60159790
  -OEChem-04182414352D

 51 53  0     1  0  0  0  0  0999 V2000
    7.1962   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    3.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608    1.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    3.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978    3.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 17 23  1  0  0  0  0
 17 38  1  0  0  0  0
 18 24  2  0  0  0  0
 18 39  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  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
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQBgAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHwQAQAAADATF2A6yB4IABAqEAiBCAHDDCJAgKBBIiBgOjIgNJiKksRuEMCpkwBGqqAeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(2-thienylmethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-<I>N</I>-(thiophen-2-ylmethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoranyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-fluoro-N-homoveratryl-N-(2-thenyl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22FNO4S2/c1-26-20-10-5-16(14-21(20)27-2)11-12-23(15-18-4-3-13-28-18)29(24,25)19-8-6-17(22)7-9-19/h3-10,13-14H,11-12,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZUDYEOGHPFKNEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
435.09742869

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22FNO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCN(CC2=CC=CS2)S(=O)(=O)C3=CC=C(C=C3)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCN(CC2=CC=CS2)S(=O)(=O)C3=CC=C(C=C3)F)OC

> <PUBCHEM_CACTVS_TPSA>
92.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.09742869

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  15  8
12  16  8
13  17  8
13  18  8
14  19  8
15  20  8
16  21  8
17  23  8
18  24  8
19  25  8
2  14  8
2  26  8
20  22  8
21  22  8
23  27  8
24  27  8
25  26  8

$$$$