69632154
  -OEChem-04192420392D

 51 53  0     0  0  0  0  0  0999 V2000
    9.4651    5.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    5.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    4.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -5.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -6.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -6.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -6.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -5.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 37  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 39  1  0  0  0  0
  7 10  2  0  0  0  0
  7 28  1  0  0  0  0
  8 15  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  2  0  0  0  0
 13 23  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 23 40  1  0  0  0  0
 24 30  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69632154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHwAQAAAADAjBnhQ+wJLIEACoAzV3VACCgCA1AiAI2KE4ZNgIIPLA1ZGEIQhglgDIyYcciMCOAACCQAACAAAAAQSAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-amino-5-(ethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-amino-5-(ethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-amino-5-(ethylamino)phenyl]-<I>N</I>-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[2-amino-5-(ethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-azanyl-5-(ethylamino)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-amino-5-(ethylamino)phenyl]-N-[3-(trifluoromethyl)benzyl]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21F3N4O/c1-2-27-17-6-7-19(26)18(12-17)20-11-15(8-9-28-20)21(30)29-13-14-4-3-5-16(10-14)22(23,24)25/h3-12,27H,2,13,26H2,1H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
WQQMWBGQENGTTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
414.16674579

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=CC(=C(C=C1)N)C2=NC=CC(=C2)C(=O)NCC3=CC(=CC=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=CC(=C(C=C1)N)C2=NC=CC(=C2)C(=O)NCC3=CC(=CC=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.16674579

> <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  17  8
11  14  8
11  18  8
13  20  8
13  23  8
15  19  8
16  17  8
16  25  8
18  19  8
20  22  8
22  26  8
23  27  8
25  28  8
26  27  8
7  10  8
7  28  8
9  14  8
9  15  8

$$$$