71357556
  -OEChem-10112120532D

 30 32  0     0  0  0  0  0  0999 V2000
    7.3424    0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5460    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71357556

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEiB8AAAGgAACAAADESAmAAyDsAABkCIAqDSCAICCAAkIAAIiAFGCMgNJzaENRqCe2Cl4BULuYeI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-hydroxy-1-methyl-ethyl)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-hydroxypropan-2-yl)-7-furo[3,2-g][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-hydroxypropan-2-yl)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_NAME>
2-(2-hydroxypropan-2-yl)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-oxidanylpropan-2-yl)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-hydroxy-1-methyl-ethyl)furo[3,2-g]chromen-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-7,16H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QITAPBJXOHCHQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
244.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
244.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O

> <PUBCHEM_CACTVS_TPSA>
59.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  6  8
1  8  8
12  13  8
13  15  8
13  16  8
14  15  8
16  17  8
17  18  8
3  15  8
3  18  8
6  9  8
7  12  8
7  8  8
7  9  8
8  14  8

$$$$
