57666952
  -OEChem-04252406012D

 48 50  0     0  0  0  0  0  0999 V2000
    4.5981    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 O   0  5  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
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.5000    0.0000 N   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
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    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
    6.3301   -0.5000    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
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    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
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    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
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 16  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 29  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  2  0  0  0  0
 23 44  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 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
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
57666952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQEAAAADQjB2ASywYMQQAqZBiVSU3DiAAAkChAoiB0IZMoIoDKglZGEIQhghgCIyY8ciMCO0AAAQAAAAQCgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-(4-methylsulfonyl-3-nitro-benzoyl)-4-piperidyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-[(4-methylsulfonyl-3-nitrophenyl)-oxomethyl]-4-piperidinyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[1-(4-methylsulfonyl-3-nitro-phenyl)carbonylpiperidin-4-yl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(4-mesyl-3-nitro-benzoyl)-4-piperidyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O5S/c1-29(27,28)19-7-6-17(12-18(19)23(25)26)20(24)22-10-8-16(9-11-22)15-4-2-14(13-21)3-5-15/h2-7,12,16H,8-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PWKYEBQUTHVKJH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
413.10454189

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=C(C=C(C=C1)C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=C(C=C(C=C1)C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.10454189

> <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>
15  17  8
15  18  8
17  20  8
18  21  8
19  22  8
19  23  8
20  24  8
21  24  8
22  26  8
23  27  8
25  26  8
25  27  8

$$$$