
 CHEMBL1093612

 36 35  0  0  0  0  0  0  0  0999 V2000
    5.3582   -1.0704   -0.2646 C   0  0  0  0  0
    4.9183   -0.4196    1.0461 C   0  0  0  0  0
    3.6156   -0.8275    1.4312 O   0  0  0  0  0
    4.5242   -0.7160   -1.5142 C   0  0  0  0  0
    3.0300   -1.0397   -1.4179 C   0  0  0  0  0
    2.6274   -2.7228   -0.9968 P   0  0  0  0  0
    3.0959   -3.2078    0.3425 O   0  0  0  0  0
    0.8795   -2.9584   -1.2905 C   0  0  0  0  0
   -0.0056   -2.1803   -0.3187 C   0  0  0  0  0
   -1.4977   -2.4713   -0.5023 C   0  0  0  0  0
   -2.3419   -1.7199    0.5383 C   0  0  0  0  0
   -1.9579   -1.2027    1.5729 O   0  0  0  0  0
   -3.6572   -1.6991    0.2164 O   0  0  0  0  0
   -1.9343   -2.1098   -1.8709 N   0  0  0  0  0
    3.3162   -3.5846   -2.1740 O   0  0  0  0  0
    4.7415    0.7334   -1.8998 C   0  0  0  0  0
    5.5960    1.4882   -1.4629 O   0  0  0  0  0
    3.9337    1.1481   -2.8949 O   0  0  0  0  0
    6.4045   -0.7911   -0.4450 H   0  0  0  0  0
    5.3584   -2.1590   -0.1420 H   0  0  0  0  0
    4.9235    0.6715    0.9738 H   0  0  0  0  0
    5.6083   -0.6993    1.8492 H   0  0  0  0  0
    3.5950   -1.8116    1.4218 H   0  0  0  0  0
    4.9435   -1.3058   -2.3406 H   0  0  0  0  0
    2.5599   -0.8462   -2.3901 H   0  0  0  0  0
    2.5330   -0.3526   -0.7245 H   0  0  0  0  0
    0.6620   -4.0295   -1.2089 H   0  0  0  0  0
    0.6638   -2.6628   -2.3227 H   0  0  0  0  0
    0.1890   -1.1060   -0.4258 H   0  0  0  0  0
    0.2918   -2.4344    0.7067 H   0  0  0  0  0
   -1.6821   -3.5409   -0.3479 H   0  0  0  0  0
   -4.0726   -1.2323    0.9725 H   0  0  0  0  0
   -1.8070   -1.1055   -2.0039 H   0  0  0  0  0
   -2.9495   -2.2467   -1.9062 H   0  0  0  0  0
    3.2928   -4.5500   -2.0169 H   0  0  0  0  0
    4.2241    2.0695   -3.0631 H   0  0  0  0  0
  1  4  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 23  1  0  0  0
  4 16  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6 15  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1093612

>  <PubChem CID>
46197878

>  <Formula>
C9H18NO7P

>  <Molecular Weight>
283.217000

>  <IUPAC Name>
2-[[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]methyl]-4-hydroxybutanoic acid

>  <XlogP>
-5.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C9H18NO7P/c10-7(9(14)15)2-4-18(16,17)5-6(1-3-11)8(12)13/h6-7,11H,1-5,10H2,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1

>  <InChI Key>
IPELLEGLRZLYPW-MLWJPKLSSA-N

