56603517
  -OEChem-05132423082D

 48 48  0     0  0  0  0  0  0999 V2000
    3.1920   10.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5347    5.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    6.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    7.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027    4.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   10.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   11.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   11.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    6.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027    5.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    5.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    4.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    7.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    6.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    6.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    7.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    9.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   11.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   11.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0717    5.8487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997    5.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 47  1  0  0  0  0
  4 26  1  0  0  0  0
  4 48  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56603517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAQCAAADAThmAYyDILABkCIAqnSmAKCCAAkIAAIiIHODMgPZjKEtT+XOSjk1hGZqYeYl8IOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[(4-ethylphenyl)methylamino]ethyl]-2-furancarboxamide;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide;oxalic acid

> <PUBCHEM_IUPAC_NAME>
N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedioic acid;N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[(4-ethylbenzyl)amino]ethyl]-2-furamide;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O2.C2H2O4/c1-2-13-5-7-14(8-6-13)12-17-9-10-18-16(19)15-4-3-11-20-15;3-1(4)2(5)6/h3-8,11,17H,2,9-10,12H2,1H3,(H,18,19);(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
VHLPJXWMZYYFTC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
362.14778643

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CNCCNC(=O)C2=CC=CO2.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CNCCNC(=O)C2=CC=CO2.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.14778643

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  21  8
1  24  8
10  14  8
10  15  8
13  17  8
13  18  8
14  17  8
15  18  8
21  22  8
22  23  8
23  24  8

$$$$