
 CHEMBL3974450

 41 41  0  0  0  0  0  0  0  0999 V2000
    0.2924    1.2720   -1.8217 C   0  0  0  0  0
    0.7396    1.2873   -0.4913 C   0  0  0  0  0
    0.5243    0.1485    0.2998 C   0  0  0  0  0
   -0.0912   -0.9888   -0.2364 C   0  0  0  0  0
   -0.4838   -1.0170   -1.5785 C   0  0  0  0  0
   -0.3177    0.1329   -2.3597 C   0  0  0  0  0
   -0.8657    0.2065   -3.9965 Cl  0  0  0  0  0
   -1.0898   -2.1433   -2.0766 O   0  0  0  0  0
   -0.2231   -2.8713   -2.9458 C   0  0  0  0  0
    0.1555   -4.2106   -2.3490 C   0  0  0  0  0
    1.1726   -4.4584   -1.7212 O   0  0  0  0  0
   -0.7635   -5.1730   -2.5696 O   0  0  0  0  0
   -0.3498   -2.3412    0.8060 Cl  0  0  0  0  0
    1.4107    2.5073    0.0965 C   0  0  0  0  0
    2.5321    2.8619   -0.7321 O   0  0  0  0  0
    0.4066    4.0034    0.2658 P   0  0  0  0  0
    0.0319    4.6101   -1.0534 O   0  0  0  0  0
   -0.9284    3.6490    1.3931 C   0  0  0  0  0
   -1.7659    4.8761    1.7492 C   0  0  0  0  0
   -2.8509    4.5787    2.7879 C   0  0  0  0  0
   -2.2284    4.3538    4.1764 C   0  0  0  0  0
   -1.6104    3.3628    4.5345 O   0  0  0  0  0
   -2.3732    5.4020    5.0171 O   0  0  0  0  0
   -3.8032    5.7149    2.8195 N   0  0  0  0  0
    1.3650    5.0080    1.0956 O   0  0  0  0  0
    0.4161    2.1529   -2.4510 H   0  0  0  0  0
    0.8402    0.1376    1.3425 H   0  0  0  0  0
    0.7070   -2.3447   -3.1970 H   0  0  0  0  0
   -0.7491   -3.0486   -3.8909 H   0  0  0  0  0
   -0.4049   -5.9572   -2.1031 H   0  0  0  0  0
    1.8210    2.2627    1.0822 H   0  0  0  0  0
    2.1732    3.3887   -1.4736 H   0  0  0  0  0
   -0.4876    3.2075    2.2913 H   0  0  0  0  0
   -1.5749    2.8855    0.9463 H   0  0  0  0  0
   -2.2216    5.2509    0.8235 H   0  0  0  0  0
   -1.1029    5.6719    2.1116 H   0  0  0  0  0
   -3.4190    3.6803    2.5232 H   0  0  0  0  0
   -1.9030    5.1217    5.8305 H   0  0  0  0  0
   -3.3039    6.5253    3.1967 H   0  0  0  0  0
   -4.5143    5.5164    3.5251 H   0  0  0  0  0
    2.1570    5.2945    0.5955 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 30  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 16 25  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 38  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3974450

>  <PubChem CID>
71041749

>  <Formula>
C13H16Cl2NO8P

>  <Molecular Weight>
416.144000

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

>  <XlogP>
-2.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)C(O)P(=O)(CCC(C(=O)O)N)O

>  <Isomeric SMILES>
C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)C(O)P(=O)(CC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C13H16Cl2NO8P/c14-7-3-6(4-8(15)11(7)24-5-10(17)18)13(21)25(22,23)2-1-9(16)12(19)20/h3-4,9,13,21H,1-2,5,16H2,(H,17,18)(H,19,20)(H,22,23)/t9-,13?/m0/s1

>  <InChI Key>
ACWNTECWAQAJID-LLTODGECSA-N

