2950007
  -OEChem-04192403242D

 50 53  0     1  0  0  0  0  0999 V2000
    7.3564   -3.3802    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -3.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564   -3.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    0.6198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    1.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -4.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474    1.2076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8564    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8564    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963    0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442    2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0374    3.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387    2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    4.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0265    3.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    2.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    2.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    2.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.4945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -0.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594   -0.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414    1.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    3.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6909    2.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594   -2.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    5.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6431    3.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842    5.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933   -4.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194   -4.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.1799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
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 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
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 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
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 21 27  2  0  0  0  0
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 22 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2950007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHgQYQAAADCzB2AYyx4IABAKgAyRiQHDSDBAhIgAYiBg+bJgMJqLEsZuEMChkyBHI6AeQ0OMOIAQAAAAAAABACAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O3S/c1-28-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)24-25(22)18-9-13-20(14-10-18)29(23,26)27/h2-14,22H,15H2,1H3,(H2,23,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QBNZBMVRFYREHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
407.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  14  8
11  15  8
12  16  8
12  17  8
13  20  8
13  21  8
14  18  8
15  19  8
16  23  8
17  24  8
18  25  8
19  25  8
20  26  8
21  27  8
22  23  8
22  24  8
26  28  8
27  28  8
8  30  3

$$$$