55845339
  -OEChem-04252411442D

 59 61  0     0  0  0  0  0  0999 V2000
    5.4641    3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 19  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 25  1  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 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 29  2  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 28  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 33  1  0  0  0  0
 30 33  2  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
55845339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQEAAAADQzF2AyywYMQQAiJAqVSUwCCAAAkChAoiB0IZMoIIDKglZGEIQhghgCoyYcciMCOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-difluorophenyl)-[1-(4-isopentylsulfanyl-3-nitro-benzoyl)-4-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2,5-difluorophenyl)-[1-[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]-4-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-difluorophenyl)-[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(2,5-difluorophenyl)-[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(fluoranyl)phenyl]-[1-[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylpiperidin-4-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,5-difluorophenyl)-[1-[4-(isoamylthio)-3-nitro-benzoyl]-4-piperidyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26F2N2O4S/c1-15(2)9-12-33-22-6-3-17(13-21(22)28(31)32)24(30)27-10-7-16(8-11-27)23(29)19-14-18(25)4-5-20(19)26/h3-6,13-16H,7-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BAQIYNTWPKHTCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
476.15813481

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26F2N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
476.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C(=O)C3=C(C=CC(=C3)F)F)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C(=O)C3=C(C=CC(=C3)F)F)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.15813481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
17  19  8
17  20  8
18  21  8
18  22  8
19  30  8
20  29  8
21  25  8
22  28  8
25  26  8
26  28  8
29  33  8
30  33  8

$$$$