71672
  -OEChem-05142411462D

 79 77  0     1  0  0  0  0  0999 V2000
    2.2690    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.0369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.6939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   10.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    9.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    4.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    3.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    8.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    8.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    4.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890   11.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   11.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    8.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   11.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   12.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   10.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    9.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    8.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    8.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    9.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    3.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    9.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   10.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   10.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 20  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 23  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 26  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 29  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 30  2  3  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 31  2  3  0  0  0
 29 71  1  0  0  0  0
 30 32  1  0  0  0  0
 30 72  1  0  0  0  0
 31 33  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACCjBgAQCAAMAAACIACFSEACAAAAAAAAICAGIAEAAQBAAgSAUAAAABgCAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[but-2-enoyl(ethyl)amino]-N,N-dimethyl-butanamide;2-[but-2-enoyl(propyl)amino]-N,N-dimethyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-2-[1-oxobut-2-enyl(propyl)amino]butanamide;2-[ethyl(1-oxobut-2-enyl)amino]-N,N-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[but-2-enoyl(ethyl)amino]-<I>N</I>,<I>N</I>-dimethylbutanamide;2-[but-2-enoyl(propyl)amino]-<I>N</I>,<I>N</I>-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME>
2-[but-2-enoyl(ethyl)amino]-N,N-dimethylbutanamide;2-[but-2-enoyl(propyl)amino]-N,N-dimethylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[but-2-enoyl(ethyl)amino]-N,N-dimethyl-butanamide;2-[but-2-enoyl(propyl)amino]-N,N-dimethyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[but-2-enoyl(ethyl)amino]-N,N-dimethyl-butyramide;2-[but-2-enoyl(propyl)amino]-N,N-dimethyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24N2O2.C12H22N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5;1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9,11H,7-8,10H2,1-5H3;6,9-10H,7-8H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZDHWSRRZUPRQBD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
466.35190596

> <PUBCHEM_MOLECULAR_FORMULA>
C25H46N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
466.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC.CCC(C(=O)N(C)C)N(CC)C(=O)C=CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(C(CC)C(=O)N(C)C)C(=O)C=CC.CCC(C(=O)N(C)C)N(CC)C(=O)C=CC

> <PUBCHEM_CACTVS_TPSA>
81.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.35190596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  3
26  30  1
29  31  1
9  10  3

$$$$