57766411
  -OEChem-05142408172D

 31 32  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
    6.3981    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
    7.2641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    1.5210    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
    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
    7.5741    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -0.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081   -0.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    1.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881    2.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    1.2110    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
    4.1291    1.9650    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
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57766411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADgyBmAAywILAAgCIAiVSUACCAAAhIgAIiAEAbMgIJjLAkZGEcAhm1AHI2QeQwCAPAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-tert-butyl-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15NO2/c1-13(2,3)10-11(15)8-6-4-5-7-9(8)14-12(10)16/h4-7H,1-3H3,(H2,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
JKHDHTCEUWCAHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
217.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
217.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
3  10  8
3  12  8
5  10  8
5  9  8
9  11  8

$$$$