60482018
  -OEChem-04262413242D

 52 54  0     0  0  0  0  0  0999 V2000
    3.0000   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60482018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADAjB2AQywYPAAAKIAiVSUHDCABAhAgAIiJiIZIgIYCLAkbGUIAhglgDIyAcQgIAOiAAAQAAQAAAQAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dimethylanilino)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(benzenesulfonyl)-1-piperazinyl]-2-(3,4-dimethylanilino)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dimethylanilino)ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(3,4-dimethylanilino)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3,4-dimethylphenyl)amino]-1-[4-(phenylsulfonyl)piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-besylpiperazino)-2-(3,4-dimethylanilino)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O3S/c1-16-8-9-18(14-17(16)2)21-15-20(24)22-10-12-23(13-11-22)27(25,26)19-6-4-3-5-7-19/h3-9,14,21H,10-13,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZPTMMGBJWWDNLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
387.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

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

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

> <PUBCHEM_CACTVS_TPSA>
78.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.16166284

> <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>
13  15  8
13  16  8
15  18  8
16  19  8
17  20  8
17  23  8
18  21  8
19  21  8
20  22  8
22  24  8
23  25  8
24  25  8

$$$$