788106
  -OEChem-04262413002D

 25 26  0     0  0  0  0  0  0999 V2000
    4.6660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    1.3819    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 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
788106

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAIyCILABgCIAiXSWACCAAAkIAAIiAGADMgKJjKAtTGFcQhkxAGYuYe6yKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-hydroxy-1-oxo-2<I>H</I>-isoquinoline-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-oxidanyl-1-oxidanylidene-2H-isoquinoline-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1-keto-2H-isoquinoline-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9NO4/c1-16-11(15)8-9(13)6-4-2-3-5-7(6)10(14)12-8/h2-5,13H,1H3,(H,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
JOURGLFWVLLAPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
219.05315777

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
219.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(C2=CC=CC=C2C(=O)N1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(C2=CC=CC=C2C(=O)N1)O

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.05315777

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  14  8
13  14  8
5  10  8
5  9  8
6  11  8
6  7  8
6  8  8
7  10  8
7  12  8
8  9  8

$$$$