
 MLS000116347

 45 48  0  0  0  0  0  0  0  0999 V2000
    2.5855    4.3813    3.2675 C   0  0  0  0  0
    2.8391    3.9601    1.8321 C   0  0  0  0  0
    3.9315    4.7611    1.3578 O   0  0  0  0  0
    5.0056    4.1011    0.8476 C   0  0  0  0  0
    4.9964    2.9135    0.5416 O   0  0  0  0  0
    6.2010    4.9452    0.7696 C   0  0  0  0  0
    6.2324    6.3178    1.0148 C   0  0  0  0  0
    7.8144    6.9474    0.9485 S   0  0  0  0  0
    8.4724    5.4710    0.4777 C   0  0  0  0  0
    7.5296    4.4647    0.4180 C   0  0  0  0  0
    7.9089    3.0692   -0.0088 C   0  0  0  0  0
    9.4322    2.8539   -0.0262 C   0  0  0  0  0
   10.1799    4.0518   -0.6253 C   0  0  0  0  0
    9.9319    5.3229    0.1934 C   0  0  0  0  0
    5.1676    7.1623    1.3123 N   0  0  0  0  0
    5.1977    8.5486    1.3646 C   0  0  0  0  0
    6.1751    9.2698    1.1993 O   0  0  0  0  0
    3.8915    9.1666    1.6053 C   0  0  0  0  0
    2.7693    8.4704    1.8463 N   0  0  0  0  0
    1.7643    9.4225    1.9903 O   0  0  0  0  0
    2.2882   10.6697    1.8281 C   0  0  0  0  0
    3.6320   10.5615    1.5926 C   0  0  0  0  0
    1.5292   11.9801    1.8800 C   0  0  0  0  0
    0.1152   12.0106    1.3431 C   0  0  0  0  0
    0.3452   12.0992    2.8127 C   0  0  0  0  0
    1.7665    3.8098    3.7107 H   0  0  0  0  0
    2.3434    5.4483    3.3163 H   0  0  0  0  0
    3.4882    4.2362    3.8713 H   0  0  0  0  0
    1.9623    4.1682    1.2112 H   0  0  0  0  0
    3.0468    2.8857    1.7958 H   0  0  0  0  0
    7.4596    2.3254    0.6578 H   0  0  0  0  0
    7.5106    2.8993   -1.0164 H   0  0  0  0  0
    9.7876    2.6897    0.9993 H   0  0  0  0  0
    9.6652    1.9462   -0.5938 H   0  0  0  0  0
    9.8448    4.2075   -1.6589 H   0  0  0  0  0
   11.2551    3.8458   -0.6621 H   0  0  0  0  0
   10.3176    6.1912   -0.3527 H   0  0  0  0  0
   10.4758    5.2607    1.1443 H   0  0  0  0  0
    4.2500    6.7316    1.4103 H   0  0  0  0  0
    4.3399   11.3570    1.4140 H   0  0  0  0  0
    2.1298   12.8721    1.7285 H   0  0  0  0  0
   -0.3137   11.0971    0.9471 H   0  0  0  0  0
   -0.2005   12.9060    0.8187 H   0  0  0  0  0
    0.1845   13.0561    3.2975 H   0  0  0  0  0
    0.0729   11.2468    3.4246 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  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 12 34  1  0  0  0
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 13 35  1  0  0  0
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 18 19  2  0  0  0
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 23 25  1  0  0  0
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 25 45  1  0  0  0
M  END

>  <Chemical Name>
MLS000116347

>  <PubChem CID>
5307410

>  <Formula>
C18H20N2O4S

>  <Molecular Weight>
360.428000

>  <IUPAC Name>
ethyl 2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=NOC(=C3)C4CC4

>  <Isomeric SMILES>
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=NOC(=C3)C4CC4

>  <InChI Std. ID>
InChI=1S/C18H20N2O4S/c1-2-23-18(22)15-11-5-3-4-6-14(11)25-17(15)19-16(21)12-9-13(24-20-12)10-7-8-10/h9-10H,2-8H2,1H3,(H,19,21)

>  <InChI Key>
BIWJEFHETPCONI-UHFFFAOYSA-N

