
 CHEMBL3577181

 81 81  0  0  0  0  0  0  0  0999 V2000
   16.6562    0.4771   11.2879 C   0  0  0  0  0
   15.8747    1.6123   10.6463 C   0  0  0  0  0
   16.0136    1.5987    9.1242 C   0  0  0  0  0
   15.2328    2.7486    8.4867 C   0  0  0  0  0
   15.3411    2.7191    6.9615 C   0  0  0  0  0
   14.5727    3.8811    6.3306 C   0  0  0  0  0
   14.6381    3.8298    4.8036 C   0  0  0  0  0
   13.8975    5.0128    4.1788 C   0  0  0  0  0
   13.9111    4.9347    2.6520 C   0  0  0  0  0
   13.2186    6.1457    2.0310 C   0  0  0  0  0
   13.1634    6.0410    0.5078 C   0  0  0  0  0
   12.4890    7.1730   -0.0488 O   0  0  0  0  0
   13.2243    8.3193   -0.1707 C   0  0  0  0  0
   12.5477    9.5056    0.1151 C   0  0  0  0  0
   13.1912   10.7383   -0.0153 C   0  0  0  0  0
   14.5199   10.7963   -0.4500 C   0  0  0  0  0
   15.1875    9.6032   -0.7558 C   0  0  0  0  0
   14.5414    8.3708   -0.6219 C   0  0  0  0  0
   15.2029   12.1231   -0.6651 C   0  0  0  0  0
   14.8670   12.6855   -2.0386 C   0  0  0  0  0
   15.7438   13.8630   -2.3549 C   0  0  0  0  0
   15.4145   15.0297   -2.1977 O   0  0  0  0  0
   16.9432   13.4361   -2.8393 O   0  0  0  0  0
   17.8396   14.4638   -3.2887 C   0  0  0  0  0
   17.5722   14.7489   -4.7593 C   0  0  0  0  0
   18.5182   15.7974   -5.3178 C   0  0  0  0  0
   18.2288   15.9679   -6.6957 O   0  0  0  0  0
   19.1703   16.9732   -7.5138 P   0  0  0  0  0
   19.5517   18.2375   -6.8193 O   0  0  0  0  0
   20.4058   16.0245   -7.8892 O   0  0  0  0  0
   18.4575   17.1417   -8.9399 O   0  0  0  0  0
   18.9217   18.2050   -9.7569 C   0  0  0  0  0
   18.1254   18.2663  -11.0647 C   0  0  0  0  0
   16.7264   18.8379  -10.7778 C   0  0  0  0  0
   15.8172   18.2135  -10.2526 O   0  0  0  0  0
   16.5779   20.1341  -11.1496 O   0  0  0  0  0
   18.8448   19.0617  -12.0860 N   0  0  0  0  0
   16.5372    0.5028   12.3756 H   0  0  0  0  0
   17.7239    0.5588   11.0609 H   0  0  0  0  0
   16.3017   -0.4948   10.9302 H   0  0  0  0  0
   16.2350    2.5676   11.0452 H   0  0  0  0  0
   14.8180    1.5226   10.9238 H   0  0  0  0  0
   15.6483    0.6422    8.7308 H   0  0  0  0  0
   17.0727    1.6776    8.8499 H   0  0  0  0  0
   15.6144    3.7049    8.8646 H   0  0  0  0  0
   14.1778    2.6832    8.7795 H   0  0  0  0  0
   14.9465    1.7679    6.5840 H   0  0  0  0  0
   16.3956    2.7726    6.6648 H   0  0  0  0  0
   14.9891    4.8315    6.6860 H   0  0  0  0  0
   13.5246    3.8472    6.6522 H   0  0  0  0  0
   14.1979    2.8897    4.4496 H   0  0  0  0  0
   15.6853    3.8399    4.4779 H   0  0  0  0  0
   14.3641    5.9502    4.5054 H   0  0  0  0  0
   12.8597    5.0277    4.5339 H   0  0  0  0  0
   13.4094    4.0147    2.3284 H   0  0  0  0  0
   14.9463    4.8824    2.2933 H   0  0  0  0  0
   13.7426    7.0632    2.3250 H   0  0  0  0  0
   12.1978    6.2440    2.4210 H   0  0  0  0  0
   12.5663    5.1634    0.2330 H   0  0  0  0  0
   14.1541    5.8768    0.0731 H   0  0  0  0  0
   11.5115    9.4693    0.4416 H   0  0  0  0  0
   12.6429   11.6499    0.2106 H   0  0  0  0  0
   16.2115    9.6254   -1.1228 H   0  0  0  0  0
   15.0784    7.4747   -0.9121 H   0  0  0  0  0
   16.2872   12.0007   -0.5462 H   0  0  0  0  0
   14.9004   12.8285    0.1195 H   0  0  0  0  0
   13.8203   13.0091   -2.0885 H   0  0  0  0  0
   14.9904   11.9376   -2.8321 H   0  0  0  0  0
   18.8564   14.0779   -3.1580 H   0  0  0  0  0
   17.7571   15.3674   -2.6734 H   0  0  0  0  0
   16.5336   15.0715   -4.9032 H   0  0  0  0  0
   17.6551   13.8212   -5.3398 H   0  0  0  0  0
   19.5595   15.4783   -5.2046 H   0  0  0  0  0
   18.3808   16.7523   -4.7997 H   0  0  0  0  0
   20.0919   15.2206   -8.3397 H   0  0  0  0  0
   19.9816   18.0225   -9.9688 H   0  0  0  0  0
   18.8366   19.1503   -9.2087 H   0  0  0  0  0
   17.9742   17.2610  -11.4739 H   0  0  0  0  0
   17.3943   20.4778  -11.5539 H   0  0  0  0  0
   19.2774   19.9116  -11.7378 H   0  0  0  0  0
   18.2942   19.2032  -12.9309 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
 10 57  1  0  0  0
 10 58  1  0  0  0
 11 12  1  0  0  0
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 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 61  1  0  0  0
 15 16  2  0  0  0
 15 62  1  0  0  0
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 16 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
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 24 70  1  0  0  0
 25 26  1  0  0  0
 25 71  1  0  0  0
 25 72  1  0  0  0
 26 27  1  0  0  0
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 27 28  1  0  0  0
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 28 30  1  0  0  0
 28 29  2  0  0  0
 30 75  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 76  1  0  0  0
 32 77  1  0  0  0
 33 37  1  0  0  0
 33 34  1  0  0  0
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 36 79  1  0  0  0
 37 80  1  0  0  0
 37 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577181

>  <PubChem CID>
122177527

>  <Formula>
C26H44NO9P

>  <Molecular Weight>
545.610000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[3-[3-(4-undecoxyphenyl)propanoyloxy]propoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC=C(C=C1)CCC(=O)OCCCOP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCCCCCOC1=CC=C(C=C1)CCC(=O)OCCCOP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-18-33-23-15-12-22(13-16-23)14-17-25(28)34-19-11-20-35-37(31,32)36-21-24(27)26(29)30/h12-13,15-16,24H,2-11,14,17-21,27H2,1H3,(H,29,30)(H,31,32)/t24-/m0/s1

>  <InChI Key>
LSCJPEVNUYGUBE-DEOSSOPVSA-N

