11256720
  -OEChem-04192417422D

 44 47  0     0  0  0  0  0  0999 V2000
    6.3981    1.8272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    0.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408   -3.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -1.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -1.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012   -1.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -1.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -2.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -3.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -3.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -3.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    3.6372    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 15  1  0  0  0  0
  1 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  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 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 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11256720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHAQQAAAADAjBXgQ8wfPIEAqgAzRnRHDCgCAxGjAI2LwodJgIYOLgkZGUIAhgkADoyAcQgIAOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(benzenesulfonyl)-8-piperazin-1-yl-quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
3-(benzenesulfonyl)-8-(1-piperazinyl)quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(benzenesulfonyl)-8-piperazin-1-ylquinoline

> <PUBCHEM_IUPAC_NAME>
3-(benzenesulfonyl)-8-piperazin-1-ylquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(phenylsulfonyl)-8-piperazin-1-yl-quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-besyl-8-piperazino-quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
JJZFWROHYSMCMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
353.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C2=CC=CC3=CC(=CN=C32)S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C2=CC=CC3=CC(=CN=C32)S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.11979803

> <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>
11  12  8
11  14  8
12  13  8
13  16  8
13  17  8
14  18  8
15  16  8
15  19  8
17  18  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  12  8
6  19  8

$$$$