51753227
  -OEChem-05082416242D

 57 58  0     1  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    1.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    3.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    2.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  6  4  1  6  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  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
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
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 24 52  1  0  0  0  0
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 26 27  2  0  0  0  0
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 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51753227

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAQAAAADCzhmAYyBIPABECIAqlSkACCCAAkIAAIiIGODMgOZjKEtTuXOSjk1hGYqYeYmcKOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-furylmethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1<I>R</I>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-<I>N</I>-(furan-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-N-(furan-2-ylmethyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N2O3/c1-5-7-12-23-22(26)21(19-11-10-16(3)14-17(19)4)24(20(25)6-2)15-18-9-8-13-27-18/h8-11,13-14,21H,5-7,12,15H2,1-4H3,(H,23,26)/t21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CYEKTCYSJVWHNI-OAQYLSRUSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
370.22564282

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)[C@@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)CC

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.22564282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  14  8
12  19  8
14  17  8
16  22  8
17  19  8
2  16  8
2  27  8
22  26  8
26  27  8
6  4  6
7  10  8
7  12  8

$$$$