56187248
  -OEChem-04192416192D

 52 54  0     0  0  0  0  0  0999 V2000
    4.5981   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    4.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    2.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    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
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    5.2500    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 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  5 17  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
56187248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
858

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQEQAAADAjF2ASywYMQQAqJAiVSU3DCABAkChAoiB0IZMoIYDKglZGUIQhghgCoyYcYiACOEAAAAAAAAQAgAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-ethylsulfonylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-ethylsulfonylphenyl)-[4-(2-nitrophenyl)sulfonyl-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-ethylsulfonylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-ethylsulfonylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-ethylsulfonylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-esylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O7S2/c1-2-30(26,27)16-9-7-15(8-10-16)19(23)20-11-13-21(14-12-20)31(28,29)18-6-4-3-5-17(18)22(24)25/h3-10H,2,11-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DCMOHGSYRPIJEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
467.08209236

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.08209236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
18  20  8
18  21  8
19  22  8
19  23  8
20  27  8
21  28  8
22  25  8
23  26  8
24  25  8
24  26  8
27  30  8
28  30  8

$$$$