
 CHEMBL3813751

 87 88  0  0  0  0  0  0  0  0999 V2000
    5.9600    7.2673   12.8492 C   0  0  0  0  0
    5.8892    7.5783   11.3628 C   0  0  0  0  0
    7.2153    7.2804   10.6640 C   0  0  0  0  0
    7.1408    7.6056    9.1714 C   0  0  0  0  0
    8.4610    7.2916    8.4666 C   0  0  0  0  0
    8.3894    7.6316    6.9771 C   0  0  0  0  0
    9.7102    7.3187    6.2739 C   0  0  0  0  0
    9.6493    7.6728    4.7872 C   0  0  0  0  0
   10.9807    7.3756    4.0983 C   0  0  0  0  0
   10.9387    7.7311    2.6140 C   0  0  0  0  0
   12.2810    7.4526    1.9449 C   0  0  0  0  0
   12.1656    7.7446    0.5459 O   0  0  0  0  0
   13.1664    8.5767    0.1174 C   0  0  0  0  0
   12.8222    9.9101   -0.1103 C   0  0  0  0  0
   13.7810   10.8055   -0.5776 C   0  0  0  0  0
   15.0772   10.3621   -0.8320 C   0  0  0  0  0
   15.4140    9.0209   -0.6289 C   0  0  0  0  0
   14.4601    8.1048   -0.1594 C   0  0  0  0  0
   14.8434    6.6569    0.0329 C   0  0  0  0  0
   14.1791    5.7313   -0.9840 C   0  0  0  0  0
   14.2437    4.2949   -0.5310 C   0  0  0  0  0
   14.3569    3.9273    0.6299 O   0  0  0  0  0
   14.0845    3.4692   -1.6036 O   0  0  0  0  0
   14.0872    2.0726   -1.2768 C   0  0  0  0  0
   14.1938    1.2509   -2.5627 C   0  0  0  0  0
   15.5282    1.5099   -3.3086 C   0  0  0  0  0
   15.7309    0.4780   -4.3820 C   0  0  0  0  0
   15.0009   -0.6473   -4.4154 C   0  0  0  0  0
   13.9675   -0.9778   -3.3785 C   0  0  0  0  0
   14.0593   -0.1411   -2.2220 O   0  0  0  0  0
   16.6281    1.4060   -2.4223 O   0  0  0  0  0
   17.8306    2.4416   -2.5951 P   0  0  0  0  0
   18.3700    2.6108   -3.9771 O   0  0  0  0  0
   17.2345    3.8157   -2.0215 O   0  0  0  0  0
   18.8942    2.0189   -1.4752 O   0  0  0  0  0
   20.1937    2.5801   -1.5509 C   0  0  0  0  0
   21.0975    1.9473   -0.4909 C   0  0  0  0  0
   21.4496    0.5205   -0.9245 C   0  0  0  0  0
   20.8047   -0.4926   -0.7139 O   0  0  0  0  0
   22.5975    0.4515   -1.6404 O   0  0  0  0  0
   22.3353    2.7553   -0.3115 N   0  0  0  0  0
    4.9987    7.4804   13.3270 H   0  0  0  0  0
    6.7260    7.8754   13.3408 H   0  0  0  0  0
    6.1973    6.2122   13.0186 H   0  0  0  0  0
    5.6257    8.6339   11.2285 H   0  0  0  0  0
    5.0880    6.9836   10.9088 H   0  0  0  0  0
    7.4717    6.2224   10.7981 H   0  0  0  0  0
    8.0165    7.8683   11.1284 H   0  0  0  0  0
    6.8969    8.6668    9.0393 H   0  0  0  0  0
    6.3316    7.0276    8.7086 H   0  0  0  0  0
    8.6998    6.2282    8.5901 H   0  0  0  0  0
    9.2726    7.8617    8.9349 H   0  0  0  0  0
    8.1510    8.6951    6.8545 H   0  0  0  0  0
    7.5786    7.0617    6.5073 H   0  0  0  0  0
    9.9441    6.2531    6.3883 H   0  0  0  0  0
   10.5221    7.8805    6.7518 H   0  0  0  0  0
    9.4048    8.7357    4.6713 H   0  0  0  0  0
    8.8477    7.1010    4.3041 H   0  0  0  0  0
   11.2238    6.3121    4.2132 H   0  0  0  0  0
   11.7810    7.9435    4.5884 H   0  0  0  0  0
   10.6794    8.7887    2.4814 H   0  0  0  0  0
