54687269
  -OEChem-05042410172D

 31 32  0     1  0  0  0  0  0999 V2000
    4.6000   -1.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1652    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8680   -1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258    0.4548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -0.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6670    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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687269

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCeiClwBUIuQeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-7-sec-butoxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-butan-2-yloxy-4-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-butan-2-yloxy-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-butan-2-yloxy-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-butan-2-yloxy-4-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-7-sec-butoxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14O4/c1-3-8(2)16-9-4-5-10-11(14)7-13(15)17-12(10)6-9/h4-8,14H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZKOSADOYGTXQGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
234.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
234.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)OC1=CC2=C(C=C1)C(=CC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)OC1=CC2=C(C=C1)C(=CC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  8
13  14  8
15  16  8
16  17  8
2  10  8
2  17  8
5  8  3
7  12  8
7  13  8
9  10  8
9  14  8
9  15  8

$$$$