25227385
  -OEChem-04252408592D

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    3.1191   -1.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -3.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -1.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -0.2997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3511    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6112   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2075   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.1387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    0.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    1.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2254    0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -2.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -2.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662    0.1663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -2.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -3.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    3.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -4.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6224   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683   -0.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927   -0.4059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  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
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 16 34  1  0  0  0  0
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 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 38  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25227385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAGAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHwIIAAAADC7BmC4yxoIABACgAyRiQACSDAAhJwAYiAA+bpgMJqLFs5vEMChkyBHI6AeQ0OMOIAAQAAIAABBAACAABAAAIAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,5-bis(chloranyl)phenyl]-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17Cl2FN2O/c1-28-18-9-4-15(5-10-18)21-13-20(14-2-7-17(25)8-3-14)26-27(21)22-12-16(23)6-11-19(22)24/h2-12,21H,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XFUROAXTHFHMSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
414.0701967

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17Cl2FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
415.3

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

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

> <PUBCHEM_CACTVS_TPSA>
24.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.0701967

> <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  13  8
10  14  8
11  15  8
11  16  8
12  19  8
12  20  8
13  17  8
14  18  8
15  23  8
16  22  8
17  21  8
18  21  8
19  24  8
20  25  8
22  26  8
23  26  8
24  27  8
25  27  8
7  10  3

$$$$