   10.1508    7.1603    2.1069 H   0  0  0  0  0
   12.5251    6.3889    2.0433 H   0  0  0  0  0
   13.0728    8.0336    2.4370 H   0  0  0  0  0
   11.8074   10.2480    0.0800 H   0  0  0  0  0
   13.5165   11.8459   -0.7462 H   0  0  0  0  0
   15.8266   11.0605   -1.1959 H   0  0  0  0  0
   16.4299    8.6971   -0.8433 H   0  0  0  0  0
   14.6123    6.3692    1.0638 H   0  0  0  0  0
   15.9329    6.5421   -0.0464 H   0  0  0  0  0
   14.6910    5.8323   -1.9485 H   0  0  0  0  0
   13.1218    5.9718   -1.1355 H   0  0  0  0  0
   13.1483    1.8280   -0.7650 H   0  0  0  0  0
   14.9085    1.8257   -0.5925 H   0  0  0  0  0
   13.3582    1.5268   -3.2218 H   0  0  0  0  0
   15.4943    2.5095   -3.7581 H   0  0  0  0  0
   16.4948    0.6636   -5.1315 H   0  0  0  0  0
   15.1607   -1.3741   -5.2063 H   0  0  0  0  0
   12.9623   -0.8906   -3.8051 H   0  0  0  0  0
   14.1014   -2.0104   -3.0417 H   0  0  0  0  0
   17.7589    4.5723   -2.3391 H   0  0  0  0  0
   20.1012    3.6587   -1.3785 H   0  0  0  0  0
   20.6020    2.4254   -2.5562 H   0  0  0  0  0
   20.5856    1.8839    0.4757 H   0  0  0  0  0
   22.6662   -0.5014   -1.8662 H   0  0  0  0  0
   22.9229    2.5884   -1.1356 H   0  0  0  0  0
   22.8692    2.3452    0.4569 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 10 62  1  0  0  0
 11 12  1  0  0  0
 11 63  1  0  0  0
 11 64  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 65  1  0  0  0
 15 16  2  0  0  0
 15 66  1  0  0  0
 16 17  1  0  0  0
 16 67  1  0  0  0
 17 18  2  0  0  0
 17 68  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 69  1  0  0  0
 19 70  1  0  0  0
 20 21  1  0  0  0
 20 71  1  0  0  0
 20 72  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 73  1  0  0  0
 24 74  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 25 75  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 26 76  1  0  0  0
 27 28  2  0  0  0
 27 77  1  0  0  0
 28 29  1  0  0  0
 28 78  1  0  0  0
 29 30  1  0  0  0
 29 79  1  0  0  0
 29 80  1  0  0  0
 31 32  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 81  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 82  1  0  0  0
 36 83  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 84  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 85  1  0  0  0
 41 86  1  0  0  0
 41 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3813751

>  <PubChem CID>
78319710

>  <Formula>
C29H46NO10P

>  <Molecular Weight>
599.658000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[[(2R,3R)-2-[3-(2-undecoxyphenyl)propanoyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]phosphoryl]oxypropanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OCC2C(C=CCO2)OP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OC[C@@H]2[C@@H](C=CCO2)OP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C29H46NO10P/c1-2-3-4-5-6-7-8-9-12-19-36-25-15-11-10-14-23(25)17-18-28(31)38-22-27-26(16-13-20-37-27)40-41(34,35)39-21-24(30)29(32)33/h10-11,13-16,24,26-27H,2-9,12,17-22,30H2,1H3,(H,32,33)(H,34,35)/t24-,26+,27+/m0/s1

>  <InChI Key>
ZEVJFWDTRLIRIP-WYMJOSIYSA-N

