1151816
 OpenBabel05082101102D

 55 57  0  0  0  0  0  0  0  0999 V2000
    8.1906    0.3043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    1.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906   -1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906    0.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6906   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -0.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -1.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983    1.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    1.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -1.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    1.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -0.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806   -1.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3806    1.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0006   -1.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0006    1.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006    0.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6906   -1.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3106   -0.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6906    0.0583    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  6  1  0  0  0  0
  1 19  1  0  0  0  0
  4 25  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 25 26  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1151816

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
551

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAABgAAAAABAAAAHgQQQAAACCjB0AQywYPAAAKIACVSUHDCABAhAgAIiBgIZIgIYCLAkZGUIAhglADIyAcQgAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-cycloheptylpiperazin-1-yl)sulfonylphenyl]acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(4-cycloheptyl-1-piperazinyl)sulfonyl]phenyl]acetamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-cycloheptylpiperazin-1-yl)sulfonylphenyl]acetamide

>  <PUBCHEM_IUPAC_NAME>
N-[4-(4-cycloheptylpiperazin-1-yl)sulfonylphenyl]acetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-cycloheptylpiperazin-1-yl)sulfonylphenyl]ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-cycloheptylpiperazino)sulfonylphenyl]acetamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H29N3O3S/c1-16(23)20-17-8-10-19(11-9-17)26(24,25)22-14-12-21(13-15-22)18-6-4-2-3-5-7-18/h8-11,18H,2-7,12-15H2,1H3,(H,20,23)

>  <PUBCHEM_IUPAC_INCHIKEY>
IVPOQXWRUMMORK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
379.192963

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H29N3O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
379.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3CCCCCC3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3CCCCCC3

>  <PUBCHEM_CACTVS_TPSA>
78.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.192963

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$
