
 MLS000056239

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    0.7264    0.1137    0.9709 N   0  0  0  0  0
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   -0.6637   -1.8445    0.3765 C   0  0  0  0  0
    0.0020   -2.1996   -0.7834 C   0  0  0  0  0
   -0.6059   -3.3024   -1.4498 C   0  0  0  0  0
   -1.7186   -3.7579   -0.7814 C   0  0  0  0  0
   -2.0261   -2.8600    0.6387 S   0  0  0  0  0
    2.5839   -1.2724    2.0090 C   0  0  0  0  0
    4.2499    1.1643    0.8253 C   0  0  0  0  0
    4.9825    0.2773    1.2724 O   0  0  0  0  0
    4.8588    2.4989    0.4142 C   0  0  0  0  0
    5.1552    3.2487    1.5932 O   0  0  0  0  0
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    3.8622    4.5605    3.0912 C   0  0  0  0  0
    4.1429    3.5794    4.0691 N   0  0  0  0  0
    3.5755    3.4621    5.3219 C   0  0  0  0  0
    2.6640    4.1434    5.7829 O   0  0  0  0  0
    4.2017    2.3594    6.1347 C   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000056239

>  <PubChem CID>
2524461

>  <Formula>
C21H22N2O3S

>  <Molecular Weight>
382.478000

>  <IUPAC Name>
N-[2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)COC3=CC=CC=C3NC(=O)C

>  <Isomeric SMILES>
CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)COC3=CC=CC=C3NC(=O)C

>  <InChI Std. ID>
InChI=1S/C21H22N2O3S/c1-14-11-18(15(2)23(14)12-17-7-6-10-27-17)20(25)13-26-21-9-5-4-8-19(21)22-16(3)24/h4-11H,12-13H2,1-3H3,(H,22,24)

>  <InChI Key>
JXHFEOAFQXPYIJ-UHFFFAOYSA-N

