10253
  -OEChem-05302104162D

 23 23  0     0  0  0  0  0  0999 V2000
    2.5369   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    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   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  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 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQwDoLAAgCIAiHSGACCAAAkIAAIiIGODMgKJjaClTOEcUhm5hGYmYeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-hydroxybenzoyl)amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2-hydroxyphenyl)-oxomethyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-hydroxybenzoyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2-hydroxybenzoyl)amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-hydroxyphenyl)carbonylamino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(salicyloylamino)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ONJSZLXSECQROL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
195.05315777

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
195.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)NCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)NCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.05315777

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  13  8
12  13  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$
