
 2Me4CPG

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.8000   -0.0120   -0.0496 C   0  0  0  0  0
    2.2985    0.1008   -0.1302 C   0  0  0  0  0
    2.9739    1.3374   -0.0899 C   0  0  0  0  0
    4.3776    1.3521   -0.1539 C   0  0  0  0  0
    5.1088    0.1652   -0.2606 C   0  0  0  0  0
    4.4554   -1.0703   -0.3239 C   0  0  0  0  0
    3.0521   -1.0850   -0.2402 C   0  0  0  0  0
    5.2097   -2.3858   -0.4071 C   0  0  0  0  0
    6.4871   -2.3394   -1.2742 C   0  0  0  0  0
    6.6689   -1.7083   -2.3033 O   0  0  0  0  0
    7.4668   -3.1615   -0.8195 O   0  0  0  0  0
    5.5095   -2.8785    0.9587 N   0  0  0  0  0
    2.2301    2.6288    0.0280 C   0  0  0  0  0
    1.0251    2.7864    0.1045 O   0  0  0  0  0
    3.0475    3.6997    0.0456 O   0  0  0  0  0
    0.3291    0.5233   -0.8800 H   0  0  0  0  0
    0.4379    0.3793    0.9063 H   0  0  0  0  0
    0.4715   -1.0552   -0.1160 H   0  0  0  0  0
    4.9241    2.2923   -0.1198 H   0  0  0  0  0
    6.1941    0.2279   -0.3007 H   0  0  0  0  0
    2.5360   -2.0455   -0.2502 H   0  0  0  0  0
    4.5707   -3.1340   -0.8936 H   0  0  0  0  0
    8.1826   -3.0534   -1.4818 H   0  0  0  0  0
    6.0666   -2.1699    1.4349 H   0  0  0  0  0
    6.1431   -3.6749    0.8517 H   0  0  0  0  0
    2.4294    4.4565    0.1223 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 21  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 26  1  0  0  0
M  END

>  <Chemical Name>
2Me4CPG

>  <PubChem CID>
57340252

>  <Formula>
C10H11NO4

>  <Molecular Weight>
209.201000

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

>  <XlogP>
-1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C(C(=O)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C10H11NO4/c1-5-4-6(8(11)10(14)15)2-3-7(5)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)

>  <InChI Key>
AUXTWQHNAIEVTP-UHFFFAOYSA-N

