583    5.1053   -6.1711 S   0  0  0  0  0
    1.9801    4.3807   -5.9077 C   0  0  0  0  0
    2.3613    4.4447   -4.5847 C   0  0  0  0  0
    2.7059    7.3110   -0.3862 O   0  0  0  0  0
    5.3014    6.1162   -1.2766 C   0  0  0  0  0
    5.3675    7.3629    0.8696 C   0  0  0  0  0
    3.3971   -0.6455    2.8526 H   0  0  0  0  0
    4.1537   -1.5676    1.5070 H   0  0  0  0  0
    2.4576   -1.8472    1.9670 H   0  0  0  0  0
    1.7683    2.2532   -0.0193 H   0  0  0  0  0
    6.3781    2.8342    1.7104 H   0  0  0  0  0
    5.3397    0.6057    1.7561 H   0  0  0  0  0
    2.9861    6.2730    1.3438 H   0  0  0  0  0
    1.5832    4.8052    0.2367 H   0  0  0  0  0
    3.0654    4.0876   -2.1239 H   0  0  0  0  0
   -0.5741    6.0355   -4.1749 H   0  0  0  0  0
    2.5254    3.9449   -6.7339 H   0  0  0  0  0
    3.3076    4.0424   -4.2461 H   0  0  0  0  0
    1.7669    7.1279   -0.6037 H   0  0  0  0  0
    5.0691    5.1804   -1.7929 H   0  0  0  0  0
    6.3953    6.1933   -1.2939 H   0  0  0  0  0
    4.8939    6.9487   -1.8591 H   0  0  0  0  0
    5.0682    7.3913    1.9238 H   0  0  0  0  0
    5.0461    8.2939    0.3919 H   0  0  0  0  0
    6.4636    7.3345    0.8656 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6 13  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
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 11 23  1  0  0  0
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 13 14  1  0  0  0
 13 32  1  0  0  0
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 14 33  1  0  0  0
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 19 20  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
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 24 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL98195

>  <PubChem CID>
44330231

>  <Formula>
C18H19NO4S

>  <Molecular Weight>
345.413000

>  <IUPAC Name>
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-3-carboxamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CSC=C3)O)(C)C

>  <Isomeric SMILES>
CC(=O)C1=CC2=C(C=C1)OC([C@@H]([C@H]2NC(=O)C3=CSC=C3)O)(C)C

>  <InChI Std. ID>
InChI=1S/C18H19NO4S/c1-10(20)11-4-5-14-13(8-11)15(16(21)18(2,3)23-14)19-17(22)12-6-7-24-9-12/h4-9,15-16,21H,1-3H3,(H,19,22)/t15-,16+/m0/s1

>  <InChI Key>
WRTOKPSXGVEQHE-JKSUJKDBSA-N

