56394528
  -OEChem-04182423522D

 54 55  0     0  0  0  0  0  0999 V2000
    5.4641    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    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
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    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
    8.0622    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
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  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 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 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 54  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
56394528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgQEAAAADQjF2ASywYMQQAiJAiVSUwCCAAAkChAoiB0IZMoIYDKglZGUIQhghgCoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-isopentylsulfanyl-3-nitro-benzoyl)piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]-1-piperazinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylpiperazin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[4-(isoamylthio)-3-nitro-benzoyl]piperazino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O4S/c1-4-18(23)20-8-10-21(11-9-20)19(24)15-5-6-17(16(13-15)22(25)26)27-12-7-14(2)3/h5-6,13-14H,4,7-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YLFAMXCWCSLSKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
393.17222752

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCN(CC1)C(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.17222752

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  20  8
15  21  8
20  23  8
21  27  8
22  23  8
22  27  8

$$$$