3560969
  -OEChem-06181303242D

 57 58  0     1  0  0  0  0  0999 V2000
    9.7942    3.7500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  3  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
    7.1962   -2.7500    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
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.2500    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
    8.9282    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    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
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    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
    3.7320   -5.7500    0.0000 C   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
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -1.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    6.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    6.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6 29  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 43  1  0  0  0  0
  9 26  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3560969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAgAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgA4AAAADQzjmAYyxoLiBACoAjVzUACSCAAhIgAaiAEm7JgNJqrM8ZuGOCrk3BHK6AewwBAOIEABAAAAQABAgAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3-iodo-5-methoxy-4-propoxy-phenyl)methyleneamino]-N'-(4-methoxyphenyl)-2-methyl-propanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

> <PUBCHEM_IUPAC_NAME>
N-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methylpropanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-iodanyl-5-methoxy-4-propoxy-phenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-methyl-propanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(3-iodo-5-methoxy-4-propoxy-benzylidene)amino]-N'-(4-methoxyphenyl)-2-methyl-malonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26IN3O5/c1-5-10-31-20-18(23)11-15(12-19(20)30-4)13-24-26-22(28)14(2)21(27)25-16-6-8-17(29-3)9-7-16/h6-9,11-14H,5,10H2,1-4H3,(H,25,27)(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJQMLQAEEBBVCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
539.091719

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26IN3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
539.36341

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=C(C=C(C=C1I)C=NNC(=O)C(C)C(=O)NC2=CC=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=C(C=C(C=C1I)C=NNC(=O)C(C)C(=O)NC2=CC=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.091719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  32  3
14  18  8
14  21  8
16  23  8
16  24  8
18  20  8
19  20  8
19  22  8
21  22  8
23  27  8
24  28  8
27  29  8
28  29  8
9  26  1

$$$$