132326960
  -OEChem-06192423302D

 36 36  0     1  0  0  0  0  0999 V2000
    5.4641   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629    3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  9  4  1  1  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADSjBgAQCAAPAAACIACFSEACAAAAAAAAIAIGIAEAAQBAAgCAUAAAAFgCAAIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)propyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-3-methyl-1-oxo-1-(1-pyrrolidinyl)butan-2-yl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-3-methyl-1-oxidanylidene-1-pyrrolidin-1-yl-butan-2-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)propyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20N2O2/c1-4-10(15)13-11(9(2)3)12(16)14-7-5-6-8-14/h4,9,11H,1,5-8H2,2-3H3,(H,13,15)/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FJOXQUNZYCECHL-NSHDSACASA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
224.152477885

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
224.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)N1CCCC1)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)N1CCCC1)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.152477885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
9  4  5

$$$$
