55631084
  -OEChem-05142402112D

 54 56  0     0  0  0  0  0  0999 V2000
    5.6859    3.6581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    4.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4949    3.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    4.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    5.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8560    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    6.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    3.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254    4.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362    5.8267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529    5.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2866    4.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700    5.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    6.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    6.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508    6.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4060    6.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    1.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -6.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55631084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQQAAADQzB0AQyxYLABEKIAKVSUHLCCBAlIgAIiBnObMgOJjLEtb+HOSjk1BHY6YeYFwIAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2-methylpropanoylamino)phenyl]-5-(1-piperidylsulfonyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(2-methyl-1-oxopropyl)amino]phenyl]-5-(1-piperidinylsulfonyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(2-methylpropanoylamino)phenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(2-methylpropanoylamino)phenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(2-methylpropanoylamino)phenyl]-5-piperidin-1-ylsulfonyl-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(isobutyrylamino)phenyl]-5-piperidinosulfonyl-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O5S/c1-14(2)19(24)21-15-6-8-16(9-7-15)22-20(25)17-10-11-18(28-17)29(26,27)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13H2,1-2H3,(H,21,24)(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
TVCSKJSTLBQYGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
419.15149208

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)NC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)S(=O)(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)NC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)S(=O)(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.15149208

> <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>
15  16  8
16  18  8
17  18  8
21  24  8
21  25  8
22  28  8
22  29  8
24  28  8
25  29  8
4  15  8
4  17  8

$$$$