
 CHEMBL3927149

 44 44  0  0  0  0  0  0  0  0999 V2000
   -0.8375   -0.7793    1.5386 C   0  0  0  0  0
   -0.2289    0.3947    1.9848 C   0  0  0  0  0
    0.6389    1.1077    1.1517 C   0  0  0  0  0
    0.9435    0.6203   -0.1256 C   0  0  0  0  0
    0.3243   -0.5668   -0.5632 C   0  0  0  0  0
   -0.5672   -1.2771    0.2588 C   0  0  0  0  0
   -1.2409   -2.5278   -0.2564 C   0  0  0  0  0
   -1.0074   -3.6113    0.6599 O   0  0  0  0  0
   -3.0340   -2.4389   -0.4978 P   0  0  0  0  0
   -3.8025   -2.3714    0.7888 O   0  0  0  0  0
   -3.3639   -1.1592   -1.6953 C   0  0  0  0  0
   -4.8271   -1.0875   -2.1268 C   0  0  0  0  0
   -5.0837   -0.0153   -3.1892 C   0  0  0  0  0
   -4.4514   -0.4181   -4.5313 C   0  0  0  0  0
   -3.2721   -0.3218   -4.8287 O   0  0  0  0  0
   -5.3271   -0.9723   -5.4001 O   0  0  0  0  0
   -6.5472    0.1708   -3.3379 N   0  0  0  0  0
   -3.3757   -3.8117   -1.2833 O   0  0  0  0  0
    1.8745    1.2643   -1.0879 C   0  0  0  0  0
    1.9971    0.9403   -2.2569 O   0  0  0  0  0
    2.6232    2.2529   -0.5777 O   0  0  0  0  0
    1.1914    2.2406    1.6861 O   0  0  0  0  0
    0.4951    3.4120    1.2655 C   0  0  0  0  0
   -0.5420    3.8485    2.2810 C   0  0  0  0  0
   -1.7049    3.4831    2.3291 O   0  0  0  0  0
   -0.0567    4.7004    3.2074 O   0  0  0  0  0
   -1.5269   -1.2946    2.2058 H   0  0  0  0  0
   -0.4445    0.7606    2.9865 H   0  0  0  0  0
    0.5512   -0.9442   -1.5612 H   0  0  0  0  0
   -0.7879   -2.8254   -1.2082 H   0  0  0  0  0
   -1.6411   -3.4890    1.3941 H   0  0  0  0  0
   -2.7176   -1.3449   -2.5582 H   0  0  0  0  0
   -3.0628   -0.1947   -1.2714 H   0  0  0  0  0
   -5.4334   -0.8853   -1.2344 H   0  0  0  0  0
   -5.1402   -2.0719   -2.4973 H   0  0  0  0  0
   -4.6573    0.9485   -2.8907 H   0  0  0  0  0
   -4.7742   -1.2110   -6.1738 H   0  0  0  0  0
   -6.9246   -0.6864   -3.7519 H   0  0  0  0  0
   -6.7103    0.8829   -4.0510 H   0  0  0  0  0
   -3.2356   -4.6122   -0.7363 H   0  0  0  0  0
    3.2089    2.5171   -1.3173 H   0  0  0  0  0
    0.0068    3.3064    0.2877 H   0  0  0  0  0
    1.2291    4.2181    1.1518 H   0  0  0  0  0
   -0.8137    4.8573    3.8097 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8 31  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 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
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 13 14  1  0  0  0
 13 36  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
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 22 23  1  0  0  0
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 24 25  2  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3927149

>  <PubChem CID>
71042039

>  <Formula>
C14H18NO10P

>  <Molecular Weight>
391.269000

>  <IUPAC Name>
5-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]-2-(carboxymethoxy)benzoic acid

>  <XlogP>
-4.3

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C14H18NO10P/c15-9(13(20)21)3-4-26(23,24)14(22)7-1-2-10(25-6-11(16)17)8(5-7)12(18)19/h1-2,5,9,14,22H,3-4,6,15H2,(H,16,17)(H,18,19)(H,20,21)(H,23,24)/t9-,14?/m0/s1

>  <InChI Key>
HLBMHNZCZUXUSO-CUVJYRNJSA-N

