49835976
  -OEChem-05112403362D

 46 47  0     1  0  0  0  0  0999 V2000
    7.8195    5.0580    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    3.9365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.9420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    1.9288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    3.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
 11  8  1  1  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49835976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBgEAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHwRQQAABLSjB2AwyAYLAAAqMAiFSEHDDAZAgCBRIiJmIBKgIYDKgkRGUIAhglgCoihcYgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-[(5-bromo-2-thienyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methyl-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-[(5-bromo-2-thiophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-2-[(5-bromothiophen-2-yl)sulfonylamino]-<I>N</I>-[(4-fluorophenyl)methyl]-3-methylpentanamide

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-methylpentanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-[(5-bromo-2-thienyl)sulfonylamino]-N-(4-fluorobenzyl)-3-methyl-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20BrFN2O3S2/c1-3-11(2)16(21-26(23,24)15-9-8-14(18)25-15)17(22)20-10-12-4-6-13(19)7-5-12/h4-9,11,16,21H,3,10H2,1-2H3,(H,20,22)/t11-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YFHKXHUWAUHGFT-ZBEGNZNMSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
462.00828

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20BrFN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)NCC1=CC=C(C=C1)F)NS(=O)(=O)C2=CC=C(S2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)NCC1=CC=C(C=C1)F)NS(=O)(=O)C2=CC=C(S2)Br

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.00828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  13  6
17  19  8
18  21  8
18  22  8
19  20  8
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
3  17  8
3  23  8
11  8  5

$$$$