70732975
  -OEChem-05092404332D

 37 39  0     1  0  0  0  0  0999 V2000
    4.1660    1.1940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    2.9260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    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 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 21  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 24  2  0  0  0  0
 18 31  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70732975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHwAQAAAADCjBmhQ8wJLIEACoAjV3VACCgCAxAiAI2KE4ZNgIIPLA1ZGEIAhglgDIyYcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxo-N-[2,2,2-trifluoro-1-(3-pyridyl)ethyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-oxo-<I>N</I>-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1<I>H</I>-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylidene-N-[2,2,2-tris(fluoranyl)-1-pyridin-3-yl-ethyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-N-[2,2,2-trifluoro-1-(3-pyridyl)ethyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12F3N3O2/c18-17(19,20)15(10-4-3-7-21-9-10)23-16(25)12-8-14(24)22-13-6-2-1-5-11(12)13/h1-9,15H,(H,22,24)(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NTCKKRNKDOQQLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
347.08816112

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12F3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC(C3=CN=CC=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC(C3=CN=CC=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.08816112

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
11  15  8
11  17  8
12  18  8
12  21  8
15  20  8
16  19  8
17  22  8
18  24  8
20  23  8
22  23  8
24  25  8
7  15  8
7  19  8
8  21  8
8  25  8
9  14  3

$$$$