19057181
  -OEChem-05211306072D

 48 50  0     0  0  0  0  0  0999 V2000
   10.6394    0.4819    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -0.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    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
    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
    5.4641   -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
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    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
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    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
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    1.2445    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
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    1.4524    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
    5.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.5864    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
    6.0010   -1.5600    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
    6.8671    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8700    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
    4.0611    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    1.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    2.0188    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
    5.4641    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  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 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19057181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAgAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAwAAAADAzDmAYyBoLABECIAqVSUACCCAAkIgAIiIGODMgMZjKEtTuWOSjmxhGIqceYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-2-(5-iodo-2-furyl)-1-[(2-methoxyphenyl)methylcarbamoyl]vinyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-1-(5-iodo-2-furanyl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-1-(5-iodofuran-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-1-(5-iodanylfuran-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxidanylidene-prop-1-en-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-2-(5-iodo-2-furyl)-1-(o-anisylcarbamoyl)vinyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19IN2O4/c1-28-19-10-6-5-9-16(19)14-24-22(27)18(13-17-11-12-20(23)29-17)25-21(26)15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,27)(H,25,26)/b18-13-

> <PUBCHEM_IUPAC_INCHIKEY>
SQJCGJGSXPGMDL-AQTBWJFISA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
502.038955

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19IN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
502.30173

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1CNC(=O)C(=CC2=CC=C(O2)I)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1CNC(=O)/C(=C/C2=CC=C(O2)I)/NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.038955

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
14  17  8
15  17  8
18  21  8
18  22  8
20  23  8
21  24  8
22  25  8
23  26  8
24  28  8
25  28  8
26  29  8
3  20  8
3  29  8
9  10  8
9  11  8

$$$$