60485615
  -OEChem-05052420432D

 49 51  0     1  0  0  0  0  0999 V2000
    5.3511    0.7356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -3.8033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    3.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -4.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.2155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.2671    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5878    3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    5.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -3.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -3.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    3.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    2.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    2.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    4.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    5.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    5.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    5.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    5.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    5.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    5.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.4798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    4.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    5.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    5.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -0.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -1.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -3.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072   -5.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -5.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -4.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60485615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHwQQAAAADCzF3g6zl5PIFAisAyVydACC+KlhKjkJiDW+LJiMZrKkuTuUMChs1xOIqCeY2IMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]-1-propanoyl-piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(3-fluoro-4-methoxyphenyl)-2-thiazolyl]-1-(1-oxopropyl)-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-propanoylpiperidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-propanoylpiperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(3-fluoranyl-4-methoxy-phenyl)-1,3-thiazol-2-yl]-1-propanoyl-piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(3-fluoro-4-methoxy-phenyl)thiazol-2-yl]-1-propionyl-pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22FN3O3S/c1-3-17(24)23-9-5-4-6-15(23)18(25)22-19-21-14(11-27-19)12-7-8-16(26-2)13(20)10-12/h7-8,10-11,15H,3-6,9H2,1-2H3,(H,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
SMWVHYGWBZNSTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
391.13659091

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=CC(=C(C=C3)OC)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCCCC1C(=O)NC2=NC(=CS2)C3=CC(=C(C=C3)OC)F

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.13659091

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  18  8
1  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
8  18  8
8  19  8
9  14  3

$$$$