
 CHEMBL3894544

 43 43  0  0  0  0  0  0  0  0999 V2000
    0.6431   -0.6053    0.0842 C   0  0  0  0  0
    1.1139   -1.7872    0.6702 C   0  0  0  0  0
    0.2657   -2.8841    0.8170 C   0  0  0  0  0
   -1.0690   -2.7699    0.4307 C   0  0  0  0  0
   -1.5411   -1.5915   -0.1547 C   0  0  0  0  0
   -0.6865   -0.4981   -0.3486 C   0  0  0  0  0
   -1.1798    0.7567   -1.0279 C   0  0  0  0  0
   -1.5490    0.4295   -2.3786 O   0  0  0  0  0
   -2.5751    1.6246   -0.2708 P   0  0  0  0  0
   -3.8153    0.8159   -0.0247 O   0  0  0  0  0
   -2.0000    2.5004    1.1724 C   0  0  0  0  0
   -0.8556    3.5033    1.0280 C   0  0  0  0  0
   -1.1134    4.7038    0.1071 C   0  0  0  0  0
   -2.4180    5.4287    0.4646 C   0  0  0  0  0
   -3.5396    5.0529    0.1569 O   0  0  0  0  0
   -2.2385    6.5250    1.2327 O   0  0  0  0  0
    0.0482    5.6215    0.1937 N   0  0  0  0  0
   -2.9168    2.7891   -1.3441 O   0  0  0  0  0
    0.6237   -4.1026    1.3238 O   0  0  0  0  0
    2.0160   -4.4226    1.2553 C   0  0  0  0  0
    2.1804   -6.2062    1.2661 P   0  0  0  0  0
    3.5641   -6.7672    1.2249 O   0  0  0  0  0
    1.3664   -6.7677    2.5294 O   0  0  0  0  0
    1.2930   -6.7703    0.0535 O   0  0  0  0  0
    1.3358    0.2230   -0.0497 H   0  0  0  0  0
    2.1491   -1.8238    0.9938 H   0  0  0  0  0
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   -2.5792   -1.5445   -0.4818 H   0  0  0  0  0
   -0.3569    1.4738   -1.1137 H   0  0  0  0  0
   -2.1568    1.1381   -2.6721 H   0  0  0  0  0
   -1.6832    1.7379    1.8945 H   0  0  0  0  0
   -2.8618    2.9957    1.6332 H   0  0  0  0  0
    0.0364    2.9724    0.6743 H   0  0  0  0  0
   -0.6178    3.8686    2.0366 H   0  0  0  0  0
   -1.1777    4.3933   -0.9393 H   0  0  0  0  0
   -3.1433    6.8583    1.4169 H   0  0  0  0  0
    0.0168    6.0748    1.1122 H   0  0  0  0  0
   -0.0989    6.3903   -0.4625 H   0  0  0  0  0
   -3.6857    3.3456   -1.0736 H   0  0  0  0  0
    2.5312   -3.9975    2.1222 H   0  0  0  0  0
    2.4727   -4.0609    0.3274 H   0  0  0  0  0
    1.5421   -7.7081    2.7082 H   0  0  0  0  0
    1.4710   -7.7051   -0.1529 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 18  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3894544

>  <PubChem CID>
134136583

>  <Formula>
C12H19NO9P2

>  <Molecular Weight>
383.230000

>  <IUPAC Name>
(2S)-2-amino-4-[hydroxy-[hydroxy-[4-(phosphonomethoxy)phenyl]methyl]phosphoryl]butanoic acid

>  <XlogP>
-5.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC(=CC=C1C(O)P(=O)(CCC(C(=O)O)N)O)OCP(=O)(O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1C(O)P(=O)(CC[C@@H](C(=O)O)N)O)OCP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C12H19NO9P2/c13-10(11(14)15)5-6-23(17,18)12(16)8-1-3-9(4-2-8)22-7-24(19,20)21/h1-4,10,12,16H,5-7,13H2,(H,14,15)(H,17,18)(H2,19,20,21)/t10-,12?/m0/s1

>  <InChI Key>
NOROSKGWRWLDSW-NUHJPDEHSA-N

