
 Fingolimod phosphate

 60 60  0  0  0  0  0  0  0  0999 V2000
    4.7875   -2.0196   -4.7819 C   0  0  0  0  0
    5.3185   -1.5621   -3.4327 C   0  0  0  0  0
    5.7769   -0.1052   -3.4777 C   0  0  0  0  0
    6.3144    0.3529   -2.1207 C   0  0  0  0  0
    6.7718    1.8105   -2.1738 C   0  0  0  0  0
    7.3172    2.2802   -0.8238 C   0  0  0  0  0
    7.7914    3.7308   -0.9067 C   0  0  0  0  0
    8.3465    4.2276    0.4303 C   0  0  0  0  0
    8.8558    5.6418    0.2999 C   0  0  0  0  0
    7.9881    6.7269    0.4692 C   0  0  0  0  0
    8.4387    8.0323    0.2642 C   0  0  0  0  0
    9.7654    8.2748   -0.1125 C   0  0  0  0  0
   10.6374    7.1904   -0.2669 C   0  0  0  0  0
   10.1859    5.8851   -0.0634 C   0  0  0  0  0
   10.2308    9.6801   -0.4061 C   0  0  0  0  0
   10.1299    9.9873   -1.9083 C   0  0  0  0  0
   10.4699   11.4447   -2.3062 C   0  0  0  0  0
    9.5046   12.4532   -1.6193 C   0  0  0  0  0
    9.5628   13.7426   -2.2323 O   0  0  0  0  0
   11.9459   11.7849   -1.9652 C   0  0  0  0  0
   12.2682   13.1099   -2.3677 O   0  0  0  0  0
   13.7785   13.5799   -2.1519 P   0  0  0  0  0
   14.3576   13.3989   -0.7941 O   0  0  0  0  0
   14.5857   12.8571   -3.3216 O   0  0  0  0  0
   13.7570   15.0925   -2.6570 O   0  0  0  0  0
   10.2886   11.5883   -3.7768 N   0  0  0  0  0
    4.4631   -3.0634   -4.7275 H   0  0  0  0  0
    5.5601   -1.9437   -5.5538 H   0  0  0  0  0
    3.9307   -1.4131   -5.0925 H   0  0  0  0  0
    6.1546   -2.2068   -3.1378 H   0  0  0  0  0
    4.5334   -1.6822   -2.6773 H   0  0  0  0  0
    4.9375    0.5350   -3.7756 H   0  0  0  0  0
    6.5572    0.0109   -4.2399 H   0  0  0  0  0
    7.1552   -0.2856   -1.8236 H   0  0  0  0  0
    5.5350    0.2391   -1.3577 H   0  0  0  0  0
    5.9304    2.4486   -2.4708 H   0  0  0  0  0
    7.5474    1.9225   -2.9414 H   0  0  0  0  0
    8.1515    1.6371   -0.5188 H   0  0  0  0  0
    6.5381    2.1884   -0.0576 H   0  0  0  0  0
    6.9570    4.3705   -1.2220 H   0  0  0  0  0
    8.5623    3.8162   -1.6835 H   0  0  0  0  0
    9.1586    3.5746    0.7736 H   0  0  0  0  0
    7.5711    4.1848    1.2054 H   0  0  0  0  0
    6.9486    6.5602    0.7431 H   0  0  0  0  0
    7.7402    8.8571    0.3856 H   0  0  0  0  0
   11.6711    7.3522   -0.5635 H   0  0  0  0  0
   10.8745    5.0558   -0.2092 H   0  0  0  0  0
   11.2624    9.7910   -0.0529 H   0  0  0  0  0
    9.6277   10.3835    0.1787 H   0  0  0  0  0
    9.1122    9.7521   -2.2514 H   0  0  0  0  0
   10.7930    9.2994   -2.4526 H   0  0  0  0  0
    9.7483   12.5811   -0.5603 H   0  0  0  0  0
    8.4667   12.1087   -1.6919 H   0  0  0  0  0
   10.2088   13.6463   -2.9654 H   0  0  0  0  0
   12.6254   11.0859   -2.4673 H   0  0  0  0  0
   12.1169   11.7107   -0.8862 H   0  0  0  0  0
   15.5237   13.1179   -3.3070 H   0  0  0  0  0
   13.3177   15.6717   -2.0081 H   0  0  0  0  0
   10.6877   10.7850   -4.2631 H   0  0  0  0  0
    9.2937   11.5987   -4.0054 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 26  1  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
M  END

>  <Chemical Name>
Fingolimod phosphate

>  <PubChem CID>
9908268

>  <Formula>
C19H34NO5P

>  <Molecular Weight>
387.457000

>  <IUPAC Name>
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)

>  <InChI Key>
LRFKWQGGENFBFO-UHFFFAOYSA-N

