58505352
  -OEChem-04252410092D

 54 56  0     1  0  0  0  0  0999 V2000
    4.3159    4.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4987    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.2627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    4.0898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9987    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7172    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    4.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    5.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    3.0717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7281    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    5.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    3.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    3.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797    5.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7964    4.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7302    4.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8135    4.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    6.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410    5.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    2.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    2.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4943    5.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8495    6.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    3.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    2.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    3.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933    5.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    5.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
 16  6  1  6  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  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 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
58505352

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABwAAAHgAUAAAADSzBmAQyxILQRECJAqVSUwKCCAAkIgAoiIHObMoOZjKEtb+XOSjk1hGY6YeY3/P+CAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-1-(cyclohexylmethyl)-2-(methylamino)-2-oxo-ethyl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-5-(4-nitrophenyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxidanylidene-propan-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-(cyclohexylmethyl)-2-keto-2-(methylamino)ethyl]-5-(4-nitrophenyl)-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O5/c1-22-20(25)17(13-14-5-3-2-4-6-14)23-21(26)19-12-11-18(29-19)15-7-9-16(10-8-15)24(27)28/h7-12,14,17H,2-6,13H2,1H3,(H,22,25)(H,23,26)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DVJDCRLRWNZLNX-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
399.17942091

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C(CC1CCCCC1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)[C@H](CC1CCCCC1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.17942091

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
19  21  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  19  8
3  22  8
16  6  6

$$$$