6026907
  -OEChem-04252411222D

 58 60  0     0  0  0  0  0  0999 V2000
    6.1340    1.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2266    2.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    4.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    4.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    4.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    4.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    2.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    3.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    3.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    3.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    4.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    2.3549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    1.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    3.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -0.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690    1.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -3.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -2.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -3.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -4.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -4.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -4.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2189    3.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5036    4.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0009    3.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 44  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 24  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6026907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-2-(2-furyl)-1-[2-(1-piperidyl)ethylcarbamoyl]vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1-(2-furanyl)-3-oxo-3-[2-(1-piperidinyl)ethylamino]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-(2-piperidin-1-ylethylamino)prop-1-en-2-yl]-3,4-dimethylbenzamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O3/c1-17-8-9-19(15-18(17)2)22(27)25-21(16-20-7-6-14-29-20)23(28)24-10-13-26-11-4-3-5-12-26/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,24,28)(H,25,27)/b21-16+

> <PUBCHEM_IUPAC_INCHIKEY>
LZXQSCAKZKWBBZ-LTGZKZEYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
395.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCN3CCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C/C2=CC=CO2)/C(=O)NCCN3CCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  21  8
17  22  8
19  20  8
19  21  8
2  24  8
2  29  8
20  23  8
22  23  8
24  27  8
27  28  8
28  29  8

$$$$