3510038
  -OEChem-05052413462D

 39 42  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
    7.8003    0.3221    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
    4.3362    3.3221    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4702    1.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    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
    6.0682    0.3221    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
    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
    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
    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
    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
    5.2022    1.8221    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
    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
    4.6653    0.5121    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    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
    8.3372    0.6321    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 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  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  1  0  0  0  0
  5 39  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 17 24  2  0  0  0  0
 17 30  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  0  0  0  0
 19 27  1  0  0  0  0
 20 26  2  0  0  0  0
 20 32  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
3510038

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAECAAADAyBmAAwxoAQRgCJAqRSQwKCCAAgIgAoiABG7MoNJyKGsZuCeCHlwBUJ+Yfw4PwOIUABSAAIQABCgAKQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,6,7-trihydroxy-9-(2-hydroxy-5-nitrophenyl)xanthen-3-one

> <PUBCHEM_IUPAC_NAME>
2,6,7-trihydroxy-9-(2-hydroxy-5-nitrophenyl)xanthen-3-one

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H11NO8/c21-12-2-1-8(20(26)27)3-9(12)19-10-4-13(22)15(24)6-17(10)28-18-7-16(25)14(23)5-11(18)19/h1-7,21-24H

> <PUBCHEM_IUPAC_INCHIKEY>
JMBKLASBZLIFHN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
381.04846631

> <PUBCHEM_MOLECULAR_FORMULA>
C19H11NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
381.3

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

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

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.04846631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

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

$$$$