
 CHEMBL3814643

 78 81  0  0  0  0  0  0  0  0999 V2000
   -4.3618    0.7948    3.0750 C   0  0  0  0  0
   -3.8720    2.2136    3.1407 C   0  0  0  0  0
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   -8.0484    2.1249   -0.8817 O   0  0  0  0  0
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   -8.6442    3.1769   -3.2839 H   0  0  0  0  0
   -6.4894    4.3917   -5.1232 H   0  0  0  0  0
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   -9.3902    4.4593   -5.5202 H   0  0  0  0  0
   -8.2634    5.1256   -6.4612 H   0  0  0  0  0
   -3.8852    3.6926   -2.5605 H   0  0  0  0  0
   -2.4735    3.1417   -3.4431 H   0  0  0  0  0
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   -2.3674    5.3474   -1.2954 H   0  0  0  0  0
   -4.0714    6.8251   -2.0912 H   0  0  0  0  0
   -4.8633    8.3987   -3.8193 H   0  0  0  0  0
   -3.8434    8.3799   -6.0786 H   0  0  0  0  0
   -2.0442    6.8127   -6.6139 H   0  0  0  0  0
   -0.2499    5.7441   -6.6905 H   0  0  0  0  0
    0.6594    4.4737   -5.9371 H   0  0  0  0  0
    1.8855    4.9034   -3.7043 H   0  0  0  0  0
    3.5705    8.8523   -3.4281 H   0  0  0  0  0
    2.0378    9.6340   -5.2017 H   0  0  0  0  0
    0.4448    8.0711   -6.2544 H   0  0  0  0  0
    5.9738    6.5096   -1.4262 H   0  0  0  0  0
    6.5685    7.7696    0.6278 H   0  0  0  0  0
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  1  6  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3814643

>  <PubChem CID>
127048989

>  <Formula>
C31H34NO11P

>  <Molecular Weight>
627.583000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[[(2R,3R)-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]-3,6-dihydro-2H-pyran-2-yl]methoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1C=CC(C(O1)COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC2=CC=CC=C2OCC3=CC(=CC=C3)OC4=CC=CC=C4

>  <Isomeric SMILES>
C1C=C[C@H]([C@H](O1)COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC2=CC=CC=C2OCC3=CC(=CC=C3)OC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H34NO11P/c32-26(31(34)35)20-40-44(36,37)41-21-29-28(14-7-17-38-29)43-30(33)16-15-23-9-4-5-13-27(23)39-19-22-8-6-12-25(18-22)42-24-10-2-1-3-11-24/h1-14,18,26,28-29H,15-17,19-21,32H2,(H,34,35)(H,36,37)/t26-,28+,29+/m0/s1

>  <InChI Key>
QUMUJVAMABZIDA-WIIGKZCBSA-N

