54682197
  -OEChem-05102404582D

 46 50  0     0  0  0  0  0  0999 V2000
    8.1301   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 41  1  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 20  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 19  1  0  0  0  0
 15 22  2  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 33  1  0  0  0  0
 21 26  1  0  0  0  0
 21 34  1  0  0  0  0
 22 27  1  0  0  0  0
 22 35  1  0  0  0  0
 23 29  1  0  0  0  0
 23 36  1  0  0  0  0
 24 30  1  0  0  0  0
 24 37  1  0  0  0  0
 25 31  2  0  0  0  0
 25 38  1  0  0  0  0
 26 29  2  0  0  0  0
 26 39  1  0  0  0  0
 27 30  2  0  0  0  0
 27 40  1  0  0  0  0
 28 31  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54682197

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIECAAAAAACB0AAAHgAACAAADQzBngQ8jpIIFgCoAzT3TACCiCAxIiAI2CE+bNgMJ/LEsZuGeijlwBHI+Qe87uiOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-(2-pyridyl)methyl]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-[(4-hydroxy-2-oxo-1-benzopyran-3-yl)-(2-pyridinyl)methyl]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-[(4-oxidanyl-2-oxidanylidene-chromen-3-yl)-pyridin-2-yl-methyl]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-[(4-hydroxy-2-keto-chromen-3-yl)-(2-pyridyl)methyl]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H15NO6/c26-21-13-7-1-3-10-16(13)30-23(28)19(21)18(15-9-5-6-12-25-15)20-22(27)14-8-2-4-11-17(14)31-24(20)29/h1-12,18,26-27H

> <PUBCHEM_IUPAC_INCHIKEY>
ALIUDFBNLXBOKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
413.08993720

> <PUBCHEM_MOLECULAR_FORMULA>
C24H15NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=CC=N3)C4=C(C5=CC=CC=C5OC4=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=CC=N3)C4=C(C5=CC=CC=C5OC4=O)O)O

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.08993720

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  16  8
1  18  8
10  13  8
10  17  8
11  20  8
12  14  8
13  15  8
14  18  8
14  21  8
15  19  8
15  22  8
18  23  8
19  24  8
2  17  8
2  19  8
20  25  8
21  26  8
22  27  8
23  29  8
24  30  8
25  31  8
26  29  8
27  30  8
28  31  8
7  11  8
7  28  8
9  12  8
9  16  8

$$$$