16194379
  -OEChem-04192423422D

 55 59  0     1  0  0  0  0  0999 V2000
    7.3988   -3.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280    2.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    2.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -2.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051   -2.8705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1887   -2.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -1.2568    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6588   -1.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6588   -2.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7078   -2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6051   -1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206   -0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807    1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8942   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5585    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2049    0.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5370    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881    3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -1.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7977   -3.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6744    0.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -0.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -3.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052    0.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6412    0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3083   -0.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -3.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    1.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8116    0.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    2.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7373    3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716    2.7916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    2.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489    3.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030    4.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274    4.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  1  0  0  0  0
  2 32  1  0  0  0  0
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  4 33  1  0  0  0  0
  4 55  1  0  0  0  0
  5 33  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
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 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
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 19 39  1  0  0  0  0
 20 27  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
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 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 34  1  0  0  0  0
 32 49  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16194379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAWAAAB1AAAHgAYCAAADCzhngYyzpNjBgCqAyXyWACSDAAnIgAYuSGu7NgNZrLG9duW/SvkzhHL+Ye82fOeKAABAAAAQABQAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(3-ethoxy-4-hydroxy-phenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(3-ethoxy-4-oxidanyl-phenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(3-ethoxy-4-hydroxy-phenyl)-6-keto-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21N3O5/c1-2-34-20-14-17(10-13-19(20)30)24-21-22(15-6-4-3-5-7-15)27-28-23(21)25(31)29(24)18-11-8-16(9-12-18)26(32)33/h3-14,24,30H,2H2,1H3,(H,27,28)(H,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
TVOLFSJLDHOTOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
455.14812078

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
455.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2C4=CC=C(C=C4)C(=O)O)NN=C3C5=CC=CC=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)C2C3=C(C(=O)N2C4=CC=C(C=C4)C(=O)O)NN=C3C5=CC=CC=C5)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.14812078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  11  8
10  14  8
12  16  8
12  17  8
15  19  8
15  20  8
16  21  8
17  22  8
18  24  8
18  25  8
19  26  8
20  27  8
21  23  8
22  23  8
24  29  8
25  30  8
26  28  8
27  28  8
29  31  8
30  31  8
7  11  8
7  8  8
8  14  8
9  12  3

$$$$