156285911
  -OEChem-06202408572D

 43 45  0     0  0  0  0  0  0999 V2000
    3.8660    5.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.7500    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    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    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
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2500    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
    3.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  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 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156285911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgYAQAAADAPB2kQ8gZMIEAKoAjF3VHDCgDAxAiAI2Dg4ZJhIYGLAkZHUIAhghgDIyAcQgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-[4-[4-(4-pyridyl)phenyl]sulfonylpiperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-[4-(4-pyridin-4-ylphenyl)sulfonyl-1-piperazinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-[4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-[4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-[4-(4-pyridin-4-ylphenyl)sulfonylpiperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-[4-[4-(4-pyridyl)phenyl]sulfonylpiperazino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18ClN3O3S/c18-13-17(22)20-9-11-21(12-10-20)25(23,24)16-3-1-14(2-4-16)15-5-7-19-8-6-15/h1-8H,9-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
WDIWPFBUNOJMFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
379.0757403

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C(=O)CCl)S(=O)(=O)C2=CC=C(C=C2)C3=CC=NC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C(=O)CCl)S(=O)(=O)C2=CC=C(C=C2)C3=CC=NC=C3

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.0757403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

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

$$$$
