66824847
  -OEChem-05072410262D

 46 48  0     0  0  0  0  0  0999 V2000
    4.2232   -0.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    0.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -6.0078    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1662   -6.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -5.5078    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9890    5.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -2.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    4.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    5.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    3.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    3.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    6.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    6.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    5.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    4.5437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    6.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    6.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6008    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    2.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    0.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -2.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -2.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -4.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -4.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  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 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  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 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
66824847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAUAAAADAzBmAQwxIPQRECJAqVSUwKCCAAkIgAoiIHObMoOZjKEtb+XOSjk1hGY6YeY3/P+CAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-nitrophenyl)-<I>N</I>-(2-piperidin-1-ylethyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-nitrophenyl)-N-(2-piperidinoethyl)-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3O4/c22-18(19-10-13-20-11-2-1-3-12-20)17-9-8-16(25-17)14-4-6-15(7-5-14)21(23)24/h4-9H,1-3,10-13H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YBSMVTOGNJTNOZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
343.15320616

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CCNC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)CCNC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.15320616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
1  17  8
16  18  8
17  19  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$