4794051
  -OEChem-05191309512D

 58 60  0     0  0  0  0  0  0999 V2000
    3.7320   -3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   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
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  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
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.2500    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
    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
    6.3301    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
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    6.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    7.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4794051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQAQAAADADF2ASyAYMAAAqIAiFSEHBCABAgCBAIiBgIAIgIYCKgERCQIAAghgCoiAcAgEAOEAACAAAEAAAgAAQAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(2,4-dimethylphenyl)sulfonyl-1-piperazinyl]-2-[[4-(methylthio)phenyl]methylthio]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(4-methylsulfanylphenyl)methylsulfanyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2,4-dimethylphenyl)sulfonylpiperazino]-2-[[4-(methylthio)benzyl]thio]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O3S3/c1-17-4-9-21(18(2)14-17)30(26,27)24-12-10-23(11-13-24)22(25)16-29-15-19-5-7-20(28-3)8-6-19/h4-9,14H,10-13,15-16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BZIQHZSFWPPHBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
464.126206

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
464.66432

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CSCC3=CC=C(C=C3)SC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CSCC3=CC=C(C=C3)SC)C

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.126206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  15  8
13  17  8
15  18  8
17  19  8
18  20  8
19  20  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$