5115
  -OEChem-06191318382D

 23 23  0     1  0  0  0  0  0999 V2000
    4.2690    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAQwCIBAAgCIAiDSCACCAAAkAAAIiIGADMgKJjKAlRGAcQBkwAEImYeYyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[amino(carboxy)methyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[amino(carboxy)methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[amino(carboxy)methyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1-azanyl-2-oxidanyl-2-oxidanylidene-ethyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[amino(carboxy)methyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
VTMJKPGFERYGJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-2.2

> <PUBCHEM_EXACT_MASS>
195.053158

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
195.17206

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C(=O)O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(C(=O)O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.053158

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
6  8  8
6  9  8
7  15  3
8  11  8
9  12  8

$$$$