35596279
  -OEChem-05251307422D

 51 53  0     0  0  0  0  0  0999 V2000
    6.3301    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    2.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    2.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
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  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35596279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABwAAAHgAQAAAADCzhmAYyBoLABECIAq1S0ACCCAAkIgAIiIGODMgMZjaEtTuWOWjm9hGIqceYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-1-(cyclohexylcarbamoyl)-2-(2-furyl)vinyl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-3-(cyclohexylamino)-1-(2-furanyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-3-(cyclohexylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-3-(cyclohexylamino)-1-(furan-2-yl)-3-oxidanylidene-prop-1-en-2-yl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-1-(cyclohexylcarbamoyl)-2-(2-furyl)vinyl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O4/c1-26-19-12-6-5-11-17(19)20(24)23-18(14-16-10-7-13-27-16)21(25)22-15-8-3-2-4-9-15/h5-7,10-15H,2-4,8-9H2,1H3,(H,22,25)(H,23,24)/b18-14+

> <PUBCHEM_IUPAC_INCHIKEY>
WWBTXUQTOKYSFF-NBVRZTHBSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
368.173607

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.42626

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C(=O)NC(=CC2=CC=CO2)C(=O)NC3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C(=O)N/C(=C/C2=CC=CO2)/C(=O)NC3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.173607

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  19  8
18  20  8
18  21  8
19  22  8
2  17  8
2  24  8
20  23  8
21  25  8
22  24  8
23  26  8
25  26  8

$$$$