776924
  -OEChem-05092406322D

 46 48  0     0  0  0  0  0  0999 V2000
    3.1235   -1.1547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    2.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -2.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470   -3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -4.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -4.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    0.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    4.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -1.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -2.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -2.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -1.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -3.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -4.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -4.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -3.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -4.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -4.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -4.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -4.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    1.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    1.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    3.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    4.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    4.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    4.3453    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 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  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 24  1  0  0  0  0
  6 25  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 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  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 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
776924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAADBUAAAHgQAQAAADATh2AYyB8IABAKAAiBCAHBCCBAgIAAIiBgOCIgMJiKEsRqGOCCkwBGIqAeQwLAOgIABgAAcAAABAAMAADgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23NO3S/c1-2-22-17-11-12-18(16-10-6-5-9-15(16)17)23(20,21)19-13-7-3-4-8-14-19/h5-6,9-12H,2-4,7-8,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YPGOVAKRQUAHIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
333.13986477

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCCC3

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.13986477

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  13  8
12  14  8
13  15  8
13  18  8
14  17  8
15  16  8
15  19  8
16  17  8
18  20  8
19  21  8
20  21  8

$$$$