4764
 OpenBabel05082101102D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2619   -1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -3.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571   -0.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    3.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    0.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    0.8755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062   -1.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    0.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292    0.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    2.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -1.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    1.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206   -0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    3.2482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 23  1  0  0  0  0
  3 37  1  0  0  0  0
  4 24  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 14 21  2  0  0  0  0
 14 28  1  0  0  0  0
 15 22  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4764

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
438

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEgBUAAAGgAACAAADESAmAAwDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCNRqCcQAkwBEIuYeK6PyOoAAAAAAQAABAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-bis(4-hydroxyphenyl)isobenzofuran-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3,3-bis(4-hydroxyphenyl)-1-isobenzofuranone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_NAME>
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenolphthalein

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

>  <PUBCHEM_IUPAC_INCHIKEY>
KJFMBFZCATUALV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
318.089209

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H14O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
318.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.089209

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
11  17  8
12  19  8
13  20  8
14  21  8
15  22  8
16  18  8
17  18  8
19  23  8
20  24  8
21  23  8
22  24  8
6  11  8
6  9  8
7  12  8
7  14  8
8  13  8
8  15  8
9  16  8

$$$$
