60580161
  -OEChem-05102422492D

 52 53  0     1  0  0  0  0  0999 V2000
    2.0000    3.8807    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.8512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    4.8512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    2.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    2.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    0.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1753    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    4.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -0.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738   -0.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782    0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    0.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973   -0.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4443   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    0.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613    1.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    1.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553    3.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    2.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403    1.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    1.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    2.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    5.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -4.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -5.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632   -4.8512    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 16  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
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 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60580161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgEAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgRQQAABLSjF2ASyAYNAAAqMAiFSEHDDAJAgCBRIiJmIBKgIYDKgkRGUIAhglgCoihcYgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(5-bromo-3-thienyl)methyl]-N,4-dimethyl-2-(p-tolylsulfonylamino)pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(5-bromo-3-thiophenyl)methyl]-N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(5-bromothiophen-3-yl)methyl]-<I>N</I>,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_NAME>
N-[(5-bromothiophen-3-yl)methyl]-N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(5-bromanylthiophen-3-yl)methyl]-N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(5-bromo-3-thienyl)methyl]-N,4-dimethyl-2-(tosylamino)valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25BrN2O3S2/c1-13(2)9-17(19(23)22(4)11-15-10-18(20)26-12-15)21-27(24,25)16-7-5-14(3)6-8-16/h5-8,10,12-13,17,21H,9,11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HHNADPYDLNHNER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
472.04900

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25BrN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
473.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)N(C)CC2=CSC(=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)N(C)CC2=CSC(=C2)Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.04900

> <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>
16  19  8
16  20  8
18  24  8
18  25  8
19  21  8
20  22  8
21  23  8
22  23  8
24  26  8
3  25  8
3  26  8
9  10  3

$$$$