44447403
  -OEChem-05042418532D

 40 43  0     0  0  0  0  0  0999 V2000
    6.3981   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 21  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 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44447403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgAQAAAADAjBmgQ+wJLIEACoAjV3VACCgCAxAiAI2CE4ZNgIIHLAlZGEIAhglADIyQcYiMCOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(o-tolyl)-4-(4-pyridyl)-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-methylphenyl)-4-pyridin-4-yl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-methylphenyl)-4-pyridin-4-yl-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(2-methylphenyl)-4-pyridin-4-yl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methylphenyl)-4-pyridin-4-yl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(o-tolyl)-4-(4-pyridyl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N2O/c1-14-6-2-3-7-16(14)20-19(15-10-12-22-13-11-15)17-8-4-5-9-18(17)23-21(20)24/h2-13H,1H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MGQQSPMZALACBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
312.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=C(C3=CC=CC=C3NC2=O)C4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=C(C3=CC=CC=C3NC2=O)C4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.126263138

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  18  8
10  19  8
11  17  8
12  15  8
13  16  8
14  21  8
15  16  8
17  22  8
18  23  8
19  24  8
2  7  8
2  9  8
21  22  8
3  23  8
3  24  8
4  5  8
4  6  8
5  9  8
6  12  8
6  7  8
7  13  8
8  11  8
8  14  8

$$$$