
 (S)-3C4HPG

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.3277    0.1015   -0.1068 C   0  0  0  0  0
   -0.7043    1.3511   -0.0615 C   0  0  0  0  0
    0.6882    1.4380   -0.0810 C   0  0  0  0  0
    1.4661    0.2775   -0.1383 C   0  0  0  0  0
    0.8289   -0.9763   -0.1779 C   0  0  0  0  0
   -0.5733   -1.0802   -0.1808 C   0  0  0  0  0
   -1.2867   -2.4207   -0.1875 C   0  0  0  0  0
   -0.6071   -3.5046   -1.0526 C   0  0  0  0  0
   -0.0329   -3.3533   -2.1188 O   0  0  0  0  0
   -0.7523   -4.7557   -0.5471 O   0  0  0  0  0
   -1.4792   -2.8897    1.2051 N   0  0  0  0  0
    2.9493    0.3511   -0.1832 C   0  0  0  0  0
    3.6470    1.2478   -0.6150 O   0  0  0  0  0
    3.5151   -0.7568    0.3410 O   0  0  0  0  0
    1.2762    2.6684   -0.0062 O   0  0  0  0  0
   -2.4150    0.0519   -0.0684 H   0  0  0  0  0
   -1.3215    2.2426    0.0038 H   0  0  0  0  0
    1.4397   -1.8762   -0.2204 H   0  0  0  0  0
   -2.2820   -2.2932   -0.6323 H   0  0  0  0  0
   -0.3046   -5.3248   -1.2092 H   0  0  0  0  0
   -0.5615   -2.9662    1.6433 H   0  0  0  0  0
   -1.8147   -3.8551    1.1465 H   0  0  0  0  0
    4.4737   -0.5660    0.2635 H   0  0  0  0  0
    0.5995    3.3617   -0.0617 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 15  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 14  1  0  0  0
 12 13  2  0  0  0
 14 23  1  0  0  0
 15 24  1  0  0  0
M  END

>  <Chemical Name>
(S)-3C4HPG

>  <PubChem CID>
5311460

>  <Formula>
C9H9NO5

>  <Molecular Weight>
211.173000

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

>  <XlogP>
-1.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

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

>  <InChI Key>
CHZBCZTXSTWCIG-ZETCQYMHSA-N

