66990727
  -OEChem-05062414472D

 51 53  0     0  0  0  0  0  0999 V2000
    4.5768    3.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    0.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -6.5168    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5784   -6.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.2446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -6.0168    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4013    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    4.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    5.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    5.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    4.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    4.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    7.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    6.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    5.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332    6.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    6.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    7.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    4.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    2.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    1.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    1.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -1.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -4.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -4.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  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 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
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
66990727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABwAAAHgAUAAAADCzBmAQyxIPQRECJAqVSUwKCCAAkIgAoiIHObMoOZjKEtb+XOSjkxhGY6YeY3/P+CAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[cyclohexyl(methyl)amino]-2-oxo-ethyl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-(4-nitrophenyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[cyclohexyl(methyl)amino]-2-oxidanylidene-ethyl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[cyclohexyl(methyl)amino]-2-keto-ethyl]-5-(4-nitrophenyl)-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O5/c1-22(15-5-3-2-4-6-15)19(24)13-21-20(25)18-12-11-17(28-18)14-7-9-16(10-8-14)23(26)27/h7-12,15H,2-6,13H2,1H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
MBFKLSACZOFWLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
385.16377084

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1CCCCC1)C(=O)CNC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1CCCCC1)C(=O)CNC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.16377084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
19  21  8
2  19  8
2  20  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$