54684099
  -OEChem-04262402032D

 37 38  0     0  0  0  0  0  0999 V2000
    4.6660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  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
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAkZGEcAhm1AHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hexyl-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-hexyl-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hexyl-4-hydroxy-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-hexyl-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hexyl-4-oxidanyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hexyl-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO2/c1-2-3-4-5-9-12-14(17)11-8-6-7-10-13(11)16-15(12)18/h6-8,10H,2-5,9H2,1H3,(H2,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
BZEGLZNTZXNBCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
245.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
245.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.141578849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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
11  13  8
11  15  8
13  16  8
15  17  8
16  18  8
17  18  8
3  12  8
3  13  8
8  10  8
8  12  8

$$$$