60500705
  -OEChem-05102422072D

 54 56  0     1  0  0  0  0  0999 V2000
    6.3301    4.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.4419    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  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 44  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  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
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60500705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQQQAAADCjB2AwywYPAAAKIAiVSUHDCABAhAgAIiBmIZIgIYCLAkbGUIAhglADIyAcQgAAOCAQAAAAAAAAQCAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-fluoro-4-methyl-phenyl)-2-[4-(4-sulfamoylphenyl)piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-fluoro-4-methylphenyl)-2-[4-(4-sulfamoylphenyl)-1-piperazinyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-fluoro-4-methylphenyl)-2-[4-(4-sulfamoylphenyl)piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
N-(3-fluoro-4-methylphenyl)-2-[4-(4-sulfamoylphenyl)piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-fluoranyl-4-methyl-phenyl)-2-[4-(4-sulfamoylphenyl)piperazin-1-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-fluoro-4-methyl-phenyl)-2-[4-(4-sulfamoylphenyl)piperazino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25FN4O3S/c1-14-3-4-16(13-19(14)21)23-20(26)15(2)24-9-11-25(12-10-24)17-5-7-18(8-6-17)29(22,27)28/h3-8,13,15H,9-12H2,1-2H3,(H,23,26)(H2,22,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IWMGDRQMLJOXHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
420.16314001

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25FN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)C(C)N2CCN(CC2)C3=CC=C(C=C3)S(=O)(=O)N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(=O)C(C)N2CCN(CC2)C3=CC=C(C=C3)S(=O)(=O)N)F

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.16314001

> <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>
14  16  3
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$