5367980
  -OEChem-05132417462D

 27 26  0     1  0  0  0  0  0999 V2000
    6.3301   -0.4400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -2.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -1.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5231    0.0000 H   0  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  END
> <PUBCHEM_COMPOUND_CID>
5367980

> <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>
[(Z)-(2-methyl-2-methylsulfinyl-propylidene)amino] N-methylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-methylcarbamic acid [(Z)-(2-methyl-2-methylsulfinylpropylidene)amino] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-(2-methyl-2-methylsulfinylpropylidene)amino] <I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
[(Z)-(2-methyl-2-methylsulfinylpropylidene)amino] N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-(2-methyl-2-methylsulfinyl-propylidene)amino] N-methylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methylcarbamic acid [(Z)-(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-

> <PUBCHEM_IUPAC_INCHIKEY>
BXPMAGSOWXBZHS-UITAMQMPSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
206.07251349

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
206.27

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(/C=N\OC(=O)NC)S(=O)C

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.07251349

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  3

$$$$