56846372
  -OEChem-08092309022D

108116  0     0  0  0  0  0  0999 V2000
    4.1272    2.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   12.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362    5.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   15.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    1.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   11.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    0.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412    9.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132    2.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328    9.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    5.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8022    3.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8022   14.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   12.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    4.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    4.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4362    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   12.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3343    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56846372

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAASJAAAA0aMGDAAAAAEiRVAAAHgAACAAADEyBmAQyzoMABgCIAiTSSACCCAAlIgAIiAEObMgMJzLEtZuGeSjnwBlI+Yea/v/OyAACAgAYAACQAAQEADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3',6'-bis(dimethylamino)-1-oxo-spiro[isobenzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-bis(dimethylamino)-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3',6'-bis(dimethylamino)-1-oxo-5-spiro[isobenzofuran-3,9'-xanthene]carboxylic acid;3',6'-bis(dimethylamino)-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3&apos;,6&apos;-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9&apos;-xanthene]-5-carboxylic acid;3&apos;,6&apos;-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9&apos;-xanthene]-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3',6'-bis(dimethylamino)-1-oxidanylidene-spiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-bis(dimethylamino)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3',6'-bis(dimethylamino)-1-keto-spiro[phthalan-3,9'-xanthene]-5-carboxylic acid;3',6'-bis(dimethylamino)-3-keto-spiro[phthalan-1,9'-xanthene]-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C25H22N2O5/c1-26(2)15-6-9-19-21(12-15)31-22-13-16(27(3)4)7-10-20(22)25(19)18-8-5-14(23(28)29)11-17(18)24(30)32-25;1-26(2)15-6-9-18-21(12-15)31-22-13-16(27(3)4)7-10-19(22)25(18)20-11-14(23(28)29)5-8-17(20)24(30)32-25/h2*5-13H,1-4H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LBUFYZITRTUEFI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
860.30574361

> <PUBCHEM_MOLECULAR_FORMULA>
C50H44N4O10

> <PUBCHEM_MOLECULAR_WEIGHT>
860.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=C(O2)C=C(C=C5)N(C)C.CN(C)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(C)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=C(O2)C=C(C=C5)N(C)C.CN(C)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(C)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
860.30574361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  23  8
17  31  8
18  24  8
18  36  8
19  25  8
19  32  8
20  26  8
20  33  8
21  27  8
21  34  8
22  28  8
22  35  8
23  42  8
24  39  8
25  37  8
26  38  8
27  40  8
28  41  8
31  45  8
32  48  8
33  49  8
34  50  8
35  51  8
36  52  8
37  43  8
38  44  8
39  53  8
40  46  8
41  47  8
42  54  8
43  48  8
44  49  8
45  54  8
46  50  8
47  51  8
52  53  8

$$$$
