25033552
  -OEChem-04262410402D

 36 39  0     0  0  0  0  0  0999 V2000
    5.5301   -2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0602   -2.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    2.5174    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9320    1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    1.5173    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984   -2.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  2  0  0  0  0
 13 26  1  0  0  0  0
 14 21  2  0  0  0  0
 14 27  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  2  0  0  0  0
 16 28  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 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
25033552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAECAAADAyBmAAwxoAQRgCJAqRSQwCCCAAgIgAoiAAGbMoMJyKGsZuCeCDlwBUI+YeQ8O0OIAAACAAKAABAAAAQABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-9-(2-nitrophenyl)xanthen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-9-(2-nitrophenyl)-3-xanthenone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-9-(2-nitrophenyl)xanthen-3-one

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-9-(2-nitrophenyl)xanthen-3-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-9-(2-nitrophenyl)fluorone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H11NO5/c21-11-5-7-14-17(9-11)25-18-10-12(22)6-8-15(18)19(14)13-3-1-2-4-16(13)20(23)24/h1-10,21H

> <PUBCHEM_IUPAC_INCHIKEY>
OTTAKRSTAKGEFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
333.06372245

> <PUBCHEM_MOLECULAR_FORMULA>
C19H11NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
333.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.06372245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  11  8
1  12  8
10  15  8
10  18  8
11  16  8
12  17  8
13  19  8
14  21  8
15  23  8
16  20  8
17  22  8
18  24  8
19  20  8
21  22  8
23  25  8
24  25  8
7  8  8
7  9  8
8  11  8
8  13  8
9  14  8

$$$$