9568700
  -OEChem-04242408192D

 27 26  0     1  0  0  0  0  0999 V2000
    8.0622    0.3100    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7269    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>
9568700

> <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-methylcarbamate

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methylcarbamic 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+

> <PUBCHEM_IUPAC_INCHIKEY>
BXPMAGSOWXBZHS-WEVVVXLNSA-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

$$$$