157953
  -OEChem-04232403062D

 49 50  0     1  0  0  0  0  0999 V2000
    6.0010    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4931    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.4203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    1.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    2.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 38  1  0  0  0  0
  3  8  1  0  0  0  0
  3 40  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADVSgmAIyDoAABgCIAqDSCAACCAAgIAAIiAEGCMgNNzKENRqCeiClwBULqYeK6PyOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(2,3-dihydroxy-3-methyl-butoxy)-8-(3-methyl-2-oxo-butyl)chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[3-methyl-2,3-bis(oxidanyl)butoxy]-8-(3-methyl-2-oxidanylidene-butyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(2,3-dihydroxy-3-methyl-butoxy)-8-(2-keto-3-methyl-butyl)coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O6/c1-11(2)14(20)9-13-15(24-10-16(21)19(3,4)23)7-5-12-6-8-17(22)25-18(12)13/h5-8,11,16,21,23H,9-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
DMSHDRKZHASQRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
348.15728848

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O6

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC(C(C)(C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC(C(C)(C)O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.15728848

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  14  8
12  15  8
14  19  8
15  18  8
18  20  8
18  23  8
19  20  8
23  24  8
24  25  8
8  3  3
4  15  8
4  25  8

$$$$
