60599848
  -OEChem-04252409502D

 52 54  0     0  0  0  0  0  0999 V2000
    3.7320    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    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
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    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
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -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
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    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
    8.0622   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.0600    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  8  1  0  0  0  0
  4 18  2  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
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  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
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 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
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 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
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 16 39  1  0  0  0  0
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 17 20  1  0  0  0  0
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 19 22  2  0  0  0  0
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 21 23  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
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 24 44  1  0  0  0  0
 25 47  1  0  0  0  0
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 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60599848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB3gQ+wZLIEAKoAzV3VHDCgDAxAiAI2Dk4ZJgIIPLAkZGEIAxglADIyAcciICOCAAAQCAEAAAQAACAQAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-methyl-3-(m-tolylsulfamoyl)phenyl]-3-(2-pyridyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(2-pyridinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-pyridin-2-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-pyridin-2-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-pyridin-2-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-methyl-3-(m-tolylsulfamoyl)phenyl]-3-(2-pyridyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O3S/c1-16-6-5-8-20(14-16)25-29(27,28)21-15-19(10-9-17(21)2)24-22(26)12-11-18-7-3-4-13-23-18/h3-10,13-15,25H,11-12H2,1-2H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
QAERFMKSNCMYAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
409.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NS(=O)(=O)C2=C(C=CC(=C2)NC(=O)CCC3=CC=CC=N3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)NS(=O)(=O)C2=C(C=CC(=C2)NC(=O)CCC3=CC=CC=N3)C

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
11  13  8
12  13  8
15  19  8
15  21  8
19  22  8
20  26  8
21  23  8
22  24  8
23  24  8
26  27  8
27  29  8
28  29  8
7  20  8
7  28  8
8  10  8
8  9  8
9  12  8

$$$$