60421502
  -OEChem-04192418272D

 49 51  0     1  0  0  0  0  0999 V2000
    5.4641    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    4.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.3700    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  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 39  1  0  0  0  0
  8 25  2  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  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 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60421502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHwQQQAAADCjB2gw+wZLIEAKoAjV3VHDCgDAxAiAI2Lk4ZJgIIHLAlZGEIAhglgDIyAcYiICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-[1-(4-pyridyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(1-pyridin-4-ylethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-<I>N</I>-(1-pyridin-4-ylethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(1-pyridin-4-ylethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(1-pyridin-4-ylethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-[1-(4-pyridyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20FN3O3S/c1-15(17-10-12-23-13-11-17)24-21(26)14-16-2-6-19(7-3-16)25-29(27,28)20-8-4-18(22)5-9-20/h2-13,15,25H,14H2,1H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
PYDAGYPUEFBVCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
413.12094084

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=NC=C1)NC(=O)CC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=NC=C1)NC(=O)CC2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.12094084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  16  8
11  17  8
12  21  8
12  22  8
15  18  8
15  19  8
16  18  8
17  19  8
20  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
27  29  8
28  29  8
8  25  8
8  26  8
9  14  3

$$$$