9086539
  -OEChem-05142407022D

 50 52  0     0  0  0  0  0  0999 V2000
    5.8144    3.1307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144    3.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    3.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -4.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -7.1307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    4.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -6.2172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8144    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    5.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    5.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    6.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    5.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    6.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    6.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    5.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    4.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    4.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    4.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    4.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    7.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    7.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944    7.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    1.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    1.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    0.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -1.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -2.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -2.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -4.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -5.9097    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  8  1  0  0  0  0
  1 17  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 46  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 29 50  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
9086539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
713

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQUQAAADQzB0AQyxYLQREKJAKVSU3DCCBAtIgAoiBkObMoMJjLEtZuOOSjk1BHI6Ye8AAAKAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]-3-(5-nitro-2-furyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-3-(5-nitro-2-furanyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-[4-(4-methylpiperidino)sulfonylphenyl]-3-(5-nitro-2-furyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O6S/c1-14-10-12-21(13-11-14)29(26,27)17-6-2-15(3-7-17)20-18(23)8-4-16-5-9-19(28-16)22(24)25/h2-9,14H,10-13H2,1H3,(H,20,23)/b8-4+

> <PUBCHEM_IUPAC_INCHIKEY>
OYRMVPJRAXPQFF-XBXARRHUSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
419.11510657

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
419.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(O3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.11510657

> <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>
1

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
26  27  8
27  29  8
28  29  8
5  26  8
5  28  8

$$$$