32778593
  -OEChem-05052410002D

 47 49  0     1  0  0  0  0  0999 V2000
    2.0933    4.8080    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.8080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    3.6865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -2.8080    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -1.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -1.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -1.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -1.2829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    2.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    2.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    1.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -0.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    1.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -4.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -4.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -5.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  1  0  0  0  0
  7 12  2  0  0  0  0
 10  8  1  6  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 39  1  0  0  0  0
 20 27  2  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32778593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBgEAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHwRQQAABLCjB2AwwAYLAAAqMAiFSEHDDAJAgCBRIiJmIBKgIYDKgkRGUIAhglgCoihcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(5-bromo-2-thienyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-propanamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(5-bromanylthiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(5-bromo-2-thienyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18BrFN2O3S2/c21-19-11-10-15(28-19)13-23-20(25)17(12-14-6-2-1-3-7-14)24-29(26,27)18-9-5-4-8-16(18)22/h1-11,17,24H,12-13H2,(H,23,25)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRMPMZLREUTHMR-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
495.99263

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18BrFN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
497.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)NCC2=CC=C(S2)Br)NS(=O)(=O)C3=CC=CC=C3F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)NCC2=CC=C(S2)Br)NS(=O)(=O)C3=CC=CC=C3F

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.99263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  16  8
13  17  8
14  18  8
14  19  8
16  21  8
17  22  8
18  24  8
19  25  8
20  27  8
21  23  8
22  23  8
24  26  8
25  26  8
27  28  8
28  29  8
3  20  8
3  29  8
10  8  6

$$$$