255720
  -OEChem-01271016342D

 21 21  0     0  0  0  0  0  0999 V2000
    6.8671    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    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
    6.0010   -0.1550    0.0000 C   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
    6.0010   -1.1550    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
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
255720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
172

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAyBmAIyzoBABgCIAiTSSACCCAAkIAAIiAEHTMgOJjqEtZuBcaBmwBEI+cfayDCOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-methoxy-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-methoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-methoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-methoxy-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-methoxy-benzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

> <PUBCHEM_NIST_INCHIKEY>
SXOPCLUOUFQBJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
167.058243

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
167.16196

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
72.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.058243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
8001401

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20039243

> <PUBCHEM_SUBSTANCE_SYNONYM>
3177-80-8
InChI=1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11

> <PUBCHEM_GENERIC_REGISTRY_NAME>
3177-80-8

> <PUBCHEM_XREF_EXT_ID>
20039243

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20039243

> <PUBCHEM_CID_ASSOCIATIONS>
255720  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$