54704266
  -OEChem-05062414472D

 43 44  0     0  0  0  0  0  0999 V2000
    8.1301    0.8450    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
    7.2641   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 N   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
    3.8000   -0.6550    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
   10.7282    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    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
    6.3981    0.8450    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
   11.5942    0.8450    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
    2.9061   -1.1897    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
    7.2641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.3450    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
    2.0000    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    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
    5.9996    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.1299    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
    2.9132    1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703    0.8819    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
    1.4643    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 43  1  0  0  0  0
  3 13  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54704266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAyhmAYyyIMABgCIAiXSWACCAAAhIgAIiAEIbMgIJjLAkZGGcAhmxgHI2Qe3wCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentyl 2-(4-hydroxy-1-methyl-2-oxo-3-quinolyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxy-1-methyl-2-oxo-3-quinolinyl)acetic acid pentyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
pentyl 2-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)acetate

> <PUBCHEM_IUPAC_NAME>
pentyl 2-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentyl 2-(1-methyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxy-2-keto-1-methyl-3-quinolyl)acetic acid amyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO4/c1-3-4-7-10-22-15(19)11-13-16(20)12-8-5-6-9-14(12)18(2)17(13)21/h5-6,8-9,20H,3-4,7,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IDTKUSZGPSQOHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
303.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
303.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC(=O)CC1=C(C2=CC=CC=C2N(C1=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC(=O)CC1=C(C2=CC=CC=C2N(C1=O)C)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
16  21  8
17  22  8
21  22  8
5  13  8
5  7  8
6  11  8
6  13  8
7  16  8
7  8  8
8  11  8
8  17  8

$$$$