70574736
  -OEChem-04262410002D

 52 54  0     0  0  0  0  0  0999 V2000
    3.2867    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8075    5.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    4.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    6.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899    5.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    3.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056    7.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410    4.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057    3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9489    3.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    7.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    8.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    8.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9415    4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0755    5.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9415    3.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    6.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    5.8644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939    3.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    5.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    7.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    5.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    2.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385    3.7791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    8.9468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    8.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9415    5.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    5.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5385    5.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655    4.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215    3.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9415    3.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5615    3.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445    4.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 44  1  0  0  0  0
  2 26  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 12 20  2  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 23  1  0  0  0  0
 15 34  1  0  0  0  0
 16 24  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70574736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAICAAADByhngIyxpIIAgCiAyRiRACSBCAhIgAYmCA2bJgINuLC0dOE9AhkyBHI2AewwMAOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,5-diphenyl-1-pyrazolyl)phenol;2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol

> <PUBCHEM_IUPAC_NAME>
4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N2O.C3H8O/c24-19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16;1-3(2)4/h1-15,24H;3-4H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VUIQPDMICLMIMJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
372.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)O.C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)O.C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
58.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.183778013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  19  8
12  20  8
13  17  8
14  18  8
15  23  8
16  24  8
17  21  8
18  21  8
19  22  8
20  22  8
23  25  8
24  25  8
3  4  8
3  5  8
4  6  8
5  7  8
6  7  8
8  11  8
8  12  8
9  13  8
9  14  8

$$$$