49835977
  -OEChem-04242415082D

 46 47  0     1  0  0  0  0  0999 V2000
    7.8195    4.5580    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    3.4365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.4789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  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 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
 10  7  1  1  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  6  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49835977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgEAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgRQQAABLSjB2AQyAYLAAAqMAiFSEHDDAZAgCBRIiJmIBKgIYDKgkRGUIAhglgCoihcYgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21BrN2O3S2/c1-3-12(2)16(17(21)19-11-13-7-5-4-6-8-13)20-25(22,23)15-10-9-14(18)24-15/h4-10,12,16,20H,3,11H2,1-2H3,(H,19,21)/t12-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BKBPEVAGVHNNPS-LRDDRELGSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
444.01770

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21BrN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
445.4

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

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

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.01770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
16  18  8
17  20  8
17  21  8
18  19  8
19  22  8
20  23  8
21  24  8
23  25  8
24  25  8
3  16  8
3  22  8
10  7  5
9  12  6

$$$$