54690075
  -OEChem-04262405082D

 44 46  0     0  0  0  0  0  0999 V2000
    4.6660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    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
    5.5321    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3450    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
    4.6660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8450    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
    8.9962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1550    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
    4.8781   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 41  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  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
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54690075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-1-butyl-4-hydroxy-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-butyl-4-hydroxy-3-(phenylmethyl)-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-1-butyl-4-hydroxyquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-1-butyl-4-hydroxyquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-butyl-4-oxidanyl-3-(phenylmethyl)quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-1-butyl-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21NO2/c1-2-3-13-21-18-12-8-7-11-16(18)19(22)17(20(21)23)14-15-9-5-4-6-10-15/h4-12,22H,2-3,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VIUNESMLZNZSGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
307.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  16  8
14  18  8
15  19  8
15  20  8
16  18  8
19  21  8
20  22  8
21  23  8
22  23  8
3  5  8
3  9  8
5  13  8
5  8  8
6  10  8
6  9  8
8  10  8
8  14  8

$$$$