51753220
  -OEChem-05032416252D

 57 58  0     1  0  0  0  0  0999 V2000
    2.8660    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    4.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    2.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  6  4  1  6  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51753220

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAQAAAADKzhmAYyBIPABECIAqlSkACCCAAkIAAIiAGODMgOZjKEtTuXOSjk1hGYqYeYmcKOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N2O3/c1-7-19(25)24(14-17-9-8-12-27-17)20(21(26)23-22(4,5)6)18-11-10-15(2)13-16(18)3/h8-13,20H,7,14H2,1-6H3,(H,23,26)/t20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LOZHVNJJMWHQKD-HXUWFJFHSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
370.22564282

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
370.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N(CC1=CC=CO1)C(C2=C(C=C(C=C2)C)C)C(=O)NC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N(CC1=CC=CO1)[C@H](C2=C(C=C(C=C2)C)C)C(=O)NC(C)(C)C

> <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>
11  17  8
16  21  8
17  20  8
18  23  8
2  18  8
2  27  8
20  21  8
23  26  8
26  27  8
6  4  6
8  11  8
8  16  8

$$$$