10382150
  -OEChem-05221322132D

 24 23  0     0  0  0  0  0  0999 V2000
    2.1987    0.5000    0.0000 Ce  0  1  0  0  0  0  0  0  0  0  0  0
    1.7320    6.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    6.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5981    4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    4.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    6.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    3.5026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4848    6.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    4.3472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    3.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    3.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    5.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  2   1   3   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
10382150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAgAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cerium(3+);7-hydroxy-4-methyl-chromen-2-one;hydroxide

> <PUBCHEM_IUPAC_CAS_NAME>
cerium(3+);7-hydroxy-4-methyl-1-benzopyran-2-one;hydroxide

> <PUBCHEM_IUPAC_NAME>
cerium(3+);7-hydroxy-4-methylchromen-2-one;hydroxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cerium(3+);4-methyl-7-oxidanyl-chromen-2-one;hydroxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cerium(3+);hymecromone;hydroxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O3.Ce.H2O/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;;/h2-5,11H,1H3;;1H2/q;+3;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
KIHGNSDEXPLKCF-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
332.955522

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9CeO4+2

> <PUBCHEM_MOLECULAR_WEIGHT>
333.29206

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)OC2=C1C=CC(=C2)O.[OH-].[Ce+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)OC2=C1C=CC(=C2)O.[OH-].[Ce+3]

> <PUBCHEM_CACTVS_TPSA>
47.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.955522

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
13  14  8
2  15  8
2  8  8
6  7  8
6  8  8
6  9  8
7  11  8
8  10  8
9  13  8

$$$$