54676429
  -OEChem-05032422462D

 37 40  0     0  0  0  0  0  0999 V2000
    8.1301    2.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -0.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829    1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 36  1  0  0  0  0
  4 11  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 13  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 24  2  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACx9AAAHgIACAAADA7BniQ8zvIIFgCoAzT3TASCiCAxZyAI2CE/btgOJ/LXs5uGeijlwBHY+QeY7PzOQCABYAILEACAQALABBYgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(5-chloro-8-hydroxy-7-quinolyl)methyl]-4-hydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(5-chloro-8-hydroxy-7-quinolinyl)methyl]-4-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]-4-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]-4-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(5-chloro-8-hydroxy-7-quinolyl)methyl]-4-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H12ClNO4/c20-14-9-10(17(22)16-11(14)5-3-7-21-16)8-13-18(23)12-4-1-2-6-15(12)25-19(13)24/h1-7,9,22-23H,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
UQBQPUZGMONRLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
353.0454856

> <PUBCHEM_MOLECULAR_FORMULA>
C19H12ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
353.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=CC(=C4C=CC=NC4=C3O)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=CC(=C4C=CC=NC4=C3O)Cl)O

> <PUBCHEM_CACTVS_TPSA>
79.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.0454856

> <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>
10  13  8
11  12  8
12  16  8
12  19  8
13  15  8
14  17  8
15  17  8
15  20  8
16  21  8
19  22  8
2  16  8
2  18  8
20  24  8
21  23  8
22  23  8
24  25  8
6  13  8
6  25  8
8  10  8
8  14  8
9  11  8
9  18  8

$$$$