
 CHEMBL97095

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.8823   -0.8504    1.7650 C   0  0  0  0  0
    2.5281    0.2420    0.7905 C   0  0  0  0  0
    1.6294    0.0947   -0.0359 O   0  0  0  0  0
    3.2770    1.5271    0.8368 C   0  0  0  0  0
    2.6577    2.6768    0.3270 C   0  0  0  0  0
    3.2954    3.9295    0.3894 C   0  0  0  0  0
    4.5736    4.0091    0.9408 C   0  0  0  0  0
    5.2021    2.8600    1.4271 C   0  0  0  0  0
    4.5611    1.6198    1.3763 C   0  0  0  0  0
    5.2864    5.1627    1.0818 O   0  0  0  0  0
    4.7810    6.3567    0.4549 C   0  0  0  0  0
    3.2360    6.4297    0.4647 C   0  0  0  0  0
    2.5915    5.1531   -0.1307 C   0  0  0  0  0
    2.5358    5.1187   -1.5858 N   0  0  0  0  0
    1.6407    5.8729   -2.3049 C   0  0  0  0  0
    0.8649    6.6438   -1.7440 O   0  0  0  0  0
    1.7043    5.7653   -3.7592 C   0  0  0  0  0
    2.2288    4.7362   -4.5136 C   0  0  0  0  0
    2.1218    4.9825   -6.1919 S   0  0  0  0  0
    1.3414    6.4842   -5.9756 C   0  0  0  0  0
    1.1684    6.7770   -4.6404 C   0  0  0  0  0
    2.9454    3.2596   -3.9835 Cl  0  0  0  0  0
    2.7786    7.6408   -0.1472 O   0  0  0  0  0
    5.3960    6.4628   -0.9498 C   0  0  0  0  0
    5.3383    7.5215    1.2966 C   0  0  0  0  0
    3.3139   -0.4474    2.6848 H   0  0  0  0  0
    3.5779   -1.5509    1.2980 H   0  0  0  0  0
    1.9652   -1.3782    2.0498 H   0  0  0  0  0
    1.6593    2.5996   -0.1057 H   0  0  0  0  0
    6.2013    2.9342    1.8526 H   0  0  0  0  0
    5.0851    0.7469    1.7534 H   0  0  0  0  0
    2.9140    6.4751    1.5148 H   0  0  0  0  0
    1.5491    5.1352    0.2164 H   0  0  0  0  0
    3.1868    4.5189   -2.0784 H   0  0  0  0  0
    1.0433    7.0790   -6.8300 H   0  0  0  0  0
    0.6898    7.6872   -4.2907 H   0  0  0  0  0
    1.8595    7.4966   -0.4599 H   0  0  0  0  0
    5.1638    5.5891   -1.5645 H   0  0  0  0  0
    6.4908    6.4930   -0.8882 H   0  0  0  0  0
    5.0613    7.3619   -1.4762 H   0  0  0  0  0
    4.9688    7.4649    2.3277 H   0  0  0  0  0
    5.0643    8.4976    0.8833 H   0  0  0  0  0
    6.4316    7.4695    1.3625 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 29  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 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL97095

>  <PubChem CID>
44329881

>  <Formula>
C18H18ClNO4S

>  <Molecular Weight>
379.855000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C18H18ClNO4S/c1-9(21)10-4-5-13-12(8-10)14(15(22)18(2,3)24-13)20-17(23)11-6-7-25-16(11)19/h4-8,14-15,22H,1-3H3,(H,20,23)/t14-,15-/m0/s1

>  <InChI Key>
ZFINDMDDTBLULB-GJZGRUSLSA-N

