68947656
  -OEChem-04232422172D

 47 50  0     0  0  0  0  0  0999 V2000
    5.5321    3.7673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  3  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 31  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 24  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68947656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHwAQAAAADAjBngw8wPLIEACoAzV3VACCgCAxAiAI2CE4dNgIYPLAlZGUIAhglADIyYcYiMCOgAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-quinolyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-quinolinyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-aminophenyl)-2-(4-fluorophenyl)-3-quinolin-4-ylprop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(2-aminophenyl)-2-(4-fluorophenyl)-3-quinolin-4-ylprop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-aminophenyl)-2-(4-fluorophenyl)-3-quinolin-4-yl-prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-aminophenyl)-2-(4-fluorophenyl)-3-(4-quinolyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18FN3O/c25-18-11-9-16(10-12-18)20(24(29)28-23-8-4-2-6-21(23)26)15-17-13-14-27-22-7-3-1-5-19(17)22/h1-15H,26H2,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
TVWVCVRTCVEXPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
383.14339037

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)C=C(C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)C=C(C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.14339037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  17  8
11  18  8
12  19  8
14  20  8
15  22  8
15  23  8
16  21  8
17  24  8
18  25  8
20  21  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8
4  10  8
4  19  8
6  12  8
6  7  8
7  10  8
7  14  8
8  9  1

$$$$