6440616
  -OEChem-10112120542D

 39 39  0     0  0  0  0  0  0999 V2000
    7.1962    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    5.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    4.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4491    3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    3.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    3.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  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 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQCAAMAAACIACFSEACAAAAgAAAICAAIAEgIAAIAgQAEAAAAhgCIgYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-1-pyrrolidin-1-yldeca-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-1-(1-pyrrolidinyl)-1-deca-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>)-1-pyrrolidin-1-yldeca-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(2E,4E)-1-pyrrolidin-1-yldeca-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-1-pyrrolidin-1-yldeca-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-1-pyrrolidinodeca-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3/b7-6+,11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
BFZBGTMIBOQWBA-HRCSPUOPSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
221.177964357

> <PUBCHEM_MOLECULAR_FORMULA>
C14H23NO

> <PUBCHEM_MOLECULAR_WEIGHT>
221.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC=CC(=O)N1CCCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C=C/C(=O)N1CCCC1

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.177964357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
