
 CHEMBL557808

 54 55  0  0  0  0  0  0  0  0999 V2000
    1.8335    1.2316   -0.3495 C   0  0  0  0  0
    3.1650    0.7493    0.0962 N   0  0  0  0  0
    3.0320    0.2945    1.4988 C   0  0  0  0  0
    3.5537   -0.3958   -0.7602 C   0  0  0  0  0
    4.1307    1.8859   -0.0459 C   0  0  0  0  0
    5.6098    1.6285    0.3702 C   0  0  0  0  0
    6.4421    2.8577    0.0548 C   0  0  0  0  0
    8.0038    2.6065    0.9001 S   0  0  0  0  0
    8.4227    1.4561   -0.0357 O   0  0  0  0  0
    7.0960    1.5573    2.1484 C   0  0  0  0  0
    5.7405    1.3801    1.7486 O   0  0  0  0  0
    7.1400    2.3000    3.5455 C   0  0  0  0  0
    6.5615    3.7427    3.5588 C   0  0  0  0  0
    5.0256    3.7735    3.4991 C   0  0  0  0  0
    4.4332    2.9733    4.6673 C   0  0  0  0  0
    4.9504    1.5268    4.6667 C   0  0  0  0  0
    6.4873    1.5083    4.7162 C   0  0  0  0  0
    7.8087    0.1981    2.2839 C   0  0  0  0  0
    9.1748    0.1485    2.6439 C   0  0  0  0  0
    9.8360   -1.0745    2.7706 C   0  0  0  0  0
    9.1513   -2.2681    2.5421 C   0  0  0  0  0
    7.8026   -2.2396    2.1827 C   0  0  0  0  0
    7.1326   -1.0196    2.0527 C   0  0  0  0  0
    0.3648    3.4132    3.1303 I   0  0  0  0  0
    1.8611    1.5739   -1.4085 H   0  0  0  0  0
    1.4863    2.0853    0.2746 H   0  0  0  0  0
    1.0641    0.4300   -0.2762 H   0  0  0  0  0
    2.7916    1.1459    2.1736 H   0  0  0  0  0
    3.9501   -0.2073    1.8546 H   0  0  0  0  0
    2.2208   -0.4614    1.6004 H   0  0  0  0  0
    3.6622   -0.0818   -1.8223 H   0  0  0  0  0
    4.5108   -0.8496   -0.4290 H   0  0  0  0  0
    2.7875   -1.2024   -0.7201 H   0  0  0  0  0
    3.7582    2.7631    0.5285 H   0  0  0  0  0
    4.1491    2.2000   -1.1154 H   0  0  0  0  0
    6.0164    0.7645   -0.1963 H   0  0  0  0  0
    5.9853    3.7714    0.4912 H   0  0  0  0  0
    6.5622    3.0094   -1.0396 H   0  0  0  0  0
    8.2164    2.4093    3.7922 H   0  0  0  0  0
    6.9942    4.3615    2.7482 H   0  0  0  0  0
    6.8604    4.2254    4.5164 H   0  0  0  0  0
    4.6747    4.8256    3.5602 H   0  0  0  0  0
    4.6615    3.3651    2.5435 H   0  0  0  0  0
    4.7267    3.4608    5.6222 H   0  0  0  0  0
    3.3248    2.9798    4.6032 H   0  0  0  0  0
    4.5417    0.9943    5.5513 H   0  0  0  0  0
    4.5848    0.9925    3.7758 H   0  0  0  0  0
    6.7889    1.9908    5.6724 H   0  0  0  0  0
    6.8608    0.4628    4.7531 H   0  0  0  0  0
    9.7320    1.0595    2.8205 H   0  0  0  0  0
   10.8826   -1.0971    3.0461 H   0  0  0  0  0
    9.6664   -3.2146    2.6408 H   0  0  0  0  0
    7.2748   -3.1675    2.0044 H   0  0  0  0  0
    6.0912   -1.0338    1.7725 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 10 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
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 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 52  1  0  0  0
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M  CHG  2   2   1  24  -1
M  END

>  <Chemical Name>
CHEMBL557808

>  <PubChem CID>
45266348

>  <Formula>
C19H30INO2S

>  <Molecular Weight>
463.418000

>  <IUPAC Name>
[(2R,5R)-2-cyclohexyl-3-oxo-2-phenyl-1,3-oxathiolan-5-yl]methyl-trimethylazanium;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C[N+](C)(C)CC1CS(=O)C(O1)(C2CCCCC2)C3=CC=CC=C3.[I-]

>  <Isomeric SMILES>
C[N+](C)(C)C[C@@H]1CS(=O)[C@](O1)(C2CCCCC2)C3=CC=CC=C3.[I-]

>  <InChI Std. ID>
InChI=1S/C19H30NO2S.HI/c1-20(2,3)14-18-15-23(21)19(22-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4,6-7,10-11,17-18H,5,8-9,12-15H2,1-3H3;1H/q+1;/p-1/t18-,19+,23?;/m1./s1

>  <InChI Key>
ATAVXNXZRACOBD-XUFGBYFOSA-M

