54682930
  -OEChem-11232502452D

 18 19  0     0  0  0  0  0  0999 V2000
    4.6660   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54682930

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCeiClwBEIuQeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxychromen-2-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylchromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxycoumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H

> <PUBCHEM_IUPAC_INCHIKEY>
VXIXUWQIVKSKSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
162.031694049

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
162.14

> <PUBCHEM_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)O2)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.031694049

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  12  8
1  5  8
10  11  8
4  5  8
4  6  8
4  7  8
5  8  8
6  9  8
7  10  8
8  11  8
9  12  8

$$$$
