69808824
  -OEChem-05042415012D

 38 39  0     0  0  0  0  0  0999 V2000
    4.6660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    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   -2.6550    0.0000 N   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
    5.5321   -1.6550    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
    5.5321    1.3450    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
    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
    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
    2.0000    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3450    0.0000 C   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
    6.1426   -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
    2.9132   -0.8096    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
    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
    1.4643    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  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
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69808824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAACAAADAzBmAQywIMAAgCIAqVSUACCAAAhIgAIiAEIbMgIZjrIkZGUcAhmxgHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxyquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxyquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(dimethylamino)ethyl]-3-ethanoyl-4-oxidanyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O3/c1-10(18)13-14(19)11-6-4-5-7-12(11)17(15(13)20)9-8-16(2)3/h4-7,19H,8-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
IBOPLPRCEZKSKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
274.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
274.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C2=CC=CC=C2N(C1=O)CCN(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C2=CC=CC=C2N(C1=O)CCN(C)C)O

> <PUBCHEM_CACTVS_TPSA>
60.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  12  8
13  15  8
14  18  8
15  18  8
4  10  8
4  7  8
7  13  8
7  9  8
9  12  8
9  14  8

$$$$