6020846
  -OEChem-04262416442D

 51 53  0     0  0  0  0  0  0999 V2000
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    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
    5.4641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    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
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    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
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    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
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    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
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    1.6567    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
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.9136    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
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.8326    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
    4.9272    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    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
    6.0010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046    2.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2615    0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  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 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6020846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzhmAYyBoLABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqce4yKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-2-(2-furyl)-1-[2-(2-methoxyphenyl)ethylcarbamoyl]vinyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-1-(2-furanyl)-3-[2-(2-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-2-(2-furyl)-1-[2-(2-methoxyphenyl)ethylcarbamoyl]vinyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O4/c1-28-21-12-6-5-8-17(21)13-14-24-23(27)20(16-19-11-7-15-29-19)25-22(26)18-9-3-2-4-10-18/h2-12,15-16H,13-14H2,1H3,(H,24,27)(H,25,26)/b20-16+

> <PUBCHEM_IUPAC_INCHIKEY>
CGWOJIGXPHSRQA-CAPFRKAQSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
390.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1CCNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1CCNC(=O)/C(=C\C2=CC=CO2)/NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.15795719

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  15  8
13  16  8
15  16  8
19  22  8
20  23  8
20  24  8
22  25  8
23  26  8
24  27  8
25  29  8
26  28  8
27  28  8
3  19  8
3  29  8
9  10  8
9  11  8

$$$$