132317837
  -OEChem-06192423302D

 37 38  0     1  0  0  0  0  0999 V2000
    5.3884   -2.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    3.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    1.4216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    1.7306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3884    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    1.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    3.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    2.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    2.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074    3.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    0.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    1.1752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -3.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -3.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084   -3.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    3.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  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  2  0  0  0  0
 10 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  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 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAHgQQAAAADIih2AKyAYLABAqIAiFSEHDCAAAgCBAIiBgABMgKICKgkRGHIAhm1AGYiIeQwOAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(4-methylsulfonylphenyl)tetrahydrofuran-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(4-methylsulfonylphenyl)-3-oxolanyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(4-methylsulfonylphenyl)oxolan-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(4-methylsulfonylphenyl)oxolan-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(4-mesylphenyl)tetrahydrofuran-3-yl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO4S/c1-3-13(16)15-14(8-9-19-10-14)11-4-6-12(7-5-11)20(2,17)18/h3-7H,1,8-10H2,2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
OQGDSTWVCCAMMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
295.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
295.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2(CCOC2)NC(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2(CCOC2)NC(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.08782920

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  8
10  13  8
12  15  8
13  16  8
14  15  8
14  16  8
7  6  3

$$$$
