20230433
  -OEChem-05062410552D

 30 31  0     0  0  0  0  0  0999 V2000
    4.6660   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    0.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  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  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20230433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
319

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJyKGMRqCeiClwBUIuQeA4KwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-3-methyl-4-propyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-3-methyl-4-propyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-3-methyl-4-propylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-3-methyl-4-propylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-5-oxidanyl-4-propyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-3-methyl-4-propyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14O3/c1-3-5-9-8(2)13(15)16-11-7-4-6-10(14)12(9)11/h4,6-7,14H,3,5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DNTCHYKWTJOPSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
218.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
218.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C(=O)OC2=CC=CC(=C21)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C(=O)OC2=CC=CC(=C21)O)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  11  8
1  9  8
10  15  8
14  16  8
15  16  8
4  6  8
4  7  8
6  10  8
6  9  8
7  11  8
9  14  8

$$$$