2086
  -OEChem-04242410052D

 26 25  0     0  0  0  0  0  0999 V2000
    2.8660   -0.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  3  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQUAAAADADBQASCCALQAAgoABAhGAAAAAAAABAAAIAoAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-methylcarbamic acid [[2-methyl-2-(methylthio)propylidene]amino] ester

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methylcarbamic acid [[2-methyl-2-(methylthio)propylidene]amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)

> <PUBCHEM_IUPAC_INCHIKEY>
QGLZXHRNAYXIBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
190.07759887

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
190.27

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C=NOC(=O)NC)SC

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.07759887

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  9  1

$$$$