846974
  -OEChem-05092402582D

 43 45  0     0  0  0  0  0  0999 V2000
    3.1235   -0.6547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -1.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470   -3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -2.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -2.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -3.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -3.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -4.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -4.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -4.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -4.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -0.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3253    2.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    4.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    4.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    3.3084    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 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 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  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 35  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 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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>
846974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAADBUAAAHgQAQAAADATB2AYyB8IABAKAAiBCAHBCCBAgIAAIiBgOCIgMJiKEsRqEMCAkwBGIqAeQwLAOgIABgAAcAAABAAMAADgAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PDKNEGZLXKSZPH-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>
COC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCCC3

> <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>
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

$$$$