3241950
  -OEChem-05112400492D

 57 59  0     1  0  0  0  0  0999 V2000
    9.7942    1.4182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    0.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9182    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.2429    2.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429    3.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738    1.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216    3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8595    2.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1753    0.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9106   -0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3882    0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365    4.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5609    3.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6068    3.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -3.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -4.1188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  1  0  0  0  0
  5 31  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
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 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
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 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  2  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
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 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
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 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3241950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQYQAAADAzB3gYyx5LjBAKqAyVyUHDSDBAhIgAYuTS+bJgMZiLE8fuUtChk3BHI6AewwIAOAEAAQAAAAAAAgACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxy-anilino]-N-(3-ethylphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]-N-(3-ethylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[<I>N</I>-[(3,5-dimethyl-1<I>H</I>-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]-<I>N</I>-(3-ethylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]-N-(3-ethylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(4-methoxyphenyl)amino]-N-(3-ethylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxy-anilino]-N-(3-ethylphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N4O4S/c1-5-17-7-6-8-18(13-17)23-21(27)14-26(19-9-11-20(30-4)12-10-19)31(28,29)22-15(2)24-25-16(22)3/h6-13H,5,14H2,1-4H3,(H,23,27)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJHCJYYBQKUOHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
442.16747650

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=CC=C1)NC(=O)CN(C2=CC=C(C=C2)OC)S(=O)(=O)C3=C(NN=C3C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=CC=C1)NC(=O)CN(C2=CC=C(C=C2)OC)S(=O)(=O)C3=C(NN=C3C)C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.16747650

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  12  8
10  14  8
13  17  8
13  18  8
17  21  8
18  22  8
20  25  8
20  27  8
21  23  8
22  23  8
24  25  8
24  28  8
27  29  8
28  29  8
7  12  8
7  8  8
8  14  8

$$$$