21215178
  -OEChem-04182414092D

 46 49  0     0  0  0  0  0  0999 V2000
    6.0682   -2.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -0.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -2.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.3221    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6663    1.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    1.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.3221    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    0.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -0.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    2.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    2.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    2.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    2.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    1.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    0.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960   -3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  2 44  1  0  0  0  0
  3 26  1  0  0  0  0
  3 45  1  0  0  0  0
  4 27  1  0  0  0  0
  4 46  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 23  2  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 24  1  0  0  0  0
 18 32  1  0  0  0  0
 19 26  2  0  0  0  0
 19 33  1  0  0  0  0
 20 25  2  0  0  0  0
 20 34  1  0  0  0  0
 21 27  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 23 28  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  2  0  0  0  0
 25 37  1  0  0  0  0
 26 28  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
21215178

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
841

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAECAAADAyBmAQyxoMQRgCJAqRSQwKCCAAhIgAoiABO7MoNJyLGsZuGeCnlwBVJ+YfQ8P8OIQCBSAAKQABCAQKQABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[2-(dimethylamino)-5-nitro-phenyl]-2,6,7-trihydroxy-xanthen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-[2-(dimethylamino)-5-nitrophenyl]-2,6,7-trihydroxy-3-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-[2-(dimethylamino)-5-nitrophenyl]-2,6,7-trihydroxyxanthen-3-one

> <PUBCHEM_IUPAC_NAME>
9-[2-(dimethylamino)-5-nitrophenyl]-2,6,7-trihydroxyxanthen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[2-(dimethylamino)-5-nitro-phenyl]-2,6,7-tris(oxidanyl)xanthen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[2-(dimethylamino)-5-nitro-phenyl]-2,6,7-trihydroxy-fluorone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N2O7/c1-22(2)14-4-3-10(23(28)29)5-11(14)21-12-6-15(24)17(26)8-19(12)30-20-9-18(27)16(25)7-13(20)21/h3-9,24-26H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MZVSRYAYNNYHNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
408.09575085

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=C(C=C(C=C1)[N+](=O)[O-])C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=C(C=C(C=C1)[N+](=O)[O-])C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)O)O)O

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.09575085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1  15  8
1  16  8
10  12  8
10  13  8
11  14  8
11  17  8
12  15  8
12  18  8
13  19  8
14  20  8
15  21  8
16  23  8
17  22  8
18  24  8
19  26  8
20  25  8
21  27  8
22  25  8
23  28  8
24  27  8
26  28  8

$$$$