
 CHEMBL3815090

 85 86  0  0  0  0  0  0  0  0999 V2000
   12.4707    0.9577   13.5836 C   0  0  0  0  0
   11.7460    1.7398   12.5000 C   0  0  0  0  0
   12.6919    2.1350   11.3666 C   0  0  0  0  0
   11.9595    2.9281   10.2830 C   0  0  0  0  0
   12.9019    3.3068    9.1402 C   0  0  0  0  0
   12.1724    4.1000    8.0545 C   0  0  0  0  0
   13.1217    4.4731    6.9159 C   0  0  0  0  0
   12.4013    5.2489    5.8120 C   0  0  0  0  0
   13.3703    5.6210    4.6899 C   0  0  0  0  0
   12.6644    6.3473    3.5478 C   0  0  0  0  0
   13.6513    6.7249    2.4467 C   0  0  0  0  0
   12.9172    7.2863    1.3517 O   0  0  0  0  0
   13.5250    8.4184    0.8783 C   0  0  0  0  0
   13.0289    9.6439    1.3292 C   0  0  0  0  0
   13.5878   10.8329    0.8672 C   0  0  0  0  0
   14.6306   10.7937   -0.0553 C   0  0  0  0  0
   15.1070    9.5666   -0.5255 C   0  0  0  0  0
   14.5544    8.3575   -0.0729 C   0  0  0  0  0
   15.0731    7.0505   -0.6265 C   0  0  0  0  0
   14.0562    6.3399   -1.5168 C   0  0  0  0  0
   14.6014    5.0294   -2.0299 C   0  0  0  0  0
   15.7876    4.7333   -2.0862 O   0  0  0  0  0
   13.5722    4.2474   -2.4544 O   0  0  0  0  0
   13.9270    2.9900   -3.0454 C   0  0  0  0  0
   13.9797    3.1413   -4.5450 C   0  0  0  0  0
   15.2230    3.2553   -5.1872 C   0  0  0  0  0
   15.2982    3.4712   -6.5649 C   0  0  0  0  0
   14.1323    3.6019   -7.3153 C   0  0  0  0  0
   12.8911    3.5047   -6.6901 C   0  0  0  0  0
   12.8176    3.2448   -5.3200 C   0  0  0  0  0
   11.5912    3.1932   -4.7204 O   0  0  0  0  0
   10.5950    1.9368   -4.8556 P   0  0  0  0  0
    9.2671    2.0886   -4.1856 O   0  0  0  0  0
   10.4877    1.6346   -6.4298 O   0  0  0  0  0
   11.4252    0.6488   -4.3561 O   0  0  0  0  0
   10.6820   -0.5604   -4.2319 C   0  0  0  0  0
   11.5808   -1.6883   -3.7218 C   0  0  0  0  0
   11.8192   -1.4814   -2.2236 C   0  0  0  0  0
   12.6205   -0.7143   -1.7166 O   0  0  0  0  0
   11.0015   -2.2236   -1.4408 O   0  0  0  0  0
   10.9597   -3.0149   -3.9792 N   0  0  0  0  0
   11.7736    0.6783   14.3797 H   0  0  0  0  0
   13.2727    1.5553   14.0286 H   0  0  0  0  0
   12.9095    0.0402   13.1787 H   0  0  0  0  0
   11.2986    2.6375   12.9424 H   0  0  0  0  0
   10.9258    1.1298   12.1040 H   0  0  0  0  0
   13.1345    1.2329   10.9267 H   0  0  0  0  0
   13.5166    2.7365   11.7680 H   0  0  0  0  0
   11.5287    3.8367   10.7208 H   0  0  0  0  0
   11.1271    2.3319    9.8899 H   0  0  0  0  0
   13.3322    2.3974    8.7032 H   0  0  0  0  0
   13.7355    3.9019    9.5328 H   0  0  0  0  0
   11.7428    5.0108    8.4887 H   0  0  0  0  0
   11.3400    3.5046    7.6603 H   0  0  0  0  0
   13.5623    3.5617    6.4933 H   0  0  0  0  0
   13.9477    5.0773    7.3105 H   0  0  0  0  0
   11.9538    6.1590    6.2293 H   0  0  0  0  0
   11.5832    4.6402    5.4083 H   0  0  0  0  0
   13.8468    4.7123    4.3019 H   0  0  0  0  0
   14.1688    6.2564    5.0922 H   0  0  0  0  0
   12.1687    7.2535    3.9175 H   0  0  0  0  0
   11.8700    5.7171    3.1290 H   0  0  0  0  0
   14.1585    5.8248    2.0822 H   0  0  0  0  0
   14.4116    7.4100    2.8458 H   0  0  0  0  0
   12.2073    9.6684    2.0395 H   0  0  0  0  0
   13.2074   11.7870    1.2216 H   0  0  0  0  0
   15.0685   11.7202   -0.4186 H   0  0  0  0  0
   15.9127    9.5631   -1.2569 H   0  0  0  0  0
   15.3841    6.4030    0.2016 H   0  0  0  0  0
   15.9914    7.2349   -1.1998 H   0  0  0  0  0
   13.7966    6.9638   -2.3794 H   0  0  0  0  0
   13.1395    6.1309   -0.9550 H   0  0  0  0  0
   13.1564    2.2626   -2.7680 H   0  0  0  0  0
   14.8682    2.5950   -2.6434 H   0  0  0  0  0
   16.1446    3.2025   -4.6084 H   0  0  0  0  0
   16.2689    3.5678   -7.0457 H   0  0  0  0  0
   14.1916    3.8059   -8.3815 H   0  0  0  0  0
   11.9857    3.6626   -7.2715 H   0  0  0  0  0
   11.3407    1.3413   -6.7963 H   0  0  0  0  0
   10.2880   -0.8127   -5.2231 H   0  0  0  0  0
    9.8354   -0.3993   -3.5546 H   0  0  0  0  0
   12.5581   -1.6686   -4.2166 H   0  0  0  0  0
   11.2409   -1.9537   -0.5282 H   0  0  0  0  0
   10.1454   -3.0938   -3.3609 H   0  0  0  0  0
   11.5959   -3.7366   -3.6360 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
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 17 68  1  0  0  0
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 19 20  1  0  0  0
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 19 70  1  0  0  0
 20 21  1  0  0  0
 20 71  1  0  0  0
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 21 23  1  0  0  0
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 30 31  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 79  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 80  1  0  0  0
 36 81  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 82  1  0  0  0
 38 40  1  0  0  0
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 41 84  1  0  0  0
 41 85  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3815090

>  <PubChem CID>
127051792

>  <Formula>
C30H44NO9P

>  <Molecular Weight>
593.654000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[2-[3-(2-undecoxyphenyl)propanoyloxymethyl]phenoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OCC2=CC=CC=C2OP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OCC2=CC=CC=C2OP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C30H44NO9P/c1-2-3-4-5-6-7-8-9-14-21-37-27-17-12-10-15-24(27)19-20-29(32)38-22-25-16-11-13-18-28(25)40-41(35,36)39-23-26(31)30(33)34/h10-13,15-18,26H,2-9,14,19-23,31H2,1H3,(H,33,34)(H,35,36)/t26-/m0/s1

>  <InChI Key>
UDMRSZRXXMZWJZ-SANMLTNESA-N

