4147687
  -OEChem-05191302442D

 47 50  0     1  0  0  0  0  0999 V2000
    9.7360    2.1445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    3.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    0.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.7536    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8611    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1537    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    1.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    4.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -2.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947    1.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880    3.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058    0.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    3.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -4.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -3.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 22  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 11  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 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 13 33  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4147687

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHwAIAAAADCzBmA4yBoIABACoAyFyEACSCAAkIAAaiAE+DNgMJrKEtRuEMShkzhGIqYeYyOCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-fluorophenyl)-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-fluorophenyl)-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-fluorophenyl)-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-fluorophenyl)-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-phenyl-2-pyrazolin-1-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19FN2O2/c1-28-20-13-9-16(10-14-20)21-15-22(17-5-3-2-4-6-17)26(25-21)23(27)18-7-11-19(24)12-8-18/h2-14,22H,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GYMCXCBQKXCICX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
374.143056

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
374.407563

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NN(C(C2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.143056

> <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  15  8
10  16  8
12  17  8
13  18  8
14  23  8
14  24  8
15  20  8
16  21  8
17  19  8
18  19  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
6  9  3
9  12  8
9  13  8

$$$$