44464338
  -OEChem-05092411112D

 48 50  0     0  0  0  0  0  0999 V2000
    9.9282    4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3700    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 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
 10 20  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44464338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHwAQAAAADCzBmhQ9xpPIFACoAjV3VACCiCA1IiAI2KE+bNiMJvrE9ZuEMahs1hPI6ee4QQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(pyridine-3-carbonyl)-4-piperidyl]-3-[4-(trifluoromethoxy)phenyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-[oxo(3-pyridinyl)methyl]-4-piperidinyl]-3-[4-(trifluoromethoxy)phenyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

> <PUBCHEM_IUPAC_NAME>
1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-pyridin-3-ylcarbonylpiperidin-4-yl)-3-[4-(trifluoromethyloxy)phenyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-nicotinoyl-4-piperidyl)-3-[4-(trifluoromethoxy)phenyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19F3N4O3/c20-19(21,22)29-16-5-3-14(4-6-16)24-18(28)25-15-7-10-26(11-8-15)17(27)13-2-1-9-23-12-13/h1-6,9,12,15H,7-8,10-11H2,(H2,24,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VZQKXLOSWIHURY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
408.14092497

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19F3N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)C(=O)C3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)C(=O)C3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.14092497

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  25  8
18  19  8
18  20  8
19  22  8
21  23  8
21  24  8
22  25  8
23  26  8
24  27  8
26  28  8
27  28  8

$$$$