
 CHEMBL3828329

 69 73  0  0  0  0  0  0  0  0999 V2000
    3.7331    1.6325    5.4423 C   0  0  0  0  0
    4.6042    1.4259    4.2449 C   0  0  0  0  0
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    1.0944    1.3264   -1.3101 O   0  0  0  0  0
    2.6269   -0.2755   -1.6405 O   0  0  0  0  0
    4.3025    2.0296    6.2891 H   0  0  0  0  0
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    7.8378    1.7205    3.2065 H   0  0  0  0  0
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    8.4286    2.1738   -0.5435 H   0  0  0  0  0
    8.8484    0.1200   -1.0294 H   0  0  0  0  0
    7.4865   -1.0014   -1.1667 H   0  0  0  0  0
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    8.2216   -3.2452   -1.5562 H   0  0  0  0  0
    7.8278   -3.3994    0.1624 H   0  0  0  0  0
    9.2322   -4.6141    1.6025 H   0  0  0  0  0
   10.7658   -3.7855    1.2793 H   0  0  0  0  0
   11.8767   -5.7778    0.8604 H   0  0  0  0  0
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   11.2018   -6.6734   -1.0617 H   0  0  0  0  0
    9.9498   -7.5838   -0.2136 H   0  0  0  0  0
    7.7199   -6.0069    0.5122 H   0  0  0  0  0
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    7.0686   -5.4792   -1.0457 H   0  0  0  0  0
   10.3732   -5.2982   -2.8796 H   0  0  0  0  0
    8.6861   -4.8927   -3.0060 H   0  0  0  0  0
    6.9915   -6.5760   -3.5849 H   0  0  0  0  0
    6.5478   -8.7323   -4.6976 H   0  0  0  0  0
    8.3856  -10.3603   -5.0487 H   0  0  0  0  0
   10.6835   -9.8126   -4.2940 H   0  0  0  0  0
   11.1505   -7.6601   -3.1916 H   0  0  0  0  0
   10.8110   -2.6275   -1.2574 H   0  0  0  0  0
    4.3361   -0.5936    0.2101 H   0  0  0  0  0
    2.7946    2.1125    0.5500 H   0  0  0  0  0
    2.1010   -0.8189    1.3594 H   0  0  0  0  0
    2.0362   -0.3462   -2.4193 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3 31  1  0  0  0
  3  4  1  0  0  0
  4 28  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
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  7 39  1  0  0  0
  8 10  1  0  0  0
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  9 43  1  0  0  0
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 21 22  2  0  0  0
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 26 64  1  0  0  0
 27 65  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 29 67  1  0  0  0
 30 31  1  0  0  0
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 32 34  1  0  0  0
 32 33  2  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3828329

>  <PubChem CID>
122636680

>  <Formula>
C28H35NO5

>  <Molecular Weight>
465.590000

>  <IUPAC Name>
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-(2-benzyl-2-methylpyrrolidin-1-yl)-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C2C(=C(C=C1)C(C)OCC(CN3CCCC3(C)CC4=CC=CC=C4)O)C5C(C5O2)C(=O)O

>  <Isomeric SMILES>
CC1=C2C(=C(C=C1)[C@@H](C)OC[C@@H](CN3CCCC3(C)CC4=CC=CC=C4)O)[C@H]5[C@@H]([C@H]5O2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H35NO5/c1-17-10-11-21(22-23-24(27(31)32)26(23)34-25(17)22)18(2)33-16-20(30)15-29-13-7-12-28(29,3)14-19-8-5-4-6-9-19/h4-6,8-11,18,20,23-24,26,30H,7,12-16H2,1-3H3,(H,31,32)/t18-,20-,23+,24+,26+,28?/m1/s1

>  <InChI Key>
AAAIGLFCNVJIAZ-DOVGANMCSA-N

