55632440
  -OEChem-05102419142D

 57 59  0     0  0  0  0  0  0999 V2000
    6.5519    4.1581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    4.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    3.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397    4.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    4.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3207    6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    6.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.3981    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   -5.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6897    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
    3.7320   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    4.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914    4.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3022    6.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    5.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1527    5.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    6.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916    7.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635    6.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168    6.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    7.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    3.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.7267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4997    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 21  2  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 52  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 53  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55632440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQQQAAADQzB0AQyxYLABEKIAKVSUHLCCBAlIgAIiBnObMgOJjLEtb+HOSjk1BHY6YeYFwIIAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(3-methylbutanoylamino)phenyl]-5-(1-piperidylsulfonyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-5-(1-piperidinylsulfonyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(3-methylbutanoylamino)phenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(3-methylbutanoylamino)phenyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(3-methylbutanoylamino)phenyl]-5-piperidin-1-ylsulfonyl-furan-2-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O5S/c1-15(2)14-19(25)22-16-6-8-17(9-7-16)23-21(26)18-10-11-20(29-18)30(27,28)24-12-4-3-5-13-24/h6-11,15H,3-5,12-14H2,1-2H3,(H,22,25)(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IHJUVCJPQYEPRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
433.16714214

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

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

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

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.16714214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
25  27  8
25  28  8
26  29  8
26  30  8
27  29  8
28  30  8
4  15  8
4  17  8

$$$$