51752502
  -OEChem-05062418122D

 61 63  0     1  0  0  0  0  0999 V2000
   10.2694   -0.9446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    3.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6570   -1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577    0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8626    3.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6418   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2846   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560    2.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3411    0.6437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  9  2  0  0  0  0
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  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  7  5  1  1  0  0  0
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  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 11  2  0  0  0  0
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 10 35  1  0  0  0  0
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 16 22  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51752502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHwAQAAAADCzhmA4yBIPABECIAqlSkACCCAAkIAAIiIGODMgOZjKEtTuXOSjk1hGYqYeYmcKOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-4-fluoro-N-(2-furylmethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-4-fluoro-N-(2-furanylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1<I>S</I>)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-4-fluoro-<I>N</I>-(furan-2-ylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-4-fluoranyl-N-(furan-2-ylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-4-fluoro-N-(2-furfuryl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29FN2O3/c1-4-5-14-28-25(30)24(23-13-8-18(2)16-19(23)3)29(17-22-7-6-15-32-22)26(31)20-9-11-21(27)12-10-20/h6-13,15-16,24H,4-5,14,17H2,1-3H3,(H,28,30)/t24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LLDMNTPOAKXPHJ-DEOSSOPVSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
436.21622095

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29FN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)[C@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.21622095

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
11  15  8
12  19  8
15  17  8
17  19  8
18  24  8
21  26  8
21  27  8
24  28  8
26  30  8
27  31  8
28  29  8
3  18  8
3  29  8
30  32  8
31  32  8
7  5  5
8  11  8
8  12  8

$$$$