16850
  -OEChem-05082422032D

 37 41  0     0  0  0  0  0  0999 V2000
    5.2592   -0.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -2.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125   -2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063   -0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -0.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139   -2.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210    2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8523   -2.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    0.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035   -3.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960    2.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  1  0  0  0  0
  4 36  1  0  0  0  0
  5 25  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 22  2  0  0  0  0
 16 28  1  0  0  0  0
 17 23  1  0  0  0  0
 17 29  1  0  0  0  0
 18 24  2  0  0  0  0
 18 30  1  0  0  0  0
 19 25  2  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YMEAAAAAAEiRUAAAGgAACAAADESAmAAwDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzKGNRqCeSClwBUIuYeK6PyOoAAACAAYAABAAAAQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3',6'-dihydroxyspiro[isobenzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3',6'-dihydroxy-1-spiro[isobenzofuran-3,9'-xanthene]one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3&apos;,6&apos;-dihydroxyspiro[2-benzofuran-3,9&apos;-xanthene]-1-one

> <PUBCHEM_IUPAC_NAME>
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fluorescein

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H

> <PUBCHEM_IUPAC_INCHIKEY>
GNBHRKFJIUUOQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
332.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C20H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
332.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  17  8
11  18  8
12  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  24  8
19  25  8
20  23  8
21  24  8
22  25  8
7  10  8
7  14  8
8  11  8
8  15  8
9  12  8
9  16  8

$$$$