5736605
  -OEChem-05102419242D

 50 52  0     0  0  0  0  0  0999 V2000
    3.5827    1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603    1.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294    0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    3.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    2.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    2.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    4.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    4.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    3.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    3.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    4.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    4.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856    2.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -3.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -4.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -4.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    0.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 36  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5736605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAaIAAAAwAAAAAAAAAAABwAAAHgAQAAAADCzhmAYyBILABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O3/c1-14-9-10-16(12-15(14)2)20(24)23-19(13-18-8-5-11-26-18)21(25)22-17-6-3-4-7-17/h5,8-13,17H,3-4,6-7H2,1-2H3,(H,22,25)(H,23,24)/b19-13-

> <PUBCHEM_IUPAC_INCHIKEY>
IJJZXJPNQAYWML-UYRXBGFRSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
352.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NC3CCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NC3CCCC3)C

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  18  8
15  20  8
16  22  8
17  18  8
17  19  8
19  21  8
2  16  8
2  26  8
20  21  8
22  25  8
25  26  8

$$$$