34087497
  -OEChem-05042422022D

 54 56  0     0  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7036   -1.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5127    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6818   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6416    0.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7984   -0.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9340   -2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 39  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  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 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34087497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiECOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-2-(2-furyl)-1-(2-piperazin-1-ylethylcarbamoyl)vinyl]-3-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-1-(2-furanyl)-3-oxo-3-[2-(1-piperazinyl)ethylamino]prop-1-en-2-yl]-3-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-1-(furan-2-yl)-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-en-2-yl]-3-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-en-2-yl]-3-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-1-(furan-2-yl)-3-oxidanylidene-3-(2-piperazin-1-ylethylamino)prop-1-en-2-yl]-3-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-2-(2-furyl)-1-(2-piperazinoethylcarbamoyl)vinyl]-3-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N4O3/c1-16-4-2-5-17(14-16)20(26)24-19(15-18-6-3-13-28-18)21(27)23-9-12-25-10-7-22-8-11-25/h2-6,13-15,22H,7-12H2,1H3,(H,23,27)(H,24,26)/b19-15-

> <PUBCHEM_IUPAC_INCHIKEY>
ISMVZLOQXMAPNM-CYVLTUHYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
382.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCN3CCNCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCCN3CCNCC3

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
18  20  8
18  22  8
19  25  8
2  19  8
2  28  8
20  21  8
21  23  8
22  24  8
23  24  8
25  27  8
27  28  8

$$$$