54680837
  -OEChem-04232420012D

 46 47  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
    8.9962    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
    9.8622    0.6550    0.0000 C   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
   10.7282    0.1550    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
   11.5942    0.6550    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
   12.4603    0.1550    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
    5.5321   -0.8450    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
    3.8000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.6550    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
    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
    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
   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
    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
   10.3297   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.3199    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
   11.9928    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    1.1919    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
    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 13  1  0  0  0  0
  1 46  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAkZGEcAhm1AHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-12-15-17(20)14-11-9-10-13-16(14)19-18(15)21/h9-11,13H,2-8,12H2,1H3,(H2,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
XEACNRPMIOZISV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
287.188529040

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
287.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.188529040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
13  15  8
15  16  8
15  18  8
16  19  8
18  20  8
19  21  8
20  21  8
3  14  8
3  16  8

$$$$