
 CHEMBL1093009

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.8244   -1.5597   -0.8341 C   0  0  0  0  0
    3.6002   -3.0372   -0.5279 C   0  0  0  0  0
    4.1351   -3.9172   -1.6243 C   0  0  0  0  0
    4.2839   -3.6278   -2.7985 O   0  0  0  0  0
    4.4166   -5.1589   -1.1839 O   0  0  0  0  0
    3.3269   -0.6728    0.3016 C   0  0  0  0  0
    3.3080    1.0702   -0.0993 P   0  0  0  0  0
    2.4927    1.3929   -1.3165 O   0  0  0  0  0
    2.8339    1.9353    1.3934 C   0  0  0  0  0
    3.0938    3.4436    1.4759 C   0  0  0  0  0
    2.3112    4.3368    0.4997 C   0  0  0  0  0
    2.8082    4.1180   -0.9312 C   0  0  0  0  0
    3.9825    3.9444   -1.2428 O   0  0  0  0  0
    1.8035    3.9364   -1.8149 O   0  0  0  0  0
    0.8550    4.1011    0.6295 N   0  0  0  0  0
    4.8565    1.4619   -0.3072 O   0  0  0  0  0
    4.8896   -1.3654   -1.0089 H   0  0  0  0  0
    3.3097   -1.2897   -1.7640 H   0  0  0  0  0
    2.5313   -3.2498   -0.4161 H   0  0  0  0  0
    4.1070   -3.2948    0.4089 H   0  0  0  0  0
    4.7333   -5.6261   -1.9855 H   0  0  0  0  0
    3.9355   -0.8373    1.1974 H   0  0  0  0  0
    2.2984   -0.9524    0.5581 H   0  0  0  0  0
    3.3905    1.4697    2.2160 H   0  0  0  0  0
    1.7783    1.7218    1.5915 H   0  0  0  0  0
    4.1684    3.6192    1.3405 H   0  0  0  0  0
    2.8597    3.7675    2.4985 H   0  0  0  0  0
    2.5036    5.3886    0.7411 H   0  0  0  0  0
    2.1537    3.2440   -2.4239 H   0  0  0  0  0
    0.6357    3.2278    0.1402 H   0  0  0  0  0
    0.3825    4.7989    0.0476 H   0  0  0  0  0
    4.9734    2.3461   -0.7325 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7 16  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1093009

>  <PubChem CID>
46197776

>  <Formula>
C8H16NO6P

>  <Molecular Weight>
253.191000

>  <IUPAC Name>
(2S)-2-amino-4-[3-carboxypropyl(hydroxy)phosphoryl]butanoic acid

>  <XlogP>
-4.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C8H16NO6P/c9-6(8(12)13)3-5-16(14,15)4-1-2-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1

>  <InChI Key>
UWTAKVXESRYQRN-LURJTMIESA-N

