45105434
  -OEChem-05082415402D

 59 62  0     0  0  0  0  0  0999 V2000
    7.9128    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 23  1  0  0  0  0
  3 33  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  1  0  0  0  0
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 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 32  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45105434

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAAB0AAAHwAQAAAADAzhmA4yxIPABECIAq1S0ACCCAAlIgAIiAGObMgMZjLEtbuWOSjkxhHI6ceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-1-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-3-[4-(2-fluorophenyl)-1-piperazinyl]-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(furan-2-yl)-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-1-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26FN3O3/c1-18-9-10-20(16-19(18)2)25(31)28-23(17-21-6-5-15-33-21)26(32)30-13-11-29(12-14-30)24-8-4-3-7-22(24)27/h3-10,15-17H,11-14H2,1-2H3,(H,28,31)/b23-17-

> <PUBCHEM_IUPAC_INCHIKEY>
JTBUMMDRMPWUFO-QJOMJCCJSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
447.19581986

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N3CCN(CC3)C4=CC=CC=C4F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)N3CCN(CC3)C4=CC=CC=C4F)C

> <PUBCHEM_CACTVS_TPSA>
65.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.19581986

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  14  8
12  15  8
14  17  8
15  18  8
17  20  8
18  20  8
22  25  8
22  27  8
23  29  8
24  25  8
24  26  8
26  28  8
27  28  8
29  32  8
3  23  8
3  33  8
32  33  8

$$$$