25195495
  -OEChem-04262406022D

 58 62  0     1  0  0  0  0  0999 V2000
    5.0981    4.1149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    1.9278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -4.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    3.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013    3.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5661    1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5171    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    5.2884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    5.4255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    4.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724    4.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -2.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -3.9239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5131    3.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6460    0.9612    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 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 24  1  0  0  0  0
  5 31  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 17  1  0  0  0  0
  7 46  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
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 25 48  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
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 33 34  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
25195495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAEgB/AAAHwQQAAAADCzh3g4yh9PIFEisA61y1ACC+KBnKDgImJW+TMgMZjLktTuWOSjk1hHo6Ye/37KOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-thiazole-4-carbonyl]-2-piperidyl]methyl]benzofuran-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[(2S)-1-[[5-(4-fluorophenyl)-2-methyl-4-thiazolyl]-oxomethyl]-2-piperidinyl]methyl]-4-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[(2<I>S</I>)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[(2S)-1-[[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]carbonyl]piperidin-2-yl]methyl]-1-benzofuran-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(2S)-1-[5-(4-fluorophenyl)-2-methyl-thiazole-4-carbonyl]-2-piperidyl]methyl]benzofuran-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZJXIUGNEAIHSBI-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
477.15224097

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
477.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCCC3CNC(=O)C4=C5C=COC5=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCC[C@H]3CNC(=O)C4=C5C=COC5=CC=C4

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.15224097

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  18  8
1  20  8
16  18  8
19  22  8
19  23  8
21  26  8
21  27  8
22  24  8
22  28  8
23  29  8
24  30  8
26  32  8
27  33  8
28  31  8
29  30  8
32  34  8
33  34  8
5  24  8
5  31  8
8  16  8
8  20  8
9  14  6

$$$$