435356
  -OEChem-05251307582D

 45 48  0     1  0  0  0  0  0999 V2000
   11.5923   -1.4642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.9608    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7246   -1.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 42  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
435356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MYAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHwAACAAADCjBmAwyCIIAAgCoAyDyDACCAAAgAAAIiAEwBNgIJDKAkRGAcABkwAAImQeYgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-2,6-dihydroquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-2,6-dihydroquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-2,6-dihydroquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-fluoranyl-2-[4-(2-fluorophenyl)phenyl]-3-methyl-2,6-dihydroquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-2,6-dihydroquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12,16,22H,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
LLOMLLZKHVYANH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
377.122735

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17F2NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
377.383386

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC(C=CC2=NC1C3=CC=C(C=C3)C4=CC=CC=C4F)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC(C=CC2=NC1C3=CC=C(C=C3)C4=CC=CC=C4F)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.122735

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  1  3
10  15  8
10  16  8
15  20  8
16  21  8
19  20  8
19  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  10  3

$$$$