54707812
  -OEChem-04192401242D

 43 45  0     0  0  0  0  0  0999 V2000
    4.6660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.1550    0.0000 N   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
    6.3981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6550    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
    4.6660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 21  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54707812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAyBmAQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYyKCOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-[[4-(dimethylamino)phenyl]methyl]-4-hydroxy-1-methylquinolin-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(dimethylamino)benzyl]-4-hydroxy-1-methyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O2/c1-20(2)14-10-8-13(9-11-14)12-16-18(22)15-6-4-5-7-17(15)21(3)19(16)23/h4-11,22H,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AQMFDIMVWHAPDE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
308.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=C(C=C3)N(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=C(C=C3)N(C)C)O

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
11  15  8
12  20  8
13  21  8
14  18  8
15  19  8
17  18  8
17  19  8
20  21  8
3  10  8
3  7  8
5  10  8
5  9  8
7  12  8
7  8  8
8  13  8
8  9  8

$$$$