52459163
  -OEChem-05142412322D

 52 54  0     1  0  0  0  0  0999 V2000
    3.6180   -5.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6750   -3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -5.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120   -3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -4.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -3.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -3.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -4.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -1.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -2.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192   -1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -5.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -7.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -7.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    4.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    4.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    6.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    6.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    7.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  6  4  1  1  0  0  0
  4 11  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52459163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADCzhmAYyBILABECIAqlSkACCCAAkIAAIiIGODMgMZjKEtTuWOSjk1hGIqYe8yOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[[(1R)-3-(2-furyl)-1-methyl-propyl]amino]-2-oxo-ethyl]-4-phenyl-benzamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[[(2R)-4-(furan-2-yl)butan-2-yl]amino]-2-oxidanylidene-ethyl]-4-phenyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[[(1R)-3-(2-furyl)-1-methyl-propyl]amino]-2-keto-ethyl]-4-phenyl-benzamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZPOMKYNGTJEHBP-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
376.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=CO1)NC(=O)CNC(=O)C2=CC=C(C=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC1=CC=CO1)NC(=O)CNC(=O)C2=CC=C(C=C2)C3=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>
1  10  8
1  15  8
10  13  8
13  14  8
14  15  8
16  20  8
16  21  8
18  22  8
18  23  8
19  24  8
19  25  8
20  22  8
21  23  8
24  26  8
25  27  8
26  28  8
27  28  8
6  4  5

$$$$