
 CHEMBL3969216

 45 45  0  0  0  0  0  0  0  0999 V2000
    3.1927    2.5268    3.9390 C   0  0  0  0  0
    2.6834    1.8278    2.8027 O   0  0  0  0  0
    3.2060    2.3181    1.6341 C   0  0  0  0  0
    2.3339    2.8378    0.6738 C   0  0  0  0  0
    2.8498    3.3486   -0.5205 C   0  0  0  0  0
    4.2230    3.2828   -0.7773 C   0  0  0  0  0
    5.1004    2.7097    0.1575 C   0  0  0  0  0
    4.5759    2.2274    1.3671 C   0  0  0  0  0
    6.5748    2.6052   -0.1515 C   0  0  0  0  0
    7.3032    3.3964    0.8021 O   0  0  0  0  0
    7.3137    0.9514   -0.1187 P   0  0  0  0  0
    7.4315    0.3869    1.2662 O   0  0  0  0  0
    6.4668   -0.0548   -1.3231 C   0  0  0  0  0
    7.0945   -1.4340   -1.5155 C   0  0  0  0  0
    6.3778   -2.2751   -2.5752 C   0  0  0  0  0
    6.6185   -1.7003   -3.9798 C   0  0  0  0  0
    6.0683   -0.7222   -4.4614 O   0  0  0  0  0
    7.5781   -2.3504   -4.6775 O   0  0  0  0  0
    6.8715   -3.6705   -2.4905 N   0  0  0  0  0
    8.7818    1.1813   -0.7578 O   0  0  0  0  0
    1.8246    4.0538   -1.7173 Cl  0  0  0  0  0
    0.9908    2.9033    0.9474 O   0  0  0  0  0
    0.3106    1.7620    0.4278 C   0  0  0  0  0
   -0.0894    0.7602    1.4945 C   0  0  0  0  0
    0.0593   -0.4512    1.4291 O   0  0  0  0  0
   -0.7315    1.3112    2.5442 O   0  0  0  0  0
    3.2004    3.6116    3.7811 H   0  0  0  0  0
    4.1952    2.1704    4.1961 H   0  0  0  0  0
    2.5332    2.3148    4.7864 H   0  0  0  0  0
    4.6063    3.6798   -1.7160 H   0  0  0  0  0
    5.2304    1.7640    2.1032 H   0  0  0  0  0
    6.7770    3.0364   -1.1379 H   0  0  0  0  0
    7.3813    2.8491    1.6086 H   0  0  0  0  0
    6.4599    0.4995   -2.2661 H   0  0  0  0  0
    5.4226   -0.1713   -1.0122 H   0  0  0  0  0
    7.0738   -1.9524   -0.5480 H   0  0  0  0  0
    8.1530   -1.3123   -1.7785 H   0  0  0  0  0
    5.2970   -2.2964   -2.3999 H   0  0  0  0  0
    7.6410   -1.8511   -5.5199 H   0  0  0  0  0
    7.8470   -3.6710   -2.8024 H   0  0  0  0  0
    6.3862   -4.2270   -3.1956 H   0  0  0  0  0
    9.3727    1.7150   -0.1873 H   0  0  0  0  0
    0.8915    1.2311   -0.3388 H   0  0  0  0  0
   -0.6093    2.1101   -0.0548 H   0  0  0  0  0
   -0.9150    0.5509    3.1341 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 21  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
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3969216

>  <PubChem CID>
71041981

>  <Formula>
C14H19ClNO9P

>  <Molecular Weight>
411.728000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-(carboxymethoxy)-3-chloro-5-methoxyphenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.2

>  <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)Cl)OCC(=O)O

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

>  <InChI Std. ID>
InChI=1S/C14H19ClNO9P/c1-24-10-5-7(4-8(15)12(10)25-6-11(17)18)14(21)26(22,23)3-2-9(16)13(19)20/h4-5,9,14,21H,2-3,6,16H2,1H3,(H,17,18)(H,19,20)(H,22,23)/t9-,14?/m0/s1

>  <InChI Key>
CITKLHPQBXWCKK-CUVJYRNJSA-N

