52781026
  -OEChem-05072416292D

 46 48  0     1  0  0  0  0  0999 V2000
    8.8712    3.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 C   0  0  1  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
    4.5981   -3.0194    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
    5.4641   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  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
    8.0622    1.9806    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   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9806    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
    5.4641   -4.5194    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
    3.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    3.5684    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
    2.8660   -1.0194    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
    7.5622    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1394    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
    4.2690   -1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    3.3768    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
    2.8660   -0.3994    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
    7.1978    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  6  0  0  0
  4 10  1  0  0  0  0
  4 28  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  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52781026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADCzhmAYyBILABECIAqlSkACCCAAkIAAIiIGODMgOZjKEtTuXOSjk1hGYqYeYmcKOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O3/c1-15(20(24)22-14-17-10-7-13-26-17)23-21(25)19-12-6-5-11-18(19)16-8-3-2-4-9-16/h2-13,15H,14H2,1H3,(H,22,24)(H,23,25)/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YUAKZUAIBCOPIO-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
348.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NCC1=CC=CO1)NC(=O)C2=CC=CC=C2C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)NCC1=CC=CO1)NC(=O)C2=CC=CC=C2C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  16  8
1  26  8
12  19  8
12  20  8
14  17  8
15  18  8
16  21  8
17  18  8
19  22  8
20  23  8
21  25  8
22  24  8
23  24  8
25  26  8
6  4  6
7  14  8
7  8  8
8  15  8

$$$$