
 CHEMBL3827154

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.2147    0.1723    2.3273 C   0  0  0  0  0
    2.6123    0.2109    1.7989 C   0  0  0  0  0
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    2.6724    1.0933   -4.7112 O   0  0  0  0  0
    4.2852   -0.4285   -4.3864 O   0  0  0  0  0
    1.1893    0.3590    3.4059 H   0  0  0  0  0
    0.7663   -0.8101    2.1483 H   0  0  0  0  0
    0.6051    0.9409    1.8412 H   0  0  0  0  0
    5.8304    0.7444    2.7831 H   0  0  0  0  0
    3.5586    0.6707    3.6852 H   0  0  0  0  0
    6.6220    0.4616   -0.9264 H   0  0  0  0  0
    7.6886    1.6141    1.7022 H   0  0  0  0  0
    6.7985    2.5822    0.4999 H   0  0  0  0  0
    8.3406    1.8223    0.0886 H   0  0  0  0  0
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    9.0633   -2.7823    1.0078 H   0  0  0  0  0
    8.1905   -2.6506   -1.9156 H   0  0  0  0  0
    7.2107   -3.2305   -0.5496 H   0  0  0  0  0
    8.7031   -5.0182   -0.2438 H   0  0  0  0  0
    6.3655   -5.8203   -1.0944 H   0  0  0  0  0
    6.1994   -6.0280   -2.8464 H   0  0  0  0  0
    6.1926   -4.4194   -2.1673 H   0  0  0  0  0
    9.6396   -4.6996   -3.7226 H   0  0  0  0  0
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    8.1399   -5.3458   -4.4079 H   0  0  0  0  0
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    5.9084  -10.2094   -3.4115 H   0  0  0  0  0
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   10.5543   -3.3335   -0.8195 H   0  0  0  0  0
    4.8111   -1.0137   -1.9607 H   0  0  0  0  0
    3.0045    1.5384   -2.1363 H   0  0  0  0  0
    2.3553   -1.5094   -2.2732 H   0  0  0  0  0
    4.2093   -0.3662   -5.3620 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
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
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 29 32  1  0  0  0
 29 63  1  0  0  0
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 32 34  1  0  0  0
 32 33  2  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3827154

>  <PubChem CID>
122636658

>  <Formula>
C26H31ClFNO5

>  <Molecular Weight>
491.984000

>  <IUPAC Name>
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C2C(=C(C=C1)C(C)OCC(CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O)C4C(C4O2)C(=O)O

>  <Isomeric SMILES>
CC1=C2C(=C(C=C1)[C@@H](C)OC[C@@H](CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O)[C@H]4[C@@H]([C@H]4O2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H31ClFNO5/c1-13-5-7-17(20-21-22(25(31)32)24(21)34-23(13)20)14(2)33-12-16(30)11-29-26(3,4)10-15-6-8-18(27)19(28)9-15/h5-9,14,16,21-22,24,29-30H,10-12H2,1-4H3,(H,31,32)/t14-,16-,21+,22+,24+/m1/s1

>  <InChI Key>
ATIPCJDOSKJVMW-QETHRIBGSA-N

