54749028
  -OEChem-05132412142D

 43 45  0     0  0  0  0  0  0999 V2000
    4.6660    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 39  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 26  1  0  0  0  0
  4 43  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54749028

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAzBmAQwyIMAAgCIAqXSWACCAAAhIgAIiAEIbMgIJjrIkZGEcAhmxgHI2QebyCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-benzyl-4-hydroxy-2-oxo-3-quinolyl)-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinyl]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1-benzyl-4-hydroxy-2-oxoquinolin-3-yl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylidene-4-[4-oxidanyl-2-oxidanylidene-1-(phenylmethyl)quinolin-3-yl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-benzyl-4-hydroxy-2-keto-3-quinolyl)-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17NO5/c22-16(10-11-17(23)24)18-19(25)14-8-4-5-9-15(14)21(20(18)26)12-13-6-2-1-3-7-13/h1-9,25H,10-12H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HTFCBCOEBHSEAY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
351.11067264

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)CCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)CCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.11067264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
10  12  8
13  21  8
13  22  8
14  18  8
16  19  8
18  19  8
21  23  8
22  24  8
23  25  8
24  25  8
6  11  8
6  7  8
7  14  8
7  8  8
8  12  8
8  16  8

$$$$