
 CHEMBL199380

 72 72  0  0  0  0  0  0  0  0999 V2000
    9.1625   -2.5155   -2.3966 C   0  0  0  0  0
    9.4719   -1.8726   -1.0530 C   0  0  0  0  0
    8.2535   -1.7542   -0.1347 C   0  0  0  0  0
    7.0714   -0.9600   -0.6973 C   0  0  0  0  0
    7.3582    0.4976   -1.0748 C   0  0  0  0  0
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    7.9484    2.8523   -0.2452 C   0  0  0  0  0
    6.6616    3.5490   -0.7058 C   0  0  0  0  0
    6.8617    5.0272   -0.9524 C   0  0  0  0  0
    6.6296    5.9576    0.0675 C   0  0  0  0  0
    6.8641    7.3194   -0.1454 C   0  0  0  0  0
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    7.5562    6.8492   -2.4066 C   0  0  0  0  0
    7.3213    5.4869   -2.1932 C   0  0  0  0  0
    7.6831    9.2350   -1.5735 C   0  0  0  0  0
    6.4967   10.0507   -2.0910 C   0  0  0  0  0
    6.8510   11.5406   -2.1662 C   0  0  0  0  0
    5.7579   12.3973   -2.8130 C   0  0  0  0  0
    4.4746   12.4471   -1.9857 C   0  0  0  0  0
    3.3780   13.3242   -2.5989 C   0  0  0  0  0
    2.8122   12.8337   -3.9304 C   0  0  0  0  0
    3.5269   13.3670   -5.0481 O   0  0  0  0  0
    3.4571   12.3523   -6.0583 C   0  0  0  0  0
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    2.8463   11.4123   -4.0409 O   0  0  0  0  0
    1.2495   11.0903   -5.8828 C   0  0  0  0  0
    0.6366    9.8913   -5.4261 O   0  0  0  0  0
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   -0.9346    8.7408   -3.9479 O   0  0  0  0  0
    1.4025    9.0372   -3.1370 O   0  0  0  0  0
    3.3335    8.0534   -2.6134 K   0  0  0  0  0
   10.0918   -2.7302   -2.9341 H   0  0  0  0  0
    8.5622   -1.8518   -3.0260 H   0  0  0  0  0
    8.6198   -3.4576   -2.2696 H   0  0  0  0  0
    9.9270   -0.8893   -1.2132 H   0  0  0  0  0
   10.2260   -2.4837   -0.5419 H   0  0  0  0  0
    8.5718   -1.3162    0.8183 H   0  0  0  0  0
    7.8989   -2.7653    0.1045 H   0  0  0  0  0
    6.2613   -0.9797    0.0428 H   0  0  0  0  0
    6.6790   -1.4766   -1.5817 H   0  0  0  0  0
    6.4463    0.8931   -1.5352 H   0  0  0  0  0
    8.1389    0.5458   -1.8419 H   0  0  0  0  0
    8.6855    1.0035    0.5500 H   0  0  0  0  0
    6.9858    1.2931    0.9045 H   0  0  0  0  0
    8.7213    2.9361   -1.0194 H   0  0  0  0  0
    8.3421    3.3690    0.6401 H   0  0  0  0  0
    6.2854    3.0938   -1.6289 H   0  0  0  0  0
    5.8729    3.4103    0.0443 H   0  0  0  0  0
    6.2918    5.6241    1.0470 H   0  0  0  0  0
    6.7059    8.0174    0.6749 H   0  0  0  0  0
    7.9448    7.1747   -3.3696 H   0  0  0  0  0
    7.5282    4.7802   -2.9949 H   0  0  0  0  0
    8.5282    9.3227   -2.2683 H   0  0  0  0  0
    8.0363    9.6499   -0.6207 H   0  0  0  0  0
    5.6376    9.9035   -1.4269 H   0  0  0  0  0
    6.2007    9.6882   -3.0833 H   0  0  0  0  0
    7.7702   11.6618   -2.7524 H   0  0  0  0  0
    7.0662   11.9188   -1.1592 H   0  0  0  0  0
    5.5566   12.0146   -3.8185 H   0  0  0  0  0
    6.1417   13.4182   -2.9320 H   0  0  0  0  0
    4.7086   12.8388   -0.9878 H   0  0  0  0  0
    4.0759   11.4386   -1.8314 H   0  0  0  0  0
    3.7304   14.3583   -2.6925 H   0  0  0  0  0
    2.5530   13.3333   -1.8745 H   0  0  0  0  0
    1.7776   13.1891   -4.0149 H   0  0  0  0  0
    2.9806   12.7532   -6.9580 H   0  0  0  0  0
    4.4852   12.0755   -6.3145 H   0  0  0  0  0
    3.2139   10.2255   -5.6786 H   0  0  0  0  0
    1.1978   11.0659   -6.9766 H   0  0  0  0  0
    0.6585   11.9473   -5.5481 H   0  0  0  0  0
   -1.7205    9.2979   -3.8045 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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 20 21  1  0  0  0
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 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 72  1  0  0  0
M  CHG  2  31  -1  32   1
M  END

>  <Chemical Name>
CHEMBL199380

>  <PubChem CID>
44406669

>  <Formula>
C24H40KO6P

>  <Molecular Weight>
494.650000

>  <IUPAC Name>
potassium;[2-[6-(4-octylphenyl)hexyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)CCCCCCC2OCC(O2)COP(=O)(O)[O-].[K+]

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)CCCCCCC2OCC(O2)COP(=O)(O)[O-].[K+]

>  <InChI Std. ID>
InChI=1S/C24H41O6P.K/c1-2-3-4-5-6-9-12-21-15-17-22(18-16-21)13-10-7-8-11-14-24-28-19-23(30-24)20-29-31(25,26)27;/h15-18,23-24H,2-14,19-20H2,1H3,(H2,25,26,27);/q;+1/p-1

>  <InChI Key>
UUBLVPAFODDZAX-UHFFFAOYSA-M

