
 CHEMBL3980928

 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.3127    2.2660    1.5040 C   0  0  0  0  0
   -1.2937    1.2819    1.5904 C   0  0  0  0  0
   -0.9971   -0.0431    1.2814 C   0  0  0  0  0
    0.2893   -0.3834    0.8534 C   0  0  0  0  0
    1.2782    0.6041    0.7220 C   0  0  0  0  0
    0.9768    1.9198    1.0787 C   0  0  0  0  0
    2.1975    3.1877    1.0793 S   0  0  0  0  0
    2.1622    3.8580    2.3563 O   0  0  0  0  0
    3.4262    2.6130    0.5625 O   0  0  0  0  0
    1.6973    4.2394   -0.0339 O   0  0  0  0  0
    2.5058    0.1752    0.2798 O   0  0  0  0  0
    0.6354   -1.7155    0.5378 N   0  0  0  0  0
    0.2555   -2.7873    1.3158 C   0  0  0  0  0
   -0.3626   -2.7199    2.3705 O   0  0  0  0  0
    0.7233   -3.9671    0.7842 N   0  0  0  0  0
    0.6061   -5.2076    1.5371 C   0  0  0  0  0
    0.4052   -6.4320    0.6368 C   0  0  0  0  0
    0.3546   -7.6690    1.5317 C   0  0  0  0  0
    1.2727   -8.0935    2.2151 O   0  0  0  0  0
   -0.8417   -8.2952    1.5455 O   0  0  0  0  0
   -0.8237   -6.2803   -0.1933 N   0  0  0  0  0
   -2.8846    1.7100    2.0859 Cl  0  0  0  0  0
   -0.5467    3.2930    1.7777 H   0  0  0  0  0
   -1.7683   -0.8050    1.3638 H   0  0  0  0  0
    2.4374    4.8490   -0.2374 H   0  0  0  0  0
    3.1574    0.9103    0.2856 H   0  0  0  0  0
    1.5635   -1.8181    0.1398 H   0  0  0  0  0
    0.5983   -4.0400   -0.2189 H   0  0  0  0  0
   -0.2126   -5.1302    2.2628 H   0  0  0  0  0
    1.5334   -5.3057    2.1141 H   0  0  0  0  0
    1.2458   -6.5552   -0.0548 H   0  0  0  0  0
   -0.7132   -9.0314    2.1819 H   0  0  0  0  0
   -1.6065   -6.1098    0.4451 H   0  0  0  0  0
   -1.0389   -7.1958   -0.5959 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 32  1  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3980928

>  <PubChem CID>
53377991

>  <Formula>
C10H12ClN3O7S

>  <Molecular Weight>
353.730000

>  <IUPAC Name>
(2S)-2-amino-3-[(5-chloro-2-hydroxy-3-sulfophenyl)carbamoylamino]propanoic acid

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=C(C=C(C(=C1S(=O)(=O)O)O)NC(=O)NCC(C(=O)O)N)Cl

>  <Isomeric SMILES>
C1=C(C=C(C(=C1S(=O)(=O)O)O)NC(=O)NC[C@@H](C(=O)O)N)Cl

>  <InChI Std. ID>
InChI=1S/C10H12ClN3O7S/c11-4-1-6(8(15)7(2-4)22(19,20)21)14-10(18)13-3-5(12)9(16)17/h1-2,5,15H,3,12H2,(H,16,17)(H2,13,14,18)(H,19,20,21)/t5-/m0/s1

>  <InChI Key>
BDPDCRHPZJCOEU-YFKPBYRVSA-N

