
 CHEMBL3815069

 83 86  0  0  0  0  0  0  0  0999 V2000
    2.2025   -0.5329    8.0047 C   0  0  0  0  0
    2.7468   -1.8935    7.6849 C   0  0  0  0  0
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    4.3870   -5.6184    6.7375 O   0  0  0  0  0
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    3.8701   -7.6552    5.6662 C   0  0  0  0  0
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    4.1284   -5.1018    1.3485 O   0  0  0  0  0
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    1.1330   -0.4651    7.7797 H   0  0  0  0  0
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    4.0825   -8.1675    6.6005 H   0  0  0  0  0
    3.3731   -9.4635    4.6071 H   0  0  0  0  0
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    3.8791   -4.5328    4.3064 H   0  0  0  0  0
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    5.6617   -7.1223    0.8533 H   0  0  0  0  0
    6.0143   -8.1764   -1.3668 H   0  0  0  0  0
    4.8428   -7.2773   -3.3618 H   0  0  0  0  0
    3.3418   -5.3270   -3.1490 H   0  0  0  0  0
    2.1261   -3.9501   -0.0205 H   0  0  0  0  0
    2.0207   -3.8932   -1.7526 H   0  0  0  0  0
    4.0490   -2.5030   -1.9269 H   0  0  0  0  0
    4.3242   -2.5846   -0.1781 H   0  0  0  0  0
    2.8730    1.5003   -0.6022 H   0  0  0  0  0
    1.3410    0.6809   -0.8615 H   0  0  0  0  0
    3.1879    1.6638   -3.0804 H   0  0  0  0  0
    1.3972    1.4585   -4.6329 H   0  0  0  0  0
   -0.8137    0.5474   -4.0815 H   0  0  0  0  0
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   -0.5738    2.9622   -3.9417 H   0  0  0  0  0
   -1.6107    2.4405   -2.6104 H   0  0  0  0  0
    0.1413    4.1315   -1.9428 H   0  0  0  0  0
    0.2685    2.6445   -1.0131 H   0  0  0  0  0
    3.8335   -0.6632   -5.3635 H   0  0  0  0  0
    2.6473   -2.9326   -7.2186 H   0  0  0  0  0
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    2.9642   -4.9459   -5.6033 H   0  0  0  0  0
   -0.8007   -6.0886   -5.6390 H   0  0  0  0  0
    2.4077   -6.5241   -7.2601 H   0  0  0  0  0
    1.3719   -5.5300   -7.9915 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3815069

>  <PubChem CID>
127051443

>  <Formula>
C32H38NO11P

>  <Molecular Weight>
643.626000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R,3R)-2-[3-[2-[[3-(4-methylphenoxy)phenyl]methoxy]phenyl]propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1=CC=C(C=C1)OC2=CC=CC(=C2)COC3=CC=CC=C3CCC(=O)OCC4C(CCCO4)OP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)OC2=CC=CC(=C2)COC3=CC=CC=C3CCC(=O)OC[C@@H]4[C@@H](CCCO4)OP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C32H38NO11P/c1-22-11-14-25(15-12-22)43-26-8-4-6-23(18-26)19-40-28-9-3-2-7-24(28)13-16-31(34)41-21-30-29(10-5-17-39-30)44-45(37,38)42-20-27(33)32(35)36/h2-4,6-9,11-12,14-15,18,27,29-30H,5,10,13,16-17,19-21,33H2,1H3,(H,35,36)(H,37,38)/t27-,29+,30+/m0/s1

>  <InChI Key>
LBSSBBQXJGJPJY-GNSPLJBXSA-N

