44143698
  -OEChem-05082411142D

 54 57  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
   11.0210    3.5676    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
    5.3884   -0.0796    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
    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
    9.4387    2.8631    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
    4.4374   -0.3886    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
    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
   10.0265    3.6721    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
    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
   11.6088    4.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    0.5952    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
    5.8492   -0.4945    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
    5.9534   -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
    9.6909    2.2967    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
    4.3084   -0.9951    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
    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
    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
   12.1104    4.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    4.8782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1072    4.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 16 36  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  1  0  0  0  0
 18 25  2  0  0  0  0
 18 38  1  0  0  0  0
 19 27  1  0  0  0  0
 19 39  1  0  0  0  0
 20 28  2  0  0  0  0
 20 40  1  0  0  0  0
 21 26  2  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHgQYQAAADCzB2AYyx4IABAKgAyRiQHDSDBAhIgAYiBg+bJgMJqLEsZuEMChkyBHI6AeQ0PMOIAQBAAAAAABACAIAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O4S/c1-29-19-10-6-16(7-11-19)23-15-22(17-4-3-5-20(14-17)30-2)25-26(23)18-8-12-21(13-9-18)31(24,27)28/h3-14,23H,15H2,1-2H3,(H2,24,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZZMKNPKZBXVRFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
437.14092740

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

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

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

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.14092740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  15  8
12  16  8
13  17  8
13  18  8
14  19  8
14  20  8
15  21  8
16  22  8
17  24  8
18  25  8
19  27  8
20  28  8
21  26  8
22  26  8
23  24  8
23  25  8
27  29  8
28  29  8
9  12  3

$$$$