60482164
  -OEChem-05132417402D

 54 55  0     1  0  0  0  0  0999 V2000
    5.4641    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -6.2500    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  5  1  0  0  0  0
  1 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 43  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 20  2  0  0  0  0
 11 24  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60482164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQQAAADCjB2AQywYLAAAKIAiVSUHDCABAhAgAIiJmIZIgIYCLAkbGUIAhglADIyAcQgIAOiAQAQAAQAAAQCACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethylanilino)-N-[4-(isopropylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethylanilino)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethylanilino)-<I>N</I>-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethylanilino)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3,4-dimethylphenyl)amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethylanilino)-N-[4-(isopropylsulfamoyl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O3S/c1-13(2)23-27(25,26)19-10-8-17(9-11-19)22-20(24)16(5)21-18-7-6-14(3)15(4)12-18/h6-13,16,21,23H,1-5H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KEIGLOWBAVNBKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
389.17731291

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(C)C)C

> <PUBCHEM_CACTVS_TPSA>
95.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.17731291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  16  8
10  17  8
11  20  8
11  24  8
13  21  8
13  22  8
16  21  8
17  22  8
19  20  8
19  23  8
23  25  8
24  25  8
9  18  3

$$$$