3445
  -OEChem-05062418102D

 19 19  0     1  0  0  0  0  0999 V2000
    5.1350    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADCjBgAQACABAAgCIAiDSCACAAAAgAAAICIEAAEgIBBIAgQAAUAAEkAAIkYKsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-aminocyclohexa-1,3-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-1-cyclohexa-1,3-dienecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-aminocyclohexa-1,3-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
5-aminocyclohexa-1,3-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanylcyclohexa-1,3-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-aminocyclohexa-1,3-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
KFNRJXCQEJIBER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
139.063328530

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
139.15

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

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

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.063328530

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4  3  3

$$$$