69647306
  -OEChem-04242413462D

 24 25  0     0  0  0  0  0  0999 V2000
    2.0000    0.6792    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4382    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69647306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAgAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAwCAAADAyDmAAywILAAgCIAqVSUACCAAAhIgAIiAEAbMgIJjrIkZGEcAhm1AHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetyl-4-hydroxy-6-iodo-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetyl-4-hydroxy-6-iodo-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetyl-4-hydroxy-6-iodo-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-acetyl-4-hydroxy-6-iodo-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethanoyl-6-iodanyl-4-oxidanyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetyl-4-hydroxy-6-iodo-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8INO3/c1-5(14)9-10(15)7-4-6(12)2-3-8(7)13-11(9)16/h2-4H,1H3,(H2,13,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
PNFGKQOBOSRLRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
328.95489

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8INO3

> <PUBCHEM_MOLECULAR_WEIGHT>
329.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C2=C(C=CC(=C2)I)NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C2=C(C=CC(=C2)I)NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.95489

> <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  14  8
12  15  8
14  15  8
5  10  8
5  7  8
6  11  8
6  7  8
6  8  8
7  12  8
8  9  8
9  10  8

$$$$