18785278
  -OEChem-05062412382D

 52 50  0     0  0  0  0  0  0999 V2000
    1.4030    0.9030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    7.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    7.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    7.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    6.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    5.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    5.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    1.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    5.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    6.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 45  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 46  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  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
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18785278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQUAAAADADBQASCCALQAAgoABAhGAAAAAAAABAAAIAoAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C7H14N2O2S/c2*1-7(2,12-4)5-9-11-6(10)8-3/h2*5H,1-4H3,(H,8,10)/b2*9-5+

> <PUBCHEM_IUPAC_INCHIKEY>
FKFPUWGXHWQSKG-UAIRNENDSA-N

> <PUBCHEM_EXACT_MASS>
380.15519773

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(SC)(/C=N/OC(=O)NC)C.CC(SC)(/C=N/OC(=O)NC)C

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.15519773

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$