54690201
  -OEChem-05062414072D

 22 23  0     0  0  0  0  0  0999 V2000
    4.6660   -1.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    2.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    2.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    1.5550    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 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  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 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54690201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCeiClwBUIuQeA4CwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-5-methoxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-5-methoxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-5-methoxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-5-methoxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methoxy-4-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-5-methoxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O4/c1-13-7-3-2-4-8-10(7)6(11)5-9(12)14-8/h2-5,11H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LFFCJEOKCYTBDD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
192.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
192.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC2=C1C(=CC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC2=C1C(=CC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.04225873

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
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  10  8
8  12  8
9  11  8

$$$$