772123
  -OEChem-04252421182D

 43 45  0     0  0  0  0  0  0999 V2000
    3.0000   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2500    0.0000 N   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
    3.8660   -2.7500    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
    3.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -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
    2.1340    0.2500    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
    3.0000    1.7500    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
    4.7600   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.2500    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
    1.9219   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985   -4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    4.2500    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 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
772123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAADBUAAAHgQAQAAADATh2AYyB8IABAKAAiBCAHBCCBAgIAAIiBgOCIgMJiKEsRqGOCCkwBGIqAeQwLAOgIABgAAcAAABAAMAADgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4-ethoxy-1-naphthyl)sulfonyl]piperidine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-ethoxy-1-naphthalenyl)sulfonyl]piperidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-ethoxynaphthalen-1-yl)sulfonylpiperidine

> <PUBCHEM_IUPAC_NAME>
1-(4-ethoxynaphthalen-1-yl)sulfonylpiperidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-ethoxynaphthalen-1-yl)sulfonylpiperidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(4-ethoxy-1-naphthyl)sulfonyl]piperidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO3S/c1-2-21-16-10-11-17(15-9-5-4-8-14(15)16)22(19,20)18-12-6-3-7-13-18/h4-5,8-11H,2-3,6-7,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XQQSBPQOCBCEJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
319.12421471

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.12421471

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
12  14  8
12  17  8
13  16  8
14  15  8
14  18  8
15  16  8
17  19  8
18  20  8
19  20  8

$$$$