60533913
  -OEChem-05062422182D

 52 53  0     1  0  0  0  0  0999 V2000
    3.0000   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -5.5000    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  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  2  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60533913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQQAAADSjB2AwywYNAAAKIAiVSUHDCABAhAgAIiJmIZIgIYDLAkZGUIAhglgDIyAcYgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-fluorophenyl)-N,4-dimethyl-2-(p-tolylsulfonylamino)pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-fluorophenyl)-N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-fluorophenyl)-<I>N</I>,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_NAME>
N-(4-fluorophenyl)-N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-fluorophenyl)-N,4-dimethyl-2-[(4-methylphenyl)sulfonylamino]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-fluorophenyl)-N,4-dimethyl-2-(tosylamino)valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25FN2O3S/c1-14(2)13-19(20(24)23(4)17-9-7-16(21)8-10-17)22-27(25,26)18-11-5-15(3)6-12-18/h5-12,14,19,22H,13H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
MGXRPBRBWXHAPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
392.15699200

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)N(C)C2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(CC(C)C)C(=O)N(C)C2=CC=C(C=C2)F

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.15699200

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  17  8
14  18  8
15  19  8
15  20  8
17  21  8
18  22  8
19  24  8
20  25  8
21  23  8
22  23  8
24  27  8
25  27  8
9  8  3

$$$$