
 CHEMBL3827577

 69 72  0  0  0  0  0  0  0  0999 V2000
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    6.6162    0.4224    0.2018 C   0  0  0  0  0
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    9.5374  -10.9267   -6.6812 C   0  0  0  0  0
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    3.6716    1.5281   -2.7794 C   0  0  0  0  0
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    2.0159    0.1900   -1.3698 O   0  0  0  0  0
    4.0823    1.8445   -4.1561 C   0  0  0  0  0
    4.5641    1.0425   -4.9403 O   0  0  0  0  0
    3.8625    3.1272   -4.4957 O   0  0  0  0  0
    0.6716   -0.2739    2.3817 H   0  0  0  0  0
    0.4522   -0.9913    0.7801 H   0  0  0  0  0
    0.3569    0.7781    0.9949 H   0  0  0  0  0
    5.3577    0.0048    2.6252 H   0  0  0  0  0
    2.9662   -0.1975    3.1038 H   0  0  0  0  0
    6.7510    0.7427   -0.8385 H   0  0  0  0  0
    7.3681    1.1125    2.1371 H   0  0  0  0  0
    6.6690    2.4029    1.1269 H   0  0  0  0  0
    8.2612    1.7309    0.7603 H   0  0  0  0  0
    9.2017   -0.3583    0.6858 H   0  0  0  0  0
    8.7210   -0.4450   -1.0137 H   0  0  0  0  0
    8.9205   -2.8410    0.8992 H   0  0  0  0  0
    8.4381   -2.6383   -2.1109 H   0  0  0  0  0
    7.2937   -3.2808   -0.9089 H   0  0  0  0  0
    8.8117   -5.0218   -0.4187 H   0  0  0  0  0
    6.6709   -5.9597   -1.5610 H   0  0  0  0  0
    6.7347   -6.1379   -3.3210 H   0  0  0  0  0
    6.5357   -4.5473   -2.6240 H   0  0  0  0  0
   10.1623   -4.5795   -3.7470 H   0  0  0  0  0
    8.6255   -3.7199   -3.9323 H   0  0  0  0  0
    8.8106   -5.3142   -4.6209 H   0  0  0  0  0
    8.9472   -7.1388   -1.2609 H   0  0  0  0  0
   10.3560   -6.5704   -2.1531 H   0  0  0  0  0
    9.3482   -7.4106   -4.2918 H   0  0  0  0  0
    7.9234   -7.9734   -3.3928 H   0  0  0  0  0
   10.9251   -9.6616   -5.6351 H   0  0  0  0  0
   10.0994  -10.8962   -7.6111 H   0  0  0  0  0
    7.9928  -12.2014   -7.4758 H   0  0  0  0  0
    6.7174  -12.2798   -5.3481 H   0  0  0  0  0
    7.5324  -11.0501   -3.3651 H   0  0  0  0  0
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    5.1182   -0.1783   -2.5288 H   0  0  0  0  0
    3.3589    2.3924   -2.2013 H   0  0  0  0  0
    2.7453   -0.4397   -3.3438 H   0  0  0  0  0
    4.1610    3.1836   -5.4272 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
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 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
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 32 33  2  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3827577

>  <PubChem CID>
122636699

>  <Formula>
C27H35NO5S

>  <Molecular Weight>
485.639000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C2C(=C(C=C1)C(C)OCC(CNC(C)(C)CCSC3=CC=CC=C3)O)C4C(C4O2)C(=O)O

>  <Isomeric SMILES>
CC1=C2C(=C(C=C1)[C@@H](C)OC[C@@H](CNC(C)(C)CCSC3=CC=CC=C3)O)[C@H]4[C@@H]([C@H]4O2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H35NO5S/c1-16-10-11-20(21-22-23(26(30)31)25(22)33-24(16)21)17(2)32-15-18(29)14-28-27(3,4)12-13-34-19-8-6-5-7-9-19/h5-11,17-18,22-23,25,28-29H,12-15H2,1-4H3,(H,30,31)/t17-,18-,22+,23+,25+/m1/s1

>  <InChI Key>
DFZAHFFFYUNVCF-VKPAFFLJSA-N

