25162560
  -OEChem-05052417162D

 53 55  0     0  0  0  0  0  0999 V2000
    4.5981   -5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.7500    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   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 N   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
    2.8660   -4.2500    0.0000 N   0  3  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
    8.0622    0.7500    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
    7.1962    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
    9.7942    2.7500    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
   10.6603    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    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
   12.3923    5.2500    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
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7723    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6 26  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 45  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 31  2  0  0  0  0
 28 49  1  0  0  0  0
 29 32  2  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
25162560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgYUQAAADA7B2CQywYPQQAKJAqVSU3DCABAlBwAoiBmIZsoIYDLB1/GUIQhglADIyYcYiICOEABAAAQAABAgAIAACAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(4-chloro-3-nitro-phenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(4-acetylphenyl)sulfonyl-1-piperazinyl]-N-(4-chloro-3-nitrophenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-<I>N</I>-(4-chloro-3-nitrophenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(4-chloro-3-nitrophenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-3-nitro-phenyl)-2-[4-(4-ethanoylphenyl)sulfonylpiperazin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(4-acetylphenyl)sulfonylpiperazino]-N-(4-chloro-3-nitro-phenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21ClN4O6S/c1-14(26)15-2-5-17(6-3-15)32(30,31)24-10-8-23(9-11-24)13-20(27)22-16-4-7-18(21)19(12-16)25(28)29/h2-7,12H,8-11,13H2,1H3,(H,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
JWRZTKFOKVLBDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
480.0870333

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21ClN4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
480.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.0870333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
20  22  8
21  23  8
22  24  8
23  24  8
25  27  8
25  28  8
27  29  8
28  31  8
29  32  8
31  32  8

$$$$