
 CHEMBL247699

 61 62  0  0  0  0  0  0  0  0999 V2000
    3.1146   -1.3603   -4.0616 C   0  0  0  0  0
    4.0086   -1.0035   -2.8846 C   0  0  0  0  0
    4.5764    0.4085   -3.0227 C   0  0  0  0  0
    5.4774    0.7676   -1.8398 C   0  0  0  0  0
    6.0259    2.1882   -1.9777 C   0  0  0  0  0
    6.9317    2.5604   -0.8023 C   0  0  0  0  0
    7.4715    3.9826   -0.9586 C   0  0  0  0  0
    8.3988    4.3657    0.1976 C   0  0  0  0  0
    8.9688    5.7503    0.0131 C   0  0  0  0  0
    8.4537    6.8415    0.7184 C   0  0  0  0  0
    8.9773    8.1241    0.5233 C   0  0  0  0  0
   10.0228    8.3491   -0.3860 C   0  0  0  0  0
   10.5184    7.2526   -1.1034 C   0  0  0  0  0
   10.0056    5.9687   -0.8992 C   0  0  0  0  0
   10.5377    9.7579   -0.5924 C   0  0  0  0  0
   12.0379    9.9073   -0.8463 C   0  0  0  0  0
   12.1547   11.2835   -1.5017 C   0  0  0  0  0
   10.9327   11.4275   -2.3104 N   0  0  0  0  0
    9.9243   10.4631   -1.8096 C   0  0  0  0  0
    8.5894   11.1590   -1.4887 C   0  0  0  0  0
    8.1962   12.0200   -2.5598 O   0  0  0  0  0
   12.3353   12.4210   -0.4820 C   0  0  0  0  0
   13.5644   12.2479    0.2067 O   0  0  0  0  0
   13.8618   13.2738    1.3918 P   0  0  0  0  0
   13.7651   14.7252    1.0780 O   0  0  0  0  0
   12.9788   12.7586    2.6130 O   0  0  0  0  0
   15.3196   12.8642    1.8971 O   0  0  0  0  0
    2.7146   -2.3718   -3.9410 H   0  0  0  0  0
    3.6730   -1.3257   -5.0025 H   0  0  0  0  0
    2.2704   -0.6677   -4.1373 H   0  0  0  0  0
    4.8269   -1.7300   -2.8205 H   0  0  0  0  0
    3.4302   -1.0829   -1.9567 H   0  0  0  0  0
    3.7525    1.1298   -3.0893 H   0  0  0  0  0
    5.1479    0.4850   -3.9557 H   0  0  0  0  0
    6.3092    0.0553   -1.7814 H   0  0  0  0  0
    4.9105    0.6815   -0.9048 H   0  0  0  0  0
    5.1923    2.8988   -2.0365 H   0  0  0  0  0
    6.5889    2.2735   -2.9152 H   0  0  0  0  0
    7.7679    1.8530   -0.7448 H   0  0  0  0  0
    6.3719    2.4787    0.1372 H   0  0  0  0  0
    6.6347    4.6910   -1.0103 H   0  0  0  0  0
    8.0089    4.0612   -1.9121 H   0  0  0  0  0
    9.2261    3.6487    0.2765 H   0  0  0  0  0
    7.8550    4.3085    1.1490 H   0  0  0  0  0
    7.6368    6.7032    1.4241 H   0  0  0  0  0
    8.5510    8.9502    1.0898 H   0  0  0  0  0
   11.3041    7.3720   -1.8447 H   0  0  0  0  0
   10.4164    5.1383   -1.4696 H   0  0  0  0  0
   10.3177   10.3357    0.3175 H   0  0  0  0  0
   12.4160    9.1572   -1.5486 H   0  0  0  0  0
   12.6169    9.8087    0.0778 H   0  0  0  0  0
   13.0290   11.2843   -2.1633 H   0  0  0  0  0
   10.5624   12.3805   -2.2713 H   0  0  0  0  0
    9.7529    9.7560   -2.6310 H   0  0  0  0  0
    8.6675   11.7784   -0.5891 H   0  0  0  0  0
    7.7941   10.4236   -1.3321 H   0  0  0  0  0
    8.5781   11.6534   -3.3787 H   0  0  0  0  0
   11.5116   12.4416    0.2403 H   0  0  0  0  0
   12.3606   13.3859   -1.0008 H   0  0  0  0  0
   13.3465   11.9288    2.9672 H   0  0  0  0  0
   15.9900   13.4370    1.4779 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 23 24  1  0  0  0
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 27 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL247699

>  <PubChem CID>
44438260

>  <Formula>
C20H34NO5P

>  <Molecular Weight>
399.468000

>  <IUPAC Name>
[(2S,4S,5R)-5-(hydroxymethyl)-4-(4-octylphenyl)pyrrolidin-2-yl]methyl dihydrogen phosphate

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)C2CC(NC2CO)COP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)[C@@H]2C[C@H](N[C@H]2CO)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C20H34NO5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-13-18(21-20(19)14-22)15-26-27(23,24)25/h9-12,18-22H,2-8,13-15H2,1H3,(H2,23,24,25)/t18-,19-,20-/m0/s1

>  <InChI Key>
DKHSWCUVNLYVPR-UFYCRDLUSA-N

