
 CHEMBL3827356

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.2497    0.0898    2.3580 C   0  0  0  0  0
    2.6340    0.1947    1.8033 C   0  0  0  0  0
    3.7468    0.1714    2.6292 C   0  0  0  0  0
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    6.5541   -5.5280   -1.6897 C   0  0  0  0  0
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    6.4844  -11.3568   -5.2181 Cl  0  0  0  0  0
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   10.4864   -2.4354   -0.4883 O   0  0  0  0  0
    6.0045    0.1908    3.3193 C   0  0  0  0  0
    5.9966   -0.9997    4.2561 C   0  0  0  0  0
    5.0502    0.1455    4.5072 C   0  0  0  0  0
    3.6714    0.0356    4.0101 O   0  0  0  0  0
    7.1254   -1.2051    5.1769 C   0  0  0  0  0
    7.8076   -0.3122    5.6552 O   0  0  0  0  0
    7.3392   -2.4990    5.4773 O   0  0  0  0  0
    0.4946    0.1724    1.5692 H   0  0  0  0  0
    1.0660    0.8934    3.0785 H   0  0  0  0  0
    1.1126   -0.8767    2.8537 H   0  0  0  0  0
    4.3227    0.4622   -1.1443 H   0  0  0  0  0
    2.0416    0.3265   -0.2691 H   0  0  0  0  0
    6.6092    0.3988   -0.9023 H   0  0  0  0  0
    7.7779    1.7060    1.6061 H   0  0  0  0  0
    6.7875    2.5982    0.4276 H   0  0  0  0  0
    8.3194    1.8547   -0.0488 H   0  0  0  0  0
    9.4199   -0.2922    0.6188 H   0  0  0  0  0
    8.7337   -0.4620   -1.0010 H   0  0  0  0  0
    9.1068   -2.7590    1.0015 H   0  0  0  0  0
    8.1962   -2.6848   -1.9161 H   0  0  0  0  0
    7.2097   -3.1881   -0.5210 H   0  0  0  0  0
    8.7421   -4.9740   -0.1480 H   0  0  0  0  0
    6.4046   -5.8849   -0.6646 H   0  0  0  0  0
    6.0286   -6.2108   -2.3652 H   0  0  0  0  0
    6.0471   -4.5623   -1.7898 H   0  0  0  0  0
    9.2763   -4.8221   -3.7472 H   0  0  0  0  0
    7.7601   -3.9179   -3.6086 H   0  0  0  0  0
    7.7329   -5.5618   -4.1996 H   0  0  0  0  0
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    8.5383   -9.4656   -5.7800 H   0  0  0  0  0
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   10.5542   -3.3441   -0.8488 H   0  0  0  0  0
    6.8228    0.8965    3.3919 H   0  0  0  0  0
    5.5602   -1.9180    3.8755 H   0  0  0  0  0
    5.2364    0.8160    5.3383 H   0  0  0  0  0
    8.0952   -2.4740    6.0996 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
  8 40  1  0  0  0
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  9 42  1  0  0  0
  9 43  1  0  0  0
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 29 30  1  0  0  0
 29 32  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>
CHEMBL3827356

>  <PubChem CID>
122636769

>  <Formula>
C26H31ClFNO5

>  <Molecular Weight>
491.984000

>  <IUPAC Name>
(1R,1aR,6bS)-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-NAXKQYLGSA-N

