60237690
  -OEChem-05112410082D

 45 46  0     1  0  0  0  0  0999 V2000
    5.4641   -1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    4.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3988    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    2.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    3.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    5.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60237690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAQAAAADCzhmAYyBILABECIAqlSkACCCAAkIAAIiIGODMgOZjKEtTuXOSjk1hGYqYeYmcKOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(2,5-dimethylphenyl)acetyl]amino]-N-(2-furylmethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(2,5-dimethylphenyl)-1-oxoethyl]amino]-N-(2-furanylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(2,5-dimethylphenyl)acetyl]amino]-<I>N</I>-(furan-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME>
2-[[2-(2,5-dimethylphenyl)acetyl]amino]-N-(furan-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(2,5-dimethylphenyl)ethanoylamino]-N-(furan-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(2,5-dimethylphenyl)acetyl]amino]-N-(2-furfuryl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O3/c1-12-6-7-13(2)15(9-12)10-17(21)20-14(3)18(22)19-11-16-5-4-8-23-16/h4-9,14H,10-11H2,1-3H3,(H,19,22)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WTSKJJIYLNBMPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
314.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)CC(=O)NC(C)C(=O)NCC2=CC=CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)CC(=O)NC(C)C(=O)NCC2=CC=CO2

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
13  16  8
15  16  8
20  21  8
21  22  8
22  23  8
3  20  8
3  23  8
6  14  3
7  11  8
7  9  8
9  15  8

$$$$