6028204
  -OEChem-04182419192D

 57 59  0     0  0  0  0  0  0999 V2000
    4.5873    4.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9290    1.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364   -0.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024    1.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -0.5904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    4.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364   -3.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -4.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4345    0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -1.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -3.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -4.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9345    1.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -5.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5278    2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913    3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    5.1568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    4.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    5.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    5.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    2.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    2.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850    2.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    3.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    1.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    1.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    2.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   -0.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    0.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -2.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   -2.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   -3.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -3.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -4.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2804   -4.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824   -5.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024   -5.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224   -5.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    2.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061    3.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7033    3.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 26  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6028204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgMZjKE9TuWOSjk1hGIqceciMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-2-(2-furyl)-1-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1-(2-furanyl)-3-oxo-3-[3-(2-oxo-1-pyrrolidinyl)propylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1-(furan-2-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1-(furan-2-yl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-1-(furan-2-yl)-3-oxidanylidene-3-[3-(2-oxidanylidenepyrrolidin-1-yl)propylamino]prop-1-en-2-yl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-2-(2-furyl)-1-[3-(2-ketopyrrolidino)propylcarbamoyl]vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O4/c1-16-8-9-18(14-17(16)2)22(28)25-20(15-19-6-4-13-30-19)23(29)24-10-5-12-26-11-3-7-21(26)27/h4,6,8-9,13-15H,3,5,7,10-12H2,1-2H3,(H,24,29)(H,25,28)/b20-15+

> <PUBCHEM_IUPAC_INCHIKEY>
JILNJMGHFSGFAD-HMMYKYKNSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
409.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCCN3CCCC3=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCCCN3CCCC3=O)C

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
17  22  8
17  23  8
18  19  8
18  22  8
19  24  8
23  24  8
26  28  8
28  29  8
29  30  8
3  26  8
3  30  8

$$$$