Fluorescein derivative
     RDKit          2D

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M  END
>  <i_m_stars>  (1) 
0

>  <s_m_entry_id>  (1) 
30

>  <s_m_entry_name>  (1) 
Structure11

>  <PUBCHEM_COMPOUND_CID>  (1) 
56846372

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
64

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
-1

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <s_m_Source_Path>  (1) 
D:\Schrodinger_2023-1\projects\ligprep_1

>  <s_m_Source_File>  (1) 
ligprep_1-out.maegz

>  <i_m_Source_File_Index>  (1) 
1

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
1450

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
14

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
6

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/vAAAAAAAAAAAAAAAAAAAASJAAAA0aMGDAAAAAEiRVAAAHgAACAAADEyBmAQyzoMABgCIAiTSSACCCAAlIgAIiAEObMgMJzLEtZuGeSjnwBlI+Yea/v/OyAACAgAYAACQAAQEADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
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>  (1) 
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>  (1) 
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>  (1) 
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>  (1) 
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>  (1) 
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>  (1) 
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>  (1) 
LBUFYZITRTUEFI-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>  (1) 
860.30574361

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C50H44N4O10

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
860.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
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>  (1) 
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>  (1) 
159

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
860.30574361

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
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

>  <s_m_source_file>  (1) 
ligprep_1.maegz

>  <i_m_source_file_index>  (1) 
3

>  <i_lp_mmshare_version>  (1) 
61128

>  <i_f3d_flags>  (1) 
0

>  <r_lp_tautomer_probability>  (1) 
1

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
24.857963

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
Fluorescein derivative-1

>  <s_m_job_name>  (1) 
ligprep_1

$$$$
