60465839
  -OEChem-04262407262D

 55 56  0     1  0  0  0  0  0999 V2000
    3.0000   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    6.2869    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
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  6 20  1  0  0  0  0
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  7  9  1  0  0  0  0
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  7 28  1  0  0  0  0
  8 12  2  0  0  0  0
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  9 30  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60465839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQQAAADQjB2AQywYLAAAKIAiVSUHDCABAhAgAIiBiIZIgIYCLAkbGUIAhglADIyAcQgMAOkAAAQAASAAAgAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,3-dimethylphenyl)-2-[methyl-(4-sec-butylphenyl)sulfonyl-amino]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-butan-2-ylphenyl)sulfonyl-methylamino]-N-(2,3-dimethylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-butan-2-ylphenyl)sulfonyl-methylamino]-<I>N</I>-(2,3-dimethylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(4-butan-2-ylphenyl)sulfonyl-methylamino]-N-(2,3-dimethylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-butan-2-ylphenyl)sulfonyl-methyl-amino]-N-(2,3-dimethylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,3-dimethylphenyl)-2-[methyl-(4-sec-butylphenyl)sulfonyl-amino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N2O3S/c1-6-15(2)18-10-12-19(13-11-18)27(25,26)23(5)14-21(24)22-20-9-7-8-16(3)17(20)4/h7-13,15H,6,14H2,1-5H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
VWZXTEMYWJMRND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
388.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)NC2=CC=CC(=C2C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)NC2=CC=CC(=C2C)C

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.18206393

> <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  14  8
10  15  8
12  14  8
13  15  8
20  21  8
20  23  8
21  22  8
22  24  8
23  26  8
24  26  8
7  11  3
8  12  8
8  13  8

$$$$