18552651
  -OEChem-04192412392D

 65 68  0     0  0  0  0  0  0999 V2000
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    9.8418   -0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1215    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9272   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
18552651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADCzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgMZjKE9TuWOSjk1hGIqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-1-[(1-benzyl-4-piperidyl)carbamoyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-1-(2-furanyl)-3-oxo-3-[[1-(phenylmethyl)-4-piperidinyl]amino]prop-1-en-2-yl]-3,4-dimethylbenzamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-1-[(1-benzyl-4-piperidyl)carbamoyl]-2-(2-furyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31N3O3/c1-20-10-11-23(17-21(20)2)27(32)30-26(18-25-9-6-16-34-25)28(33)29-24-12-14-31(15-13-24)19-22-7-4-3-5-8-22/h3-11,16-18,24H,12-15,19H2,1-2H3,(H,29,33)(H,30,32)/b26-18-

> <PUBCHEM_IUPAC_INCHIKEY>
IOSVYPREWBQPNZ-ITYLOYPMSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
457.23654186

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
457.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NC3CCN(CC3)CC4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NC3CCN(CC3)CC4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.23654186

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
2  23  8
2  33  8
23  28  8
24  25  8
24  27  8
25  26  8
26  29  8
27  30  8
28  31  8
29  30  8
31  33  8

$$$$