60430077
  -OEChem-05052407042D

 49 50  0     1  0  0  0  0  0999 V2000
    2.0933    5.3080    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.3080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    4.1865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.1920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -5.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -0.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -0.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -0.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228    0.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4268    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    2.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -4.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -4.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    2.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -5.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -5.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -5.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60430077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgEAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgRQQAABLSjB2AQyAYLAAAqMAiFSEHDDAJAgCBRIiJmIBKgIYDKgkRGUIAhglgCoihcYgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(5-bromo-2-thienyl)methyl]-4-methyl-2-(p-tolylsulfonylamino)pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(5-bromo-2-thiophenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(5-bromothiophen-2-yl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_NAME>
N-[(5-bromothiophen-2-yl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(5-bromanylthiophen-2-yl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(5-bromo-2-thienyl)methyl]-4-methyl-2-(tosylamino)valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23BrN2O3S2/c1-12(2)10-16(18(22)20-11-14-6-9-17(19)25-14)21-26(23,24)15-7-4-13(3)5-8-15/h4-9,12,16,21H,10-11H2,1-3H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FUUJADVBLPKUKK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
458.03335

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23BrN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
459.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)NCC2=CC=C(S2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)NCC2=CC=C(S2)Br

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.03335

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  17  8
15  18  8
17  20  8
18  21  8
19  23  8
20  22  8
21  22  8
23  25  8
25  26  8
3  19  8
3  26  8
10  9  3

$$$$