58753384
  -OEChem-05142410102D

 37 39  0     1  0  0  0  0  0999 V2000
    4.6660    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0600    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58753384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAQywIPAAgCIAiVSUACCAAAhIgAIiAEIbMgIJirA0ZGEcAhm1AHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-[(N-methylanilino)methyl]-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-[(N-methylanilino)methyl]-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-[(<I>N</I>-methylanilino)methyl]-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-[(N-methylanilino)methyl]-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[methyl(phenyl)amino]methyl]-4-oxidanyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-[(N-methylanilino)methyl]carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2/c1-19(12-7-3-2-4-8-12)11-14-16(20)13-9-5-6-10-15(13)18-17(14)21/h2-10H,11H2,1H3,(H2,18,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
HYFFTBWKUNLLMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
280.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=C(C2=CC=CC=C2NC1=O)O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=C(C2=CC=CC=C2NC1=O)O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.121177757

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
4  10  8
4  9  8
6  10  8
6  8  8
7  13  8
7  8  8
7  9  8
9  14  8

$$$$