
 CHEMBL3896964

 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.2909    0.2555    1.6838 C   0  0  0  0  0
    0.0191    0.1840    2.1625 C   0  0  0  0  0
    1.0315   -0.3247    1.3538 C   0  0  0  0  0
    0.7301   -0.8171    0.0868 C   0  0  0  0  0
   -0.5809   -0.7515   -0.3925 C   0  0  0  0  0
   -1.6061   -0.2073    0.3968 C   0  0  0  0  0
   -3.0101   -0.1045   -0.1506 C   0  0  0  0  0
   -3.9071   -0.8835    0.6580 O   0  0  0  0  0
   -3.7169    1.5611   -0.2442 P   0  0  0  0  0
   -4.0118    2.1697    1.0953 O   0  0  0  0  0
   -2.6870    2.5214   -1.3402 C   0  0  0  0  0
   -3.2446    3.9099   -1.6470 C   0  0  0  0  0
   -2.3591    4.7058   -2.6084 C   0  0  0  0  0
   -2.4112    4.1027   -4.0209 C   0  0  0  0  0
   -1.8132    3.1075   -4.3999 O   0  0  0  0  0
   -3.2542    4.7466   -4.8584 O   0  0  0  0  0
   -2.8188    6.1148   -2.6273 N   0  0  0  0  0
   -5.0863    1.3434   -1.0785 O   0  0  0  0  0
    2.2848   -0.3964    1.8942 O   0  0  0  0  0
    3.2879    0.2743    1.1220 C   0  0  0  0  0
    3.4393    1.7198    1.5865 C   0  0  0  0  0
    4.4792    2.3628    0.8598 O   0  0  0  0  0
   -2.0587    0.6777    2.3302 H   0  0  0  0  0
    0.2486    0.5310    3.1664 H   0  0  0  0  0
    1.5003   -1.2724   -0.5292 H   0  0  0  0  0
   -0.7938   -1.1394   -1.3871 H   0  0  0  0  0
   -3.0466   -0.5337   -1.1581 H   0  0  0  0  0
   -3.9968   -0.4039    1.5040 H   0  0  0  0  0
   -2.5635    1.9448   -2.2615 H   0  0  0  0  0
   -1.6944    2.6215   -0.8888 H   0  0  0  0  0
   -3.3490    4.4499   -0.6973 H   0  0  0  0  0
   -4.2574    3.8065   -2.0576 H   0  0  0  0  0
   -1.3149    4.7046   -2.2788 H   0  0  0  0  0
   -3.2090    4.2260   -5.6887 H   0  0  0  0  0
   -3.7459    6.1301   -3.0626 H   0  0  0  0  0
   -2.2316    6.6368   -3.2795 H   0  0  0  0  0
   -5.7447    0.8048   -0.5922 H   0  0  0  0  0
    3.1151    0.2324    0.0399 H   0  0  0  0  0
    4.2331   -0.2563    1.2878 H   0  0  0  0  0
    3.6755    1.7542    2.6552 H   0  0  0  0  0
    2.5078    2.2752    1.4334 H   0  0  0  0  0
    4.5468    3.2696    1.2061 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8 28  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 29  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3896964

>  <PubChem CID>
71014559

>  <Formula>
C13H20NO7P

>  <Molecular Weight>
333.277000

>  <IUPAC Name>
(2S)-2-amino-4-[hydroxy-[hydroxy-[4-(2-hydroxyethoxy)phenyl]methyl]phosphoryl]butanoic acid

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C13H20NO7P/c14-11(12(16)17)5-8-22(19,20)13(18)9-1-3-10(4-2-9)21-7-6-15/h1-4,11,13,15,18H,5-8,14H2,(H,16,17)(H,19,20)/t11-,13?/m0/s1

>  <InChI Key>
SZLONTKCSWELSJ-AMGKYWFPSA-N

