
 MLS000053810

 50 52  0  0  0  0  0  0  0  0999 V2000
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    3.1705    0.6232   -0.1200 C   0  0  0  0  0
    3.5911    1.9400   -0.2715 C   0  0  0  0  0
    3.6318    2.1866   -1.6224 N   0  0  0  0  0
    3.2031    1.0991   -2.3427 C   0  0  0  0  0
    2.8681    0.0970   -1.4357 C   0  0  0  0  0
    2.3087   -1.2412   -1.7158 C   0  0  0  0  0
    2.0549   -2.0310   -0.8033 O   0  0  0  0  0
    2.0205   -1.6632   -3.1323 C   0  0  0  0  0
    3.1689    1.1796   -3.8288 C   0  0  0  0  0
    3.9477    2.9276    0.7257 C   0  0  0  0  0
    4.2004    2.7120    1.9022 O   0  0  0  0  0
    3.9400    4.1628    0.1469 O   0  0  0  0  0
    4.2895    5.2682    0.9946 C   0  0  0  0  0
    5.2843    6.1486    0.2445 C   0  0  0  0  0
    6.5607    5.3749   -0.1030 C   0  0  0  0  0
    7.5795    6.2117   -0.8755 C   0  0  0  0  0
    7.0705    6.7210   -2.1355 N   0  0  0  0  0
    6.6914    5.9391   -3.1940 C   0  0  0  0  0
    6.6494    4.7267   -3.2866 O   0  0  0  0  0
    6.2864    6.8532   -4.2604 C   0  0  0  0  0
    5.8337    6.5929   -5.5390 C   0  0  0  0  0
    5.5205    7.6945   -6.3420 C   0  0  0  0  0
    5.6634    9.0103   -5.8535 C   0  0  0  0  0
    6.1222    9.2472   -4.5539 C   0  0  0  0  0
    6.4262    8.1431   -3.7822 C   0  0  0  0  0
    6.9251    8.0547   -2.4120 C   0  0  0  0  0
    7.1434    9.0177   -1.7023 O   0  0  0  0  0
    3.4504    0.4089    2.0154 H   0  0  0  0  0
    3.4888   -1.0957    1.1154 H   0  0  0  0  0
    1.9402   -0.2584    1.3860 H   0  0  0  0  0
    3.9428    3.0666   -2.0180 H   0  0  0  0  0
    1.3186   -0.9704   -3.6012 H   0  0  0  0  0
    1.5539   -2.6538   -3.1258 H   0  0  0  0  0
    2.9495   -1.7330   -3.7018 H   0  0  0  0  0
    3.6138    2.1128   -4.1914 H   0  0  0  0  0
    2.1378    1.1443   -4.1925 H   0  0  0  0  0
    3.7353    0.3581   -4.2763 H   0  0  0  0  0
    4.7177    4.9568    1.9535 H   0  0  0  0  0
    3.3737    5.8336    1.1967 H   0  0  0  0  0
    5.5292    7.0268    0.8522 H   0  0  0  0  0
    4.8093    6.5031   -0.6777 H   0  0  0  0  0
    6.3087    4.4832   -0.6879 H   0  0  0  0  0
    7.0295    5.0175    0.8220 H   0  0  0  0  0
    8.4472    5.5832   -1.1064 H   0  0  0  0  0
    7.9250    7.0464   -0.2559 H   0  0  0  0  0
    5.7308    5.5761   -5.9034 H   0  0  0  0  0
    5.1636    7.5373   -7.3586 H   0  0  0  0  0
    5.4148    9.8514   -6.4989 H   0  0  0  0  0
    6.2387   10.2539   -4.1654 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 27 28  2  0  0  0
M  END

>  <Chemical Name>
MLS000053810

>  <PubChem CID>
2535819

>  <Formula>
C21H22N2O5

>  <Molecular Weight>
382.416000

>  <IUPAC Name>
4-(1,3-dioxoisoindol-2-yl)butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(NC(=C1C(=O)C)C)C(=O)OCCCCN2C(=O)C3=CC=CC=C3C2=O

>  <Isomeric SMILES>
CC1=C(NC(=C1C(=O)C)C)C(=O)OCCCCN2C(=O)C3=CC=CC=C3C2=O

>  <InChI Std. ID>
InChI=1S/C21H22N2O5/c1-12-17(14(3)24)13(2)22-18(12)21(27)28-11-7-6-10-23-19(25)15-8-4-5-9-16(15)20(23)26/h4-5,8-9,22H,6-7,10-11H2,1-3H3

>  <InChI Key>
ACXDWKIWTSDHPD-UHFFFAOYSA-N

