4068931
  -OEChem-04262402102D

 39 41  0     0  0  0  0  0  0999 V2000
    4.4964    1.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    1.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -0.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    2.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434    4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343    0.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    3.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834    1.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461   -1.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    4.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423    3.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901    4.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -4.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -4.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  3  0  0  0
  7 17  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
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 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 21  2  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 32  1  0  0  0  0
 22 35  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4068931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAYCAAADAyBmAIyxoJiBgCIAiVSUACCDAAhIgAaqAEG7MgNJirG8ZuEcCtkxBHL+YeQwDAOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2-hydroxy-3-methoxy-phenyl)methylene]-5-methylene-2-phenyl-pyrazolidin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylene-2-phenyl-3-pyrazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one

> <PUBCHEM_IUPAC_NAME>
4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(3-methoxy-2-oxidanyl-phenyl)methylidene]-5-methylidene-2-phenyl-pyrazolidin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-hydroxy-3-methoxy-benzylidene)-5-methylene-2-phenyl-pyrazolidin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O3/c1-12-15(11-13-7-6-10-16(23-2)17(13)21)18(22)20(19-12)14-8-4-3-5-9-14/h3-11,19,21H,1H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FDMVDCYVQFCYJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
308.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
308.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1O)C=C2C(=C)NN(C2=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1O)C=C2C(=C)NN(C2=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  15  8
12  16  8
13  19  8
14  20  8
15  18  8
16  21  8
18  21  8
19  22  8
20  22  8
4  5  8
4  8  8
5  7  8
6  10  1
6  7  8
6  8  8
9  13  8
9  14  8

$$$$