32940893
  -OEChem-04232416152D

 40 41  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
    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
    2.8660    0.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9420    0.0000 N   0  0  3  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
    4.5981    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4420    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
    3.7320    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4420    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
    7.2437    2.5353    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
    7.9128    3.2784    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   -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
    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
    4.8101    0.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.4420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.4420    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
    4.2690   -0.8680    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
    8.5294    3.2136    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
    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 19  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 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 24  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32940893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMQBgEAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHwRQQAABLADB2AwyAYLAAAqMAiFSEHDDAZAgCBRIiJiIBKgIYCKgkTGUIAhglgCoihcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5-bromo-2-thienyl)sulfonyl-ethyl-amino]-N-[(4-fluorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5-bromo-2-thiophenyl)sulfonyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-<I>N</I>-[(4-fluorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(5-bromanylthiophen-2-yl)sulfonyl-ethyl-amino]-N-[(4-fluorophenyl)methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5-bromo-2-thienyl)sulfonyl-ethyl-amino]-N-(4-fluorobenzyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16BrFN2O3S2/c1-2-19(24(21,22)15-8-7-13(16)23-15)10-14(20)18-9-11-3-5-12(17)6-4-11/h3-8H,2,9-10H2,1H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OYSKBSKCJKBYSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
433.97698

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16BrFN2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC(=O)NCC1=CC=C(C=C1)F)S(=O)(=O)C2=CC=C(S2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC(=O)NCC1=CC=C(C=C1)F)S(=O)(=O)C2=CC=C(S2)Br

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.97698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12  16  8
16  18  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
3  12  8
3  19  8

$$$$