5282176
  -OEChem-05102406212D

 46 46  0     1  0  0  0  0  0999 V2000
    8.9562    4.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    4.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    3.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313    5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -4.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
 11  2  1  1  0  0  0
  2 40  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282176

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAACAAADBThgAYCAAMAAgCIAiFSEACAAAAgAAAICAEIAEgIFBIAgQAEUAAEhiCIkYOEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2E,4E,6E,8R)-8-hydroxy-6-methyl-dodeca-2,4,6-trienoyl]pyrrolidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2E,4E,6E,8R)-8-hydroxy-6-methyl-1-oxododeca-2,4,6-trienyl]-2-pyrrolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>R</I>)-8-hydroxy-6-methyldodeca-2,4,6-trienoyl]pyrrolidin-2-one

> <PUBCHEM_IUPAC_NAME>
1-[(2E,4E,6E,8R)-8-hydroxy-6-methyldodeca-2,4,6-trienoyl]pyrrolidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2E,4E,6E,8R)-6-methyl-8-oxidanyl-dodeca-2,4,6-trienoyl]pyrrolidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2E,4E,6E,8R)-8-hydroxy-6-methyl-dodeca-2,4,6-trienoyl]-2-pyrrolidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZYPGADGCNXOUJP-CXVPHVKISA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
291.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
291.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@H](/C=C(\C)/C=C/C=C/C(=O)N1CCCC1=O)O

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.18344366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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  2  5

$$$$