
 CHEMBL3905370

 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.9215   -2.1984    0.4796 C   0  0  0  0  0
    0.2157   -2.7824    1.0458 C   0  0  0  0  0
    0.9351   -2.1076    2.0320 C   0  0  0  0  0
    0.5108   -0.8434    2.4436 C   0  0  0  0  0
   -0.6279   -0.2590    1.8787 C   0  0  0  0  0
   -1.3511   -0.9229    0.8785 C   0  0  0  0  0
   -2.6003   -0.3345    0.2639 C   0  0  0  0  0
   -3.7251   -0.7382    1.0667 O   0  0  0  0  0
   -2.7438    1.4611    0.0820 P   0  0  0  0  0
   -2.7268    2.2093    1.3845 O   0  0  0  0  0
   -1.5620    2.0391   -1.1260 C   0  0  0  0  0
   -1.7618    1.4883   -2.5388 C   0  0  0  0  0
   -0.7702    2.0160   -3.5808 C   0  0  0  0  0
   -0.9576    3.5219   -3.8072 C   0  0  0  0  0
   -1.8966    4.0540   -4.3757 O   0  0  0  0  0
    0.0187    4.2757   -3.2517 O   0  0  0  0  0
    0.6226    1.6866   -3.2009 N   0  0  0  0  0
   -4.1796    1.6570   -0.6394 O   0  0  0  0  0
    2.3886   -2.8463    2.7453 S   0  0  0  0  0
    1.6133   -3.6568    4.1794 C   0  0  0  0  0
    2.6393   -4.3778    5.0206 C   0  0  0  0  0
    3.6929   -4.8827    4.6697 O   0  0  0  0  0
    2.2420   -4.4974    6.3078 O   0  0  0  0  0
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   -1.6330    3.1319   -1.1490 H   0  0  0  0  0
   -2.7816    1.7233   -2.8674 H   0  0  0  0  0
   -1.6986    0.3941   -2.5064 H   0  0  0  0  0
   -0.9656    1.5279   -4.5428 H   0  0  0  0  0
   -0.2635    5.1969   -3.4383 H   0  0  0  0  0
    0.9188    2.3734   -2.4999 H   0  0  0  0  0
    1.2257    1.8932   -3.9994 H   0  0  0  0  0
   -4.9221    1.3484   -0.0790 H   0  0  0  0  0
    0.8687   -4.3859    3.8460 H   0  0  0  0  0
    1.1272   -2.8911    4.7923 H   0  0  0  0  0
    2.9765   -4.9917    6.7313 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 18  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3905370

>  <PubChem CID>
71042041

>  <Formula>
C13H18NO7PS

>  <Molecular Weight>
363.321000

>  <IUPAC Name>
(2S)-2-amino-4-[[[4-(carboxymethylsulfanyl)phenyl]-hydroxymethyl]-hydroxyphosphoryl]butanoic acid

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC(=CC=C1C(O)P(=O)(CCC(C(=O)O)N)O)SCC(=O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1C(O)P(=O)(CC[C@@H](C(=O)O)N)O)SCC(=O)O

>  <InChI Std. ID>
InChI=1S/C13H18NO7PS/c14-10(12(17)18)5-6-22(20,21)13(19)8-1-3-9(4-2-8)23-7-11(15)16/h1-4,10,13,19H,5-7,14H2,(H,15,16)(H,17,18)(H,20,21)/t10-,13?/m0/s1

>  <InChI Key>
IMWRUEZSFIGPIN-NKUHCKNESA-N

