
 CHEMBL18439

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.7708    2.4744   -0.9926 C   0  0  0  0  0
    2.4145    2.1928    0.3600 C   0  0  0  0  0
    1.3527    1.6000    1.3000 C   0  0  0  0  0
    0.2537    2.0761    1.5482 O   0  0  0  0  0
    1.7399    0.4505    1.9035 O   0  0  0  0  0
    3.5393    1.2534    0.1702 N   0  0  0  0  0
    4.8537    1.6939    0.0302 C   0  0  0  0  0
    5.2101    3.0053   -0.2965 C   0  0  0  0  0
    6.5492    3.3704   -0.4853 C   0  0  0  0  0
    7.5739    2.4235   -0.3934 C   0  0  0  0  0
    7.2227    1.0990   -0.1205 C   0  0  0  0  0
    5.8827    0.7427    0.0785 C   0  0  0  0  0
    9.2396    2.9150   -0.6596 P   0  0  0  0  0
    9.7216    4.2207   -0.1158 O   0  0  0  0  0
   10.1955    1.7087   -0.2012 O   0  0  0  0  0
    9.4720    2.8055   -2.2469 O   0  0  0  0  0
    2.4938    2.8820   -1.7063 H   0  0  0  0  0
    0.9501    3.1927   -0.8946 H   0  0  0  0  0
    1.3560    1.5580   -1.4292 H   0  0  0  0  0
    2.7500    3.1147    0.8480 H   0  0  0  0  0
    0.9727    0.2165    2.4681 H   0  0  0  0  0
    3.4558    0.4509    0.7996 H   0  0  0  0  0
    4.4597    3.7820   -0.4060 H   0  0  0  0  0
    6.7939    4.4083   -0.7091 H   0  0  0  0  0
    7.9932    0.3324   -0.0597 H   0  0  0  0  0
    5.6454   -0.3014    0.2723 H   0  0  0  0  0
   11.1259    2.0021   -0.2418 H   0  0  0  0  0
    8.8505    2.1976   -2.6881 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  6  1  0  0  0
  2  3  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
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL18439

>  <PubChem CID>
44272296

>  <Formula>
C9H12NO5P

>  <Molecular Weight>
245.171000

>  <IUPAC Name>
(2S)-2-(4-phosphonoanilino)propanoic acid

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C(=O)O)NC1=CC=C(C=C1)P(=O)(O)O

>  <Isomeric SMILES>
C[C@@H](C(=O)O)NC1=CC=C(C=C1)P(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C9H12NO5P/c1-6(9(11)12)10-7-2-4-8(5-3-7)16(13,14)15/h2-6,10H,1H3,(H,11,12)(H2,13,14,15)/t6-/m0/s1

>  <InChI Key>
LPUGVABXBRTZLJ-LURJTMIESA-N

