5311282
 OpenBabel05082101102D

 53 58  0  0  1  0  0  0  0  0999 V2000
    7.7359   -2.9701    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527   -1.6848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4779   -4.8274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4574   -5.1133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    1.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    4.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805    0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5381    4.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9836   -1.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8773    1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682    0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.9304    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343    3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4022    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6000   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 52  1  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
5311282

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
891

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OcAAAAAAAAAAAAAAAAAAASAAAAA0YMGCAAAAAEiRVAAAHwAQCAAADEyxmAswzoLABgCIAiVSUACCCAAlIgAIiAEGbMgcNzLGtZuGeSjl1BXM+Qf4+P+OqAAASAAYAABQAACQADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6-pentafluoro-N-(3,3',6'-trihydroxyspiro[3H-isobenzofuran-1,9'-xanthene]-5-yl)benzamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6-pentafluoro-N-(3,3',6'-trihydroxy-5-spiro[3H-isobenzofuran-1,9'-xanthene]yl)benzamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,4,5,6-pentafluoro-<I>N</I>-(3,3&apos;,6&apos;-trihydroxyspiro[3<I>H</I>-2-benzofuran-1,9&apos;-xanthene]-5-yl)benzamide

>  <PUBCHEM_IUPAC_NAME>
2,3,4,5,6-pentafluoro-N-(3,3',6'-trihydroxyspiro[3H-2-benzofuran-1,9'-xanthene]-5-yl)benzamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6-pentakis(fluoranyl)-N-[3,3',6'-tris(oxidanyl)spiro[3H-2-benzofuran-1,9'-xanthene]-5-yl]benzamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6-pentafluoro-N-(3,3',6'-trihydroxyspiro[phthalan-1,9'-xanthene]-5-yl)benzamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H14F5NO6/c28-20-19(21(29)23(31)24(32)22(20)30)25(36)33-10-1-4-14-13(7-10)26(37)39-27(14)15-5-2-11(34)8-17(15)38-18-9-12(35)3-6-16(18)27/h1-9,26,34-35,37H,(H,33,36)

>  <PUBCHEM_IUPAC_INCHIKEY>
AJIMMVOZOJXJKD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
543.074128

>  <PUBCHEM_MOLECULAR_FORMULA>
C27H14F5NO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
543.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C(OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C(OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)O

>  <PUBCHEM_CACTVS_TPSA>
108

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
543.074128

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
39

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
14  17  8
14  21  8
15  19  8
15  23  8
16  20  8
16  24  8
17  22  8
19  27  8
20  28  8
21  26  8
22  25  8
23  29  8
24  30  8
25  26  8
27  31  8
28  32  8
29  31  8
30  32  8
34  35  8
34  36  8
35  38  8
36  37  8
37  39  8
38  39  8
18  8  3

$$$$
