54708018
  -OEChem-05072410572D

 22 22  0     0  0  0  0  0  0999 V2000
    6.3981    0.8450    0.0000 Y   0  1  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 N   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
    3.8000    0.3450    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   -0.6550    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
    2.9061    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3450    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1550    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
    2.0000    0.3658    0.0000 C   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
    2.9132    1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.1550    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
    1.4643    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  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
M  CHG  2   1   3  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54708018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAgAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAyBmAQywIMAAgCIAiVSUACCAAAhIgAIiAAIbMgIJiLAkZGEcAhmxgHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-methyl-3H-quinolin-3-id-2-one;yttrium(3+)

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-methyl-3H-quinolin-3-id-2-one;yttrium(3+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-methyl-3<I>H</I>-quinolin-3-id-2-one;yttrium(3+)

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-methyl-3H-quinolin-3-id-2-one;yttrium(3+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-oxidanyl-3H-quinolin-3-id-2-one;yttrium(3+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1-methyl-3H-quinolin-3-id-2-one;yttrium(3+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8NO2.Y/c1-11-8-5-3-2-4-7(8)9(12)6-10(11)13;/h2-5,12H,1H3;/q-1;+3

> <PUBCHEM_IUPAC_INCHIKEY>
CEIQHYDESBKVTJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
262.961342

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8NO2Y+2

> <PUBCHEM_MOLECULAR_WEIGHT>
263.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=[C-]C1=O)O.[Y+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=[C-]C1=O)O.[Y+3]

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.961342

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  11  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
13  14  8
4  5  8
4  8  8
5  6  8
5  9  8
6  10  8
6  7  8
7  11  8
8  11  8
9  13  8

$$$$