7309208
  -OEChem-05132414422D

 57 59  0     0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -0.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    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
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046    1.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615   -0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -1.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  1  0  0  0  0
 19 25  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7309208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAAABwAAAHgAQAAAADAzhmAYyBILABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N2O3/c1-17-10-11-20(15-18(17)2)23(27)26-22(16-21-9-6-14-29-21)24(28)25-13-12-19-7-4-3-5-8-19/h6-7,9-11,14-16H,3-5,8,12-13H2,1-2H3,(H,25,28)(H,26,27)/b22-16-

> <PUBCHEM_IUPAC_INCHIKEY>
RTDMDWSMMDUQCA-JWGURIENSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
392.20999276

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=CCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCCC3=CCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.20999276

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  21  8
16  22  8
17  18  8
17  21  8
18  23  8
2  25  8
2  29  8
22  23  8
25  27  8
27  28  8
28  29  8

$$$$