121327213
  -OEChem-08092309332D

 38 38  0     0  0  0  0  0  0999 V2000
    2.8660   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    3.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    3.2594    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
    3.7320   -2.5194    0.0000 N   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
    5.4641    1.4806    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
    6.3301    1.9806    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
    3.7320   -1.5194    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
    2.8660   -3.0194    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
    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
    2.0000   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.9118    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
    4.2690   -2.8294    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
    7.1946    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    5.0210    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
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  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  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121327213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
332

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADBgAQCAAPAAACIACFSEACAAAAAAAAICIEIAEAAABIAgAAEAAAAFiCAAYEYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,5-dioxopyrrol-1-yl)-N-propyl-hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-(2,5-dioxo-1-pyrrolyl)-N-propylhexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2,5-dioxopyrrol-1-yl)-<I>N</I>-propylhexanamide

> <PUBCHEM_IUPAC_NAME>
6-(2,5-dioxopyrrol-1-yl)-N-propylhexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2,5-bis(oxidanylidene)pyrrol-1-yl]-N-propyl-hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-maleimido-N-propyl-hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20N2O3/c1-2-9-14-11(16)6-4-3-5-10-15-12(17)7-8-13(15)18/h7-8H,2-6,9-10H2,1H3,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
SYRCCIJACXCZOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
252.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
252.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)CCCCCN1C(=O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)CCCCCN1C(=O)C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$
