24980914
  -OEChem-05112405452D

 66 68  0     1  0  0  0  0  0999 V2000
    2.8660   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8535    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1181    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 30 32  2  0  0  0  0
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 31 62  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24980914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQAAAADCzF2AayBoPABAiIAiFSEACCCAAkIBAIiIGODMgMZjaktTuUMWhm9hGIqYeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[4-[(E)-cinnamyl]piperazine-1-carbonyl]-3-methylsulfanyl-propyl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-N-[4-(methylthio)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]-1-piperazinyl]butan-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-<I>N</I>-[4-methylsulfanyl-1-oxo-1-[4-[(<I>E</I>)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-N-[4-methylsulfanyl-1-oxidanylidene-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[4-[(E)-cinnamyl]piperazine-1-carbonyl]-3-(methylthio)propyl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33N3O3S/c1-32-24-13-7-6-12-22(24)25(30)27-23(14-20-33-2)26(31)29-18-16-28(17-19-29)15-8-11-21-9-4-3-5-10-21/h3-13,23H,14-20H2,1-2H3,(H,27,30)/b11-8+

> <PUBCHEM_IUPAC_INCHIKEY>
BVOLMZUDLKCIDZ-DHZHZOJOSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
467.22426310

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(=O)NC(CCSC)C(=O)N2CCN(CC2)CC=CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)NC(CCSC)C(=O)N2CCN(CC2)C/C=C/C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
87.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.22426310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  3
20  22  8
20  24  8
21  25  8
21  26  8
22  27  8
24  28  8
25  30  8
26  31  8
27  29  8
28  29  8
30  32  8
31  32  8

$$$$