23618496
  -OEChem-05221305442D

 22 22  0     0  0  0  0  0  0999 V2000
    2.6464    0.0000    0.0000 Na  0  3  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
    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
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
23618496

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMCAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;7-hydroxy-4-methyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;7-hydroxy-4-methyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME>
sodium;7-hydroxy-4-methylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-methyl-7-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;hymecromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
JGMQHDNPUCPRQE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
199.037113

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8NaO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
199.158489

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)OC2=C1C=CC(=C2)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)OC2=C1C=CC(=C2)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.037113

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
12  13  8
2  14  8
2  7  8
5  6  8
5  7  8
5  8  8
6  10  8
7  9  8
8  12  8
9  13  8

$$$$