54712473
  -OEChem-05072405082D

 48 51  0     0  0  0  0  0  0999 V2000
   11.9603    2.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    2.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9603    0.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  1  0  0  0  0
  4 46  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 23  1  0  0  0  0
 16 34  1  0  0  0  0
 17 24  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  1  0  0  0  0
 25 44  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54712473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHwAACAAADAyBmBQywIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYyOCOwAACAAACAACAAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18F3NO2/c1-28-21-8-3-2-7-19(21)22(29)20(23(28)30)14-15-5-4-6-17(13-15)16-9-11-18(12-10-16)24(25,26)27/h2-13,29H,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HVPLVXVKLLWUMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
409.12896330

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18F3NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC(=CC=C3)C4=CC=C(C=C4)C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)CC3=CC(=CC=C3)C4=CC=C(C=C4)C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.12896330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
10  17  8
12  14  8
12  18  8
14  15  8
15  21  8
16  23  8
17  24  8
18  22  8
20  25  8
20  26  8
21  22  8
23  24  8
25  28  8
26  29  8
27  28  8
27  29  8
6  13  8
6  9  8
7  11  8
7  13  8
9  10  8
9  16  8

$$$$