
 CHEMBL3935255

 45 45  0  0  0  0  0  0  0  0999 V2000
    5.2400    2.7688    4.1009 C   0  0  0  0  0
    4.1837    2.1768    3.3464 O   0  0  0  0  0
    4.2384    2.5216    2.0210 C   0  0  0  0  0
    3.1001    3.0764    1.4320 C   0  0  0  0  0
    3.1185    3.4491    0.0887 C   0  0  0  0  0
    4.2570    3.2118   -0.6842 C   0  0  0  0  0
    5.3911    2.6056   -0.1213 C   0  0  0  0  0
    5.3681    2.2583    1.2399 C   0  0  0  0  0
    6.6014    2.3238   -0.9791 C   0  0  0  0  0
    7.7215    3.0708   -0.4732 O   0  0  0  0  0
    7.1493    0.6022   -1.0992 P   0  0  0  0  0
    7.7552    0.0795    0.1700 O   0  0  0  0  0
    5.8195   -0.3527   -1.8056 C   0  0  0  0  0
    6.2100   -1.7923   -2.1341 C   0  0  0  0  0
    5.0776   -2.5820   -2.7957 C   0  0  0  0  0
    4.8229   -2.0717   -4.2240 C   0  0  0  0  0
    4.2103   -1.0621   -4.5313 O   0  0  0  0  0
    5.4039   -2.8299   -5.1825 O   0  0  0  0  0
    5.4458   -4.0188   -2.8140 N   0  0  0  0  0
    8.2647    0.6490   -2.2717 O   0  0  0  0  0
    1.9984    3.3460    2.2028 O   0  0  0  0  0
    0.9239    2.4616    1.9056 C   0  0  0  0  0
    1.0683    1.0636    2.4803 C   0  0  0  0  0
    1.2364    0.0369    1.8417 O   0  0  0  0  0
    0.9588    1.0264    3.8246 O   0  0  0  0  0
    4.9563    2.7358    5.1572 H   0  0  0  0  0
    5.3990    3.8188    3.8283 H   0  0  0  0  0
    6.1662    2.1973    3.9847 H   0  0  0  0  0
    2.2551    3.9340   -0.3580 H   0  0  0  0  0
    4.2490    3.5088   -1.7315 H   0  0  0  0  0
    6.2261    1.7668    1.6924 H   0  0  0  0  0
    6.4223    2.6828   -1.9985 H   0  0  0  0  0
    8.0367    2.5852    0.3142 H   0  0  0  0  0
    5.4851    0.1699   -2.7065 H   0  0  0  0  0
    4.9767   -0.3551   -1.1055 H   0  0  0  0  0
    6.5143   -2.2814   -1.1997 H   0  0  0  0  0
    7.0957   -1.7848   -2.7819 H   0  0  0  0  0
    4.1442   -2.4873   -2.2306 H   0  0  0  0  0
    5.1908   -2.3613   -6.0169 H   0  0  0  0  0
    6.2285   -4.1261   -3.4654 H   0  0  0  0  0
    4.6850   -4.5397   -3.2521 H   0  0  0  0  0
    9.0644    1.1544   -2.0174 H   0  0  0  0  0
    0.7350    2.3848    0.8273 H   0  0  0  0  0
    0.0111    2.8961    2.3304 H   0  0  0  0  0
    1.1354    0.0908    4.0523 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 20  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3935255

>  <PubChem CID>
71014590

>  <Formula>
C14H20NO9P

>  <Molecular Weight>
377.286000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-(carboxymethoxy)-3-methoxyphenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=C(C=CC(=C1)C(O)P(=O)(CCC(C(=O)O)N)O)OCC(=O)O

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)C(O)P(=O)(CC[C@@H](C(=O)O)N)O)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C14H20NO9P/c1-23-11-6-8(2-3-10(11)24-7-12(16)17)14(20)25(21,22)5-4-9(15)13(18)19/h2-3,6,9,14,20H,4-5,7,15H2,1H3,(H,16,17)(H,18,19)(H,21,22)/t9-,14?/m0/s1

>  <InChI Key>
LNLCIHWIBXKXQU-CUVJYRNJSA-N

