16194028
  -OEChem-04262408542D

 57 60  0     0  0  0  0  0  0999 V2000
    3.9595    4.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    4.2909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    4.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    5.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    5.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    6.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    6.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    7.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902    1.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569    2.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720    0.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4850    0.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    5.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    4.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    7.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    6.2873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    7.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 33  1  0  0  0  0
  3 57  1  0  0  0  0
  4 33  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 25  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 31  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16194028

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHgAICAAADAyhmAIyzoIABgCoAyXyWACSDAAlIgAaiAE2bNgMJjLEtZuGeSjkzBHI+YeYyDCOYAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-[(E)-(5-oxo-1-phenyl-3-propyl-pyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[(E)-(5-oxo-1-phenyl-3-propyl-4-pyrazolylidene)methyl]phenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[4-[(<I>E</I>)-(5-oxo-1-phenyl-3-propylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[[4-[(E)-(5-oxo-1-phenyl-3-propylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-[(E)-(5-oxidanylidene-1-phenyl-3-propyl-pyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-[(E)-(5-keto-1-phenyl-3-propyl-2-pyrazolin-4-ylidene)methyl]phenoxy]methyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24N2O4/c1-2-6-25-24(26(30)29(28-25)22-7-4-3-5-8-22)17-19-11-15-23(16-12-19)33-18-20-9-13-21(14-10-20)27(31)32/h3-5,7-17H,2,6,18H2,1H3,(H,31,32)/b24-17+

> <PUBCHEM_IUPAC_INCHIKEY>
JQFHVIXDOTUIRX-JJIBRWJFSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
440.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NN(C(=O)C1=CC2=CC=C(C=C2)OCC3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC\1=NN(C(=O)/C1=C/C2=CC=C(C=C2)OCC3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

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

$$$$