5898
  -OEChem-05072408252D

 22 23  0     1  0  0  0  0  0999 V2000
    5.8550    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8687    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5443    0.7408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1279   -0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -2.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -2.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -1.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    1.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEAAAAAAHgAACAAADBzhgAYCAAMAAgCIAqRSQACAAAAgAgAACAEIAEgKFAAAgQAEUAACwACYkUIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-3-oxidanyl-2,3-dihydroindole-5,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-1-methyl-2,3-dihydroindole-5,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RPHLQSHHTJORHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
179.058243149

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
179.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(C2=CC(=O)C(=O)C=C21)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC(C2=CC(=O)C(=O)C=C21)O

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.058243149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
5  1  3

$$$$