52781030
  -OEChem-05082409132D

 52 54  0     1  0  0  0  0  0999 V2000
    6.3301   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    3.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9298    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6587    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 28  1  0  0  0  0
 10  4  1  6  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52781030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADCzhmAYyBILABECIAqlSkACCCAAkIAAIiIGODMgOZjKEtTuXOSjk1hGYqYeYmcKOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1R)-2-(2-furylmethylamino)-1-methyl-2-oxo-ethyl]-2-(2-phenylethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R)-1-(2-furanylmethylamino)-1-oxopropan-2-yl]-2-(2-phenylethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-2-(2-phenylethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-2-(2-phenylethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxidanylidene-propan-2-yl]-2-(2-phenylethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R)-2-(2-furfurylamino)-2-keto-1-methyl-ethyl]-2-phenethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O3/c1-17(22(26)24-16-20-11-7-15-28-20)25-23(27)21-12-6-5-10-19(21)14-13-18-8-3-2-4-9-18/h2-12,15,17H,13-14,16H2,1H3,(H,24,26)(H,25,27)/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MFQHNXYJCQGNQQ-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
376.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NCC1=CC=CO1)NC(=O)C2=CC=CC=C2CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)NCC1=CC=CO1)NC(=O)C2=CC=CC=C2CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  19  8
11  20  8
13  17  8
14  18  8
17  18  8
19  22  8
20  23  8
22  25  8
23  25  8
24  26  8
26  27  8
27  28  8
3  24  8
3  28  8
10  4  6
7  13  8
7  9  8
9  14  8

$$$$