71313072
  -OEChem-05112407142D

 27 26  0     1  0  0  0  0  0999 V2000
    8.5991    0.3100    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    1.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431   -1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700   -0.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1200    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.7269    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.3469    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  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 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  ISO  3  25   2  26   2  27   2
M  END
> <PUBCHEM_COMPOUND_CID>
71313072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
238

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQUAAAADADBQASCCALQAAooABAhGEBAAAAAABAAAIAoAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] N-(trideuteriomethyl)carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-(trideuteriomethyl)carbamic acid [(E)-(2-methyl-2-methylsulfinylpropylidene)amino] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-(2-methyl-2-methylsulfinylpropylidene)amino] <I>N</I>-(trideuteriomethyl)carbamate

> <PUBCHEM_IUPAC_NAME>
[(E)-(2-methyl-2-methylsulfinylpropylidene)amino] N-(trideuteriomethyl)carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] N-(trideuteriomethyl)carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(trideuteriomethyl)carbamic acid [(E)-(2-methyl-2-methylsulfinyl-propylidene)amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/i3D3

> <PUBCHEM_IUPAC_INCHIKEY>
BXPMAGSOWXBZHS-UYUKVFNDSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
209.09134372

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
209.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C=NOC(=O)NC)S(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])NC(=O)O/N=C/C(C)(C)S(=O)C

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.09134372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  3

$$$$