54679630
  -OEChem-04162400172D

 19 20  0     0  0  0  0  0  0999 V2000
    6.0682   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,7-dihydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
4,7-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,7-bis(oxidanyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,7-dihydroxycoumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H

> <PUBCHEM_IUPAC_INCHIKEY>
CYSRKZFPSNZSCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
178.02660867

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
178.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1O)OC(=O)C=C2O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1O)OC(=O)C=C2O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.02660867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1  13  8
1  6  8
10  11  8
12  13  8
5  6  8
5  7  8
5  8  8
6  9  8
7  12  8
8  11  8
9  10  8

$$$$