24868164
  -OEChem-05102409032D

 34 37  0     1  0  0  0  0  0999 V2000
    2.9128    1.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    2.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    1.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    0.1946    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5159    1.2695    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6499    1.7695    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6499    2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.2695    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3819    1.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    2.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -2.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180   -3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    3.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.8895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    1.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    3.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -1.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -1.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980   -2.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -2.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -3.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280   -3.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24868164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWJEAAAwQAAAAAAWAEABAAAAHgQAQAAADFTl2AawAIIABAKAAiBCAHDCAAAgAAAIiAAIBIgKJCKAsRGHMAhkgACYqAeQkAIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-benzyl-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec-8-ene 4,4-dioxide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(phenylmethyl)-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec-8-ene 4,4-dioxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-10-oxa-4&lambda;<SUP>6</SUP>-thia-3-azatricyclo[5.2.1.0<SUP>1,5</SUP>]dec-8-ene 4,4-dioxide

> <PUBCHEM_IUPAC_NAME>
3-benzyl-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec-8-ene 4,4-dioxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(phenylmethyl)-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec-8-ene 4,4-dioxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-benzyl-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec-8-ene 4,4-dioxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO3S/c16-19(17)13-8-12-6-7-14(13,18-12)10-15(19)9-11-4-2-1-3-5-11/h1-7,12-13H,8-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
CQSBVXUZUXTEIS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
277.07726451

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
277.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C=CC3(C1S(=O)(=O)N(C3)CC4=CC=CC=C4)O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C=CC3(C1S(=O)(=O)N(C3)CC4=CC=CC=C4)O2

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.07726451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
6  9  3
7  8  3
10  8  3

$$$$