
 CHEMBL1092315

 35 34  0  0  0  0  0  0  0  0999 V2000
    2.4375    2.6219    1.5662 C   0  0  0  0  0
    1.4800    1.4333    1.6634 C   0  0  0  0  0
    0.3722    1.3026    0.2662 P   0  0  0  0  0
    1.0358    1.0505   -1.0505 O   0  0  0  0  0
   -0.8773    0.0993    0.7064 C   0  0  0  0  0
   -1.9381   -0.1630   -0.3655 C   0  0  0  0  0
   -2.7485   -1.4201   -0.0079 C   0  0  0  0  0
   -3.8566   -1.7538   -0.9750 C   0  0  0  0  0
   -4.8292   -2.4443   -0.7241 O   0  0  0  0  0
   -3.6530   -1.2968   -2.2226 O   0  0  0  0  0
   -2.8704    1.0172   -0.4816 C   0  0  0  0  0
   -3.9586    1.1405    0.0546 O   0  0  0  0  0
   -2.3972    2.0030   -1.2720 O   0  0  0  0  0
   -0.4103    2.7097    0.2635 O   0  0  0  0  0
    3.4233    2.7381    2.7317 C   0  0  0  0  0
    2.7144    3.0077    4.0682 C   0  0  0  0  0
    1.6443    3.5720    4.2326 O   0  0  0  0  0
    3.4415    2.6144    5.1411 O   0  0  0  0  0
    4.2632    1.5239    2.8162 N   0  0  0  0  0
    2.9933    2.5507    0.6225 H   0  0  0  0  0
    1.8475    3.5442    1.4976 H   0  0  0  0  0
    0.8774    1.5098    2.5744 H   0  0  0  0  0
    2.0390    0.4939    1.7273 H   0  0  0  0  0
   -1.3511    0.4121    1.6443 H   0  0  0  0  0
   -0.3433   -0.8349    0.9181 H   0  0  0  0  0
   -1.4552   -0.3152   -1.3393 H   0  0  0  0  0
   -3.2110   -1.2923    0.9791 H   0  0  0  0  0
   -2.0863   -2.2920    0.0372 H   0  0  0  0  0
   -4.4271   -1.6342   -2.7231 H   0  0  0  0  0
   -3.1660    2.6156   -1.3462 H   0  0  0  0  0
   -0.9531    2.8164   -0.5504 H   0  0  0  0  0
    4.0799    3.5996    2.5609 H   0  0  0  0  0
    2.8700    2.8450    5.9031 H   0  0  0  0  0
    4.9366    1.5317    2.0513 H   0  0  0  0  0
    4.8052    1.5840    3.6825 H   0  0  0  0  0
  1 15  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3 14  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 29  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1092315

>  <PubChem CID>
24779945

>  <Formula>
C9H16NO8P

>  <Molecular Weight>
297.200000

>  <IUPAC Name>
2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]methyl]butanedioic acid

>  <XlogP>
-5.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C(CP(=O)(CC(CC(=O)O)C(=O)O)O)C(C(=O)O)N

>  <Isomeric SMILES>
C(CP(=O)(CC(CC(=O)O)C(=O)O)O)[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C9H16NO8P/c10-6(9(15)16)1-2-19(17,18)4-5(8(13)14)3-7(11)12/h5-6H,1-4,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t5?,6-/m0/s1

>  <InChI Key>
PGKLRXONCFHSCZ-GDVGLLTNSA-N

