70000448
  -OEChem-04262400252D

 34 35  0     0  0  0  0  0  0999 V2000
    6.3981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8450    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
    5.5321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6550    0.0000 C   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
    6.3981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1550    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
    2.9061   -0.1897    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
    2.9061    1.8797    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
    2.0000    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -3.6919    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
    6.0690    1.6550    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
    1.4643    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70000448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADQzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAAIbMgIJiLAkZGEcAhmxgHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-isopentyl-quinolin-2-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-(3-methylbutyl)quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-(3-methylbutyl)quinolin-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1-isoamyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO2/c1-10(2)7-8-15-12-6-4-3-5-11(12)13(16)9-14(15)17/h3-6,9-10,16H,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AKHRQOUGNBQGGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
231.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
231.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCN1C2=CC=CC=C2C(=CC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCN1C2=CC=CC=C2C(=CC1=O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  12  8
10  15  8
11  14  8
12  14  8
13  16  8
15  17  8
16  17  8
3  11  8
3  7  8
7  10  8
7  13  8

$$$$