61250101
  -OEChem-04262417402D

 40 41  0     1  0  0  0  0  0999 V2000
    5.1920    3.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997    3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  9  4  1  1  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61250101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAQAAAADCzhmAYyBILABECIAqlSkACCCAAkIAAIiIGODMgMZjKEtRuWOSDk1hGIqYe8yKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-N-[3-(2-furyl)-1-methyl-propyl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-N-[4-(2-furanyl)butan-2-yl]-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-<I>N</I>-[4-(furan-2-yl)butan-2-yl]-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-N-[4-(furan-2-yl)butan-2-yl]-2-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-N-[4-(furan-2-yl)butan-2-yl]-2-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-N-[3-(2-furyl)-1-methyl-propyl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2O2/c1-12(9-10-14-8-5-11-20-14)18-16(19)15(17)13-6-3-2-4-7-13/h2-8,11-12,15H,9-10,17H2,1H3,(H,18,19)/t12?,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QEDWYRJHEMHWNA-WPZCJLIBSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
272.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
272.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=CO1)NC(=O)C(C2=CC=CC=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=CO1)NC(=O)[C@@H](C2=CC=CC=C2)N

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1  11  8
1  17  8
11  13  8
12  14  8
12  15  8
13  16  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
9  4  5
5  8  3

$$$$