
 CHEMBL1092251

 32 31  0  0  0  0  0  0  0  0999 V2000
    0.5619    1.3542    1.2657 C   0  0  0  0  0
   -0.1707    0.0888    0.8149 C   0  0  0  0  0
   -1.9418    0.0913    1.0592 P   0  0  0  0  0
   -2.7223    1.1292    0.3160 O   0  0  0  0  0
   -2.5856   -1.5756    0.9479 C   0  0  0  0  0
   -4.0981   -1.6165    1.1683 C   0  0  0  0  0
   -4.4640   -1.1868    2.5569 C   0  0  0  0  0
   -5.2066   -0.2694    2.8582 O   0  0  0  0  0
   -3.9162   -1.9697    3.5050 O   0  0  0  0  0
   -2.2571   -2.2012   -0.3721 C   0  0  0  0  0
   -1.5584   -1.7342   -1.2518 O   0  0  0  0  0
   -2.7457   -3.4515   -0.5044 O   0  0  0  0  0
   -2.0615    0.4139    2.6423 O   0  0  0  0  0
    0.2080    2.6081    0.4567 C   0  0  0  0  0
    0.9009    3.8496    1.0402 C   0  0  0  0  0
    1.3661    3.9756    2.1609 O   0  0  0  0  0
    0.9161    4.8923    0.1777 O   0  0  0  0  0
    0.5843    2.4280   -0.9609 N   0  0  0  0  0
    0.3388    1.5322    2.3248 H   0  0  0  0  0
    1.6439    1.1740    1.2113 H   0  0  0  0  0
    0.2353   -0.7556    1.3845 H   0  0  0  0  0
    0.0578   -0.1149   -0.2351 H   0  0  0  0  0
   -2.0654   -2.1727    1.7070 H   0  0  0  0  0
   -4.5197   -2.6163    1.0152 H   0  0  0  0  0
   -4.6028   -0.9487    0.4606 H   0  0  0  0  0
   -4.2210   -1.5657    4.3452 H   0  0  0  0  0
   -2.4318   -3.7448   -1.3873 H   0  0  0  0  0
   -2.2873    1.3537    2.8093 H   0  0  0  0  0
   -0.8654    2.8072    0.5186 H   0  0  0  0  0
    1.3269    5.6190    0.6913 H   0  0  0  0  0
    1.5983    2.3520   -1.0352 H   0  0  0  0  0
    0.3460    3.2957   -1.4496 H   0  0  0  0  0
  1 14  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3 13  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 27  1  0  0  0
 13 28  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1092251

>  <PubChem CID>
24779942

>  <Formula>
C8H14NO8P

>  <Molecular Weight>
283.173000

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

>  <XlogP>
-5.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C8H14NO8P/c9-4(7(12)13)1-2-18(16,17)5(8(14)15)3-6(10)11/h4-5H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

>  <InChI Key>
WCHLSNCUKVAGGK-UHFFFAOYSA-N

