
 CHEMBL318882

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.6953   -0.7394    2.2960 C   0  0  0  0  0
    2.6792    0.2686    1.1771 C   0  0  0  0  0
    2.0326    0.0794    0.1488 O   0  0  0  0  0
    3.4623    1.5256    1.3342 C   0  0  0  0  0
    3.1124    2.6322    0.5491 C   0  0  0  0  0
    3.7954    3.8557    0.6789 C   0  0  0  0  0
    4.8528    3.9456    1.5849 C   0  0  0  0  0
    5.2100    2.8403    2.3603 C   0  0  0  0  0
    4.5201    1.6316    2.2395 C   0  0  0  0  0
    5.5814    5.0770    1.8094 O   0  0  0  0  0
    5.4342    6.1618    0.8718 C   0  0  0  0  0
    3.9633    6.3512    0.4324 C   0  0  0  0  0
    3.3597    5.0435   -0.1357 C   0  0  0  0  0
    3.6297    4.8214   -1.5503 N   0  0  0  0  0
    2.9274    5.4792   -2.5306 C   0  0  0  0  0
    2.0580    6.3010   -2.2436 O   0  0  0  0  0
    3.2305    5.1405   -3.9210 C   0  0  0  0  0
    4.3384    4.4903   -4.4244 C   0  0  0  0  0
    4.3163    4.2814   -6.1097 S   0  0  0  0  0
    2.8096    5.0702   -6.2420 C   0  0  0  0  0
    2.3480    5.4857   -5.0127 C   0  0  0  0  0
    5.7234    3.8886   -3.5881 Cl  0  0  0  0  0
    3.8266    7.4642   -0.4584 O   0  0  0  0  0
    6.4082    5.9368   -0.2950 C   0  0  0  0  0
    5.8982    7.4207    1.6283 C   0  0  0  0  0
    2.5903   -0.2413    3.2645 H   0  0  0  0  0
    3.6180   -1.3243    2.2613 H   0  0  0  0  0
    1.8415   -1.4143    2.1813 H   0  0  0  0  0
    2.2848    2.5482   -0.1560 H   0  0  0  0  0
    6.0346    2.9237    3.0653 H   0  0  0  0  0
    4.8323    0.7910    2.8523 H   0  0  0  0  0
    3.3810    6.5984    1.3319 H   0  0  0  0  0
    2.2687    5.1386   -0.0404 H   0  0  0  0  0
    4.3608    4.1721   -1.8105 H   0  0  0  0  0
    2.3354    5.1955   -7.2065 H   0  0  0  0  0
    1.4071    6.0102   -4.8808 H   0  0  0  0  0
    2.9635    7.3761   -0.9157 H   0  0  0  0  0
    6.2542    4.9647   -0.7697 H   0  0  0  0  0
    7.4441    5.9215    0.0652 H   0  0  0  0  0
    6.3244    6.7189   -1.0560 H   0  0  0  0  0
    5.2602    7.6066    2.5000 H   0  0  0  0  0
    5.8859    8.3115    0.9921 H   0  0  0  0  0
    6.9147    7.2900    2.0181 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
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 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL318882

>  <PubChem CID>
44330243

>  <Formula>
C18H18ClNO4S

>  <Molecular Weight>
379.855000

>  <IUPAC Name>
N-[(3R,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-LSDHHAIUSA-N

