6033971
  -OEChem-05191307262D

 51 53  0     0  0  0  0  0  0999 V2000
    3.6180   -6.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    7.5194    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4071    7.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    7.0194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -7.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -7.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    6.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -5.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -5.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -4.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -6.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -2.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -2.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -3.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -8.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -8.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041   -1.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    4.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    4.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    5.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    5.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3 26  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  7 45  1  0  0  0  0
  8 24  1  0  0  0  0
  8 47  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 25 46  1  0  0  0  0
 27 30  1  0  0  0  0
 27 48  1  0  0  0  0
 28 31  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
6033971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAcAAAADAyhmAIyxILyRECpA61y0wCSCAAlIgA6iAE2bMoMJjLEtZuGOSjk3BHI6YeYyaCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-[3-(2-furyl)-1-methyl-propylidene]amino]-4-[(4-nitrobenzoyl)amino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-4-(2-furanyl)butan-2-ylideneamino]-4-[[(4-nitrophenyl)-oxomethyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrobenzoyl)amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-4-(furan-2-yl)butan-2-ylideneamino]-4-[(4-nitrophenyl)carbonylamino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-[3-(2-furyl)-1-methyl-propylidene]amino]-4-[(4-nitrobenzoyl)amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4O5/c1-15(4-13-20-3-2-14-31-20)24-25-22(28)17-5-9-18(10-6-17)23-21(27)16-7-11-19(12-8-16)26(29)30/h2-3,5-12,14H,4,13H2,1H3,(H,23,27)(H,25,28)/b24-15+

> <PUBCHEM_IUPAC_INCHIKEY>
VLKFBTLXYNNUML-BUVRLJJBSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
420.14337

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
420.418

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])CCC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\NC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])/CCC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.14337

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  25  8
12  14  8
14  18  8
16  19  8
16  20  8
17  21  8
17  22  8
18  25  8
19  21  8
20  22  8
23  27  8
23  28  8
27  30  8
28  31  8
29  30  8
29  31  8

$$$$