55937260
  -OEChem-05122417292D

 46 47  0     1  0  0  0  0  0999 V2000
    7.8195    4.8080    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    3.6865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8080    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    1.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    2.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  2  0  0  0  0
 10  8  1  6  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55937260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBgEAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHwRQQAABLSjB0AwyAYNAAAqMACFSEHDDAJAgCBRIiJmIBKgIYDKgkRGUIAhglgCoihcQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(5-bromo-2-thienyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(5-bromo-2-thiophenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-<I>N</I>,3-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(5-bromanylthiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(5-bromo-2-thienyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20BrFN2O3S2/c1-11(2)16(17(22)21(3)10-12-8-9-15(18)25-12)20-26(23,24)14-7-5-4-6-13(14)19/h4-9,11,16,20H,10H2,1-3H3/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RKSABUMBDPJLNT-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
462.00828

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20BrFN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)N(C)CC1=CC=C(S1)Br)NS(=O)(=O)C2=CC=CC=C2F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)N(C)CC1=CC=C(S1)Br)NS(=O)(=O)C2=CC=CC=C2F

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.00828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
16  19  8
16  20  8
18  21  8
19  22  8
20  23  8
21  25  8
22  24  8
23  24  8
25  26  8
3  18  8
3  26  8
10  8  6

$$$$