54712872
  -OEChem-05102419182D

 40 41  0     0  0  0  0  0  0999 V2000
    5.5301    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54712872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAyBmAQywIMAAgCIAiVSUACCAAAhIgAAiAEIbMgIJjLAkZGEcAhmxgHI2QeYyPAOwAACQAASAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-butyl-4-hydroxy-1,5,7-trimethyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-butyl-4-hydroxy-1,5,7-trimethyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-butyl-4-hydroxy-1,5,7-trimethylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-butyl-4-hydroxy-1,5,7-trimethylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-butyl-1,5,7-trimethyl-4-oxidanyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-butyl-4-hydroxy-1,5,7-trimethyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NO2/c1-5-6-7-12-15(18)14-11(3)8-10(2)9-13(14)17(4)16(12)19/h8-9,18H,5-7H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BXZQLXCOUKZZGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
259.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
259.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=C(C2=C(C=C(C=C2N(C1=O)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=C(C2=C(C=C(C=C2N(C1=O)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  15  8
12  14  8
14  15  8
3  10  8
3  7  8
4  10  8
4  8  8
5  11  8
5  7  8
5  8  8
7  12  8

$$$$