41300831
  -OEChem-04242415462D

 50 53  0     1  0  0  0  0  0999 V2000
    6.6132   -3.3802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2779    3.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132   -3.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -3.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    0.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    1.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -4.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    1.2076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1132    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6453   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6956    2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    3.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2833    3.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821    4.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8766    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    4.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    0.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    2.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    2.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    2.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2301    4.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641    4.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
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  3 27  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
41300831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHwQYQAAADCzB2A4yx4IABAKgAyRiQHDSDBAhIgAYiBg+bJgMJqLEsZuEMChkyBHI6AeQwPAOAAQBAAAAAAAACAIAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(3<I>S</I>)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20FN3O3S/c1-29-19-4-2-3-16(13-19)21-14-22(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)30(24,27)28/h2-13,22H,14H2,1H3,(H2,24,27,28)/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BZYXJZKGWVLCAU-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
425.12094084

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2=NN([C@@H](C2)C3=CC=C(C=C3)F)C4=CC=C(C=C4)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.12094084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  15  8
12  16  8
13  17  8
13  18  8
14  19  8
14  20  8
15  22  8
16  23  8
17  24  8
18  25  8
19  27  8
20  28  8
21  24  8
21  25  8
22  26  8
23  26  8
27  29  8
28  29  8
9  12  6

$$$$