16195554
  -OEChem-05112413242D

 54 58  0     0  0  0  0  0  0999 V2000
    6.4347    2.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4918   -0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978   -5.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -5.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.2919    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -1.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2919    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9227   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5408   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -2.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978   -2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638   -1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -4.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318   -5.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673    0.8685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    1.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -2.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -2.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -2.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574    0.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    3.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -3.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3288   -3.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    4.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -2.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.9119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978   -6.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 36  1  0  0  0  0
  3 54  1  0  0  0  0
  4 36  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  2  0  0  0  0
 18 40  1  0  0  0  0
 19 28  1  0  0  0  0
 19 41  1  0  0  0  0
 20 29  2  0  0  0  0
 20 42  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 36  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 31 50  1  0  0  0  0
 32 34  2  0  0  0  0
 32 51  1  0  0  0  0
 33 35  2  0  0  0  0
 33 52  1  0  0  0  0
 34 35  1  0  0  0  0
 34 53  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
16195554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
902

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASIAAAAwYMAAAAAAAAAB1AAAHgAECAAADAyBmAAwzIMQRkCJAqXSWwCCCAAlIgAoiAEGbMoMJjLEtZuGeSjkxBHI+YeY2fOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(3E)-3-[[5-(4-nitrophenyl)-2-furyl]methylene]-2-oxo-5-phenyl-pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3E)-3-[[5-(4-nitrophenyl)-2-furanyl]methylidene]-2-oxo-5-phenyl-1-pyrrolyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(3<I>E</I>)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(3E)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3E)-3-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-oxidanylidene-5-phenyl-pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(3E)-2-keto-3-[[5-(4-nitrophenyl)-2-furyl]methylene]-5-phenyl-2-pyrrolin-1-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H18N2O6/c31-27-21(16-24-14-15-26(36-24)19-6-12-23(13-7-19)30(34)35)17-25(18-4-2-1-3-5-18)29(27)22-10-8-20(9-11-22)28(32)33/h1-17H,(H,32,33)/b21-16+

> <PUBCHEM_IUPAC_INCHIKEY>
BBQRBOIMSKMFFO-LTGZKZEYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
478.11648630

> <PUBCHEM_MOLECULAR_FORMULA>
C28H18N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
478.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=CC3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)N2C5=CC=C(C=C5)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C/C(=C\C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-])/C(=O)N2C5=CC=C(C=C5)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.11648630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
1  16  8
1  21  8
13  17  8
13  18  8
14  19  8
14  20  8
16  22  8
17  23  8
18  24  8
19  28  8
20  29  8
21  26  8
22  26  8
23  25  8
24  25  8
27  31  8
27  32  8
28  30  8
29  30  8
31  33  8
32  34  8
33  35  8
34  35  8

$$$$