132306316
  -OEChem-06192423272D

 39 40  0     0  0  0  0  0  0999 V2000
    3.3090    2.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    0.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.0907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -0.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -0.6017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -2.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -2.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -2.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7486   -0.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    0.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856    0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856    1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309    2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   -1.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685   -2.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1092   -1.5566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774   -0.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABAAAAAAAAAAAAAAAAAAYAAAAAsAAAAAAAAAAAAAAAAHgQQAAAADIjFwASAAAPAAAiIACFSEACAAAAAABAIAIAIAEAAQAIAgAAUAAAAFgCgAIEQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-thiomorpholinocyclopentyl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-thiomorpholin-4-ylcyclopentyl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-thiomorpholinocyclopentyl)methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N2OS/c1-2-12(16)14-11-13(5-3-4-6-13)15-7-9-17-10-8-15/h2H,1,3-11H2,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
WZBYUGHMLZJBCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
254.14528450

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
254.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1(CCCC1)N2CCSCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1(CCCC1)N2CCSCC2

> <PUBCHEM_CACTVS_TPSA>
57.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.14528450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

$$$$
