70008670
  -OEChem-04232418042D

 38 39  0     1  0  0  0  0  0999 V2000
    6.3981    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -1.1550    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
    6.3981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6550    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
    3.8000    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.6550    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
    4.6660    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -2.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 38  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 20  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70008670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADQzBmAQywIMAAgCYBiVSUACiAAAhIgAIiAEIbMgIpiLAkZGEcAhmxgHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-(3-methylpentyl)-2-oxo-quinoline-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-(3-methylpentyl)-2-oxo-3-quinolinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-(3-methylpentyl)-2-oxoquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-(3-methylpentyl)-2-oxoquinoline-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methylpentyl)-4-oxidanyl-2-oxidanylidene-quinoline-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-1-(3-methylpentyl)quinoline-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O2/c1-3-11(2)8-9-18-14-7-5-4-6-12(14)15(19)13(10-17)16(18)20/h4-7,11,19H,3,8-9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CYUKNOFNWWZCIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
270.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
270.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C#N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C#N)O

> <PUBCHEM_CACTVS_TPSA>
64.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
10  16  8
11  14  8
11  17  8
13  15  8
14  15  8
16  18  8
17  19  8
18  19  8
3  10  8
3  13  8
5  9  3

$$$$