439316
  -OEChem-05092403472D

 23 23  0     1  0  0  0  0  0999 V2000
    5.4641    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  7  5  1  1  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  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADCzBgAQACABAAgCIAqDSCAAAAAAgAAAICIGAAEgKABIAgQAAQAAEkAAIgYKIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(3,4-dioxo-1-cyclohexa-1,5-dienyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-[3,4-bis(oxidanylidene)cyclohexa-1,5-dien-1-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(3,4-diketocyclohexa-1,5-dien-1-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AHMIDUVKSGCHAU-LURJTMIESA-N

> <PUBCHEM_XLOGP3_AA>
-3.4

> <PUBCHEM_EXACT_MASS>
195.05315777

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
195.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)C(=O)C=C1CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
97.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.05315777

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
7  5  5

$$$$