46907749
  -OEChem-05102420582D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3457    0.9438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -5.5950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457   -4.5950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457   -4.5950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -0.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    3.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    3.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    4.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    2.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    2.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    2.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5953    3.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    1.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    5.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -0.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46907749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHwQQAAAADQjF3hSxkZNIEAisAyVydACC8KlhCjgJiDU4JJiIILKgmRGEIAhokAKIiCcUgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[4-(trifluoromethyl)phenyl]-2-thiazolyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[4-(trifluoromethyl)phenyl]thiazol-2-yl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16F3N3OS/c17-16(18,19)12-3-1-10(2-4-12)13-9-24-15(21-13)22-7-5-11(6-8-22)14(20)23/h1-4,9,11H,5-8H2,(H2,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
NVHBGNJYOYEODQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
355.09661780

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16F3N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)N)C2=NC(=CS2)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
87.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.09661780

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1  15  8
1  17  8
16  17  8
18  19  8
18  20  8
19  22  8
20  23  8
21  22  8
21  23  8
7  15  8
7  16  8

$$$$