14048865
  -OEChem-04252417062D

 38 41  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
    9.5984   -2.7021    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
    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
    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
    6.9343   -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
    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
    6.0682    0.3221    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
    7.8282   -2.7126    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
    6.9343    0.8221    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
    8.7343   -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   -1.1571    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
    6.9343    1.8221    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
    6.0682    2.3221    0.0000 C   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
    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
    7.4712    0.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    0.5121    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
    6.0682    2.9421    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
    9.5960   -3.3221    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
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  2 36  1  0  0  0  0
  3 22  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  1  0  0  0  0
  4 38  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 28  1  0  0  0  0
 16 23  2  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 18 24  1  0  0  0  0
 18 31  1  0  0  0  0
 19 25  1  0  0  0  0
 19 32  1  0  0  0  0
 20 26  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 27 35  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
14048865

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAECAAADAyBmAAwxoAQRgCJAqRSQwKCCAAgIgAoiABG7MoNJyKGsZuCeCHlwBUJ+YfQ4PwOIQABSAAIQABCAAKQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6,7-trihydroxy-9-(3-nitrophenyl)xanthen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,6,7-trihydroxy-9-(3-nitrophenyl)-3-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6,7-trihydroxy-9-(3-nitrophenyl)xanthen-3-one

> <PUBCHEM_IUPAC_NAME>
2,6,7-trihydroxy-9-(3-nitrophenyl)xanthen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-(3-nitrophenyl)-2,6,7-tris(oxidanyl)xanthen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6,7-trihydroxy-9-(3-nitrophenyl)fluorone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-2-1-3-10(4-9)20(25)26/h1-8,21-23H

> <PUBCHEM_IUPAC_INCHIKEY>
CDKXBLXSKWANIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
365.05355169

> <PUBCHEM_MOLECULAR_FORMULA>
C19H11NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
365.3

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

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

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.05355169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
1  13  8
10  12  8
10  15  8
11  16  8
12  17  8
13  18  8
14  19  8
14  20  8
15  21  8
16  23  8
17  22  8
18  24  8
19  25  8
20  26  8
21  22  8
23  24  8
25  27  8
26  27  8
9  10  8
9  11  8

$$$$