2827701
  -OEChem-05142412222D

 49 52  0     1  0  0  0  0  0999 V2000
    2.5352   -2.1240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    4.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    1.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -0.1375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4712    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078    4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812   -0.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376    0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    1.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    3.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    0.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6788    4.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -5.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -4.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382   -4.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4430    3.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1245    4.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5727    5.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
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 13 19  2  0  0  0  0
 13 33  1  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 15 22  2  0  0  0  0
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 16 23  1  0  0  0  0
 16 36  1  0  0  0  0
 17 24  2  0  0  0  0
 17 37  1  0  0  0  0
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 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 26  2  0  0  0  0
 22 26  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
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2827701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHwAIAAAADCzBmA4yxoIABACgAyRiQACSDAAhIgAYiAA+bJgMJqLEsZuEMChkyBHI6AeQ0OMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-fluorophenyl)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-fluorophenyl)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-fluorophenyl)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazole

> <PUBCHEM_IUPAC_NAME>
2-(3-fluorophenyl)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-fluorophenyl)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-fluorophenyl)-3,5-bis(4-methoxyphenyl)-2-pyrazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21FN2O2/c1-27-20-10-6-16(7-11-20)22-15-23(17-8-12-21(28-2)13-9-17)26(25-22)19-5-3-4-18(24)14-19/h3-14,23H,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MNUAPQRCXNXUTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
376.15870608

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2CC(=NN2C3=CC(=CC=C3)F)C4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2CC(=NN2C3=CC(=CC=C3)F)C4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.15870608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  14  8
10  15  8
11  16  8
11  17  8
12  18  8
13  19  8
14  21  8
15  22  8
16  23  8
17  24  8
18  20  8
19  20  8
21  26  8
22  26  8
23  25  8
24  25  8
6  9  3
9  12  8
9  13  8

$$$$