47021224
  -OEChem-05142412372D

 47 49  0     0  0  0  0  0  0999 V2000
    3.6750   -1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    5.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    3.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    6.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1432    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1349    1.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    2.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    3.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982    4.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    5.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    1.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    1.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    3.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312    2.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    4.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    3.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    3.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4122    4.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    6.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959    6.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 17  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  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 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 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
47021224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAUAAAADCzBmAQwxIPQRECJAqVSUwKCCAAkIgAoiIHObMoOZjKE9b+XOSjk1hGY6YeY3/P+CAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(2-amino-2-oxo-ethyl)-4-piperidyl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(2-amino-2-oxoethyl)-4-piperidinyl]-5-(4-nitrophenyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(2-azanyl-2-oxidanylidene-ethyl)piperidin-4-yl]-5-(4-nitrophenyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(2-amino-2-keto-ethyl)-4-piperidyl]-5-(4-nitrophenyl)-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N4O5/c19-17(23)11-21-9-7-13(8-10-21)20-18(24)16-6-5-15(27-16)12-1-3-14(4-2-12)22(25)26/h1-6,13H,7-11H2,(H2,19,23)(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OQSKGKAVVUULFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
372.14336975

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])CC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])CC(=O)N

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.14336975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  18  8
1  20  8
18  19  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$