
 (s)-4C3HPG

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.1014    0.3051   -0.1629 C   0  0  0  0  0
   -0.3172    1.4633   -0.2106 C   0  0  0  0  0
    1.0846    1.3855   -0.2388 C   0  0  0  0  0
    1.6827    0.1200   -0.2327 C   0  0  0  0  0
    0.8988   -1.0392   -0.1796 C   0  0  0  0  0
   -0.5037   -0.9620   -0.1237 C   0  0  0  0  0
   -1.3187   -2.2430   -0.0938 C   0  0  0  0  0
   -2.6054   -2.1655    0.7570 C   0  0  0  0  0
   -2.7714   -1.5593    1.8034 O   0  0  0  0  0
   -3.6137   -2.9281    0.2640 O   0  0  0  0  0
   -1.6161   -2.6780   -1.4785 N   0  0  0  0  0
    3.0417   -0.0120   -0.2796 O   0  0  0  0  0
    1.9053    2.6314   -0.2798 C   0  0  0  0  0
    3.1156    2.7443   -0.3021 O   0  0  0  0  0
    1.1385    3.7431   -0.2844 O   0  0  0  0  0
   -2.1841    0.4146   -0.1461 H   0  0  0  0  0
   -0.8185    2.4288   -0.2241 H   0  0  0  0  0
    1.3724   -2.0182   -0.1887 H   0  0  0  0  0
   -0.7222   -3.0344    0.3780 H   0  0  0  0  0
   -4.3336   -2.8102    0.9204 H   0  0  0  0  0
   -2.1324   -1.9307   -1.9420 H   0  0  0  0  0
   -2.2889   -3.4464   -1.4076 H   0  0  0  0  0
    3.2854   -0.9501   -0.3178 H   0  0  0  0  0
    1.8045    4.4624   -0.3035 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 20  1  0  0  0
 11 21  1  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 24  1  0  0  0
M  END

>  <Chemical Name>
(s)-4C3HPG

>  <PubChem CID>
5311455

>  <Formula>
C9H9NO5

>  <Molecular Weight>
211.173000

>  <IUPAC Name>
4-[(S)-amino(carboxy)methyl]-2-hydroxybenzoic acid

>  <XlogP>
-1.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C9H9NO5/c10-7(9(14)15)4-1-2-5(8(12)13)6(11)3-4/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/t7-/m0/s1

>  <InChI Key>
GXZSAQLJWLCLOX-ZETCQYMHSA-N

