
 CHEMBL3909874

 44 44  0  0  0  0  0  0  0  0999 V2000
    2.1291   -0.2715    0.8176 C   0  0  0  0  0
    1.7292    1.0454    0.4562 O   0  0  0  0  0
    2.7064    2.0066    0.4587 C   0  0  0  0  0
    2.2700    3.3393    0.4906 C   0  0  0  0  0
    3.2018    4.3838    0.5345 C   0  0  0  0  0
    4.5696    4.1080    0.4831 C   0  0  0  0  0
    5.0180    2.7841    0.4050 C   0  0  0  0  0
    4.0789    1.7396    0.3943 C   0  0  0  0  0
    6.4921    2.4728    0.3112 C   0  0  0  0  0
    7.0595    1.7986   -1.2513 P   0  0  0  0  0
    6.5164    0.4507   -1.6117 O   0  0  0  0  0
    6.8413    3.0654   -2.4965 C   0  0  0  0  0
    7.4462    2.7035   -3.8515 C   0  0  0  0  0
    7.2413    3.7911   -4.9091 C   0  0  0  0  0
    8.0788    5.0380   -4.5790 C   0  0  0  0  0
    7.7981    5.8974   -3.7608 O   0  0  0  0  0
    9.2521    5.0954   -5.2499 O   0  0  0  0  0
    7.6255    3.2444   -6.2329 N   0  0  0  0  0
    8.6630    1.7170   -1.0731 O   0  0  0  0  0
    2.7053    6.0358    0.6377 Cl  0  0  0  0  0
    0.9221    3.6054    0.5499 O   0  0  0  0  0
    0.3994    3.8661   -0.7502 C   0  0  0  0  0
   -0.3239    2.6815   -1.3670 C   0  0  0  0  0
   -0.0976    2.1920   -2.4656 O   0  0  0  0  0
   -1.3401    2.2198   -0.6081 O   0  0  0  0  0
    1.2233   -0.8673    0.9657 H   0  0  0  0  0
    2.6874   -0.2777    1.7605 H   0  0  0  0  0
    2.7070   -0.7380    0.0137 H   0  0  0  0  0
    5.2826    4.9300    0.5044 H   0  0  0  0  0
    4.4426    0.7167    0.3194 H   0  0  0  0  0
    6.7488    1.7680    1.1115 H   0  0  0  0  0
    7.0709    3.3811    0.5174 H   0  0  0  0  0
    7.2883    3.9867   -2.1112 H   0  0  0  0  0
    5.7683    3.2530   -2.6151 H   0  0  0  0  0
    6.9870    1.7654   -4.1882 H   0  0  0  0  0
    8.5159    2.4961   -3.7223 H   0  0  0  0  0
    6.1903    4.0949   -4.9675 H   0  0  0  0  0
    9.6763    5.9142   -4.9156 H   0  0  0  0  0
    8.6460    3.1582   -6.2452 H   0  0  0  0  0
    7.4294    3.9521   -6.9426 H   0  0  0  0  0
    9.0796    1.0965   -1.7059 H   0  0  0  0  0
    1.1656    4.2069   -1.4601 H   0  0  0  0  0
   -0.3264    4.6820   -0.6620 H   0  0  0  0  0
   -1.6898    1.4614   -1.1203 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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 19  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3909874

>  <PubChem CID>
71041877

>  <Formula>
C14H19ClNO8P

>  <Molecular Weight>
395.729000

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

>  <XlogP>
-2.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C14H19ClNO8P/c1-23-11-5-8(4-9(15)13(11)24-6-12(17)18)7-25(21,22)3-2-10(16)14(19)20/h4-5,10H,2-3,6-7,16H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t10-/m0/s1

>  <InChI Key>
POSMNGDKSNBSGR-JTQLQIEISA-N

