6095481
  -OEChem-05102422072D

 51 54  0     0  0  0  0  0  0999 V2000
    7.0740   -4.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251    4.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    0.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740    1.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740    1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341    0.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5772    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    0.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400   -2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7441    2.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -3.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3374    3.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5430   -0.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3226   -0.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096    1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683    1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886    1.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367   -0.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1179    0.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7199    0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770   -1.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -1.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4085    1.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -1.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770   -3.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -3.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -1.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.8213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0906    4.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3607    2.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109   -4.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 50  1  0  0  0  0
  2 28  1  0  0  0  0
  2 51  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  2  0  0  0  0
 16 39  1  0  0  0  0
 17 25  2  0  0  0  0
 17 40  1  0  0  0  0
 18 26  2  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 27  2  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 23 28  2  0  0  0  0
 23 46  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6095481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
730

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAAABQAAAHgAYCAAADAyBmAAyxoJiAgCIAqRSQACCBAAhIgAYqAAGbMgIJiLCkZOEcAhkwBHI2Yew0AIOIEAAAAAAAABAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene]-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1<I>H</I>-pyrazol-5-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_NAME>
4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1,5-bis(4-hydroxyphenyl)-4-propyl-3-pyrazolin-3-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,25,28-29H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UOSWGERPQQOSHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
386.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(N(NC1=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(N(NC1=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  15  8
11  16  8
13  19  8
13  20  8
15  21  8
16  22  8
19  23  8
20  24  8
21  27  8
22  27  8
23  28  8
24  28  8

$$$$