15485570
  -OEChem-04232403052D

 42 44  0     1  0  0  0  0  0999 V2000
    3.6636   -0.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -0.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3993   -1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1695   -1.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.4980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4432   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3993    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3054    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3054   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447   -1.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -1.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    0.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292    0.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892    0.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4398   -0.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   -0.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    1.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    2.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    1.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -1.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364    0.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    1.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    1.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411    0.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  6  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15485570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAACBAAAAGgAAAAAADBSgmAIyDoAABACIAiDSCAACCAAgIAAIiAEGCMgMJyKEMRqCOiClwBUIqYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[(E)-3-methyl-4-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[(E)-3-methyl-4-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[(<I>E</I>)-3-methyl-4-[(2<I>S</I>)-4-methyl-5-oxo-2<I>H</I>-furan-2-yl]but-2-enoxy]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-[(E)-3-methyl-4-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(E)-3-methyl-4-[(2S)-4-methyl-5-oxidanylidene-2H-furan-2-yl]but-2-enoxy]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[(E)-4-[(2S)-5-keto-4-methyl-2H-furan-2-yl]-3-methyl-but-2-enoxy]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O5/c1-12(9-16-10-13(2)19(21)23-16)7-8-22-15-5-3-14-4-6-18(20)24-17(14)11-15/h3-7,10-11,16H,8-9H2,1-2H3/b12-7+/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CFNMUZCFSDMZPQ-MZTACXPWSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
326.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
326.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(OC1=O)CC(=CCOC2=CC3=C(C=C2)C=CC(=O)O3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H](OC1=O)C/C(=C/COC2=CC3=C(C=C2)C=CC(=O)O3)/C

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
16  19  8
16  20  8
17  18  8
17  21  8
17  22  8
18  19  8
20  21  8
22  23  8
23  24  8
4  18  8
4  24  8
6  7  6

$$$$
