60159766
  -OEChem-04152423592D

 45 47  0     0  0  0  0  0  0999 V2000
    3.7634    2.6581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -6.1033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    3.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    2.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -2.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    5.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    5.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -0.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -3.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -3.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -4.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -4.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -5.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    4.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    2.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    1.2986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    1.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    6.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    4.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    5.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    6.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    5.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    6.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -3.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -3.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754   -4.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -4.9133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADAyF2AiyxILABEqIAqVSUHLCCAAlIhAIiAHGbMgOJjLktb+HOSjk1BH46YeYn4JugAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-fluorophenyl)-5-(o-tolylmethylsulfonylmethyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-fluorophenyl)-5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-fluorophenyl)-5-[(2-methylbenzyl)sulfonylmethyl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18FNO4S/c1-14-4-2-3-5-15(14)12-27(24,25)13-18-10-11-19(26-18)20(23)22-17-8-6-16(21)7-9-17/h2-11H,12-13H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LEZWRGDEXYSXGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
387.09405739

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
387.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CS(=O)(=O)CC2=CC=C(O2)C(=O)NC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CS(=O)(=O)CC2=CC=C(O2)C(=O)NC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
84.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.09405739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
10  13  8
11  14  8
12  15  8
13  19  8
14  18  8
15  20  8
16  18  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
3  11  8
3  16  8

$$$$