
 SCHEMBL3306521

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    5.1708    2.2717    0.0725 C   0  0  0  0  0
    4.6505    2.4665    1.5452 C   0  0  0  0  0
    3.5732    1.4436    1.6695 C   0  0  0  0  0
    2.7695    1.0085    2.6913 C   0  0  0  0  0
    1.7416   -0.2583    2.1427 S   0  0  0  0  0
    2.6883    1.4768    4.1004 C   0  0  0  0  0
    6.5012    1.4904    0.1222 C   0  0  0  0  0
    6.7173    0.4157    0.6571 O   0  0  0  0  0
    7.5096    2.0996   -0.5556 O   0  0  0  0  0
    5.4250    3.5493   -0.6254 N   0  0  0  0  0
    4.4744    4.5186   -0.8401 C   0  0  0  0  0
    3.3122    4.4156   -0.4722 O   0  0  0  0  0
    4.9468    5.7356   -1.5636 C   0  0  0  0  0
    4.5444    7.0334   -1.1719 C   0  0  0  0  0
    3.6469    7.2427    0.0311 C   0  0  0  0  0
    3.5745    8.6920    0.5127 C   0  0  0  0  0
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    4.5602    9.5542   -1.6069 C   0  0  0  0  0
    4.9594    8.1376   -1.9503 C   0  0  0  0  0
    5.8018    7.9368   -3.0557 C   0  0  0  0  0
    6.2040    6.6562   -3.4231 C   0  0  0  0  0
    5.7703    5.5574   -2.6873 C   0  0  0  0  0
    2.5607   -1.2215   -1.3210 H   0  0  0  0  0
    0.9066   -0.7142   -0.9343 H   0  0  0  0  0
    1.6385   -2.1036   -0.1019 H   0  0  0  0  0
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    4.2377    3.4651    1.7177 H   0  0  0  0  0
    5.4396    2.2927    2.2851 H   0  0  0  0  0
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    3.3829    2.3039    4.2807 H   0  0  0  0  0
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    2.7565    8.7995    1.2339 H   0  0  0  0  0
    4.5010    8.9601    1.0362 H   0  0  0  0  0
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    5.4227   10.0485   -1.1425 H   0  0  0  0  0
    4.3179   10.1045   -2.5242 H   0  0  0  0  0
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    6.8396    6.5149   -4.2934 H   0  0  0  0  0
    6.0547    4.5613   -3.0165 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL3306521

>  <PubChem CID>
59314405

>  <Formula>
C21H23NO3S

>  <Molecular Weight>
369.479000

>  <IUPAC Name>
1,3-dimethyl-5-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4,6-dihydrocyclopenta[c]thiophene-5-carboxylic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C2CC(CC2=C(S1)C)(C(=O)O)NC(=O)C3=C4CCCCC4=CC=C3

>  <Isomeric SMILES>
CC1=C2CC(CC2=C(S1)C)(C(=O)O)NC(=O)C3=C4CCCCC4=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H23NO3S/c1-12-17-10-21(20(24)25,11-18(17)13(2)26-12)22-19(23)16-9-5-7-14-6-3-4-8-15(14)16/h5,7,9H,3-4,6,8,10-11H2,1-2H3,(H,22,23)(H,24,25)

>  <InChI Key>
CGVUCVLXGMIVEB-UHFFFAOYSA-N

