9578095
  -OEChem-04162402362D

 53 51  0     1  0  0  0  0  0999 V2000
    6.5991    1.9030    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    5.8059    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.3059    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    6.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.8059    0.0000 N   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
    5.2331    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.3059    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
    1.7690    7.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.3059    0.0000 C   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
    5.7331    6.3059    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
    7.4651    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.2830    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
    2.3059    7.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590    7.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    6.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    5.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    5.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.2830    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
    6.5991    7.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    5.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    6.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 15  2  0  0  0  0
  9 20  2  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 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 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
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9578095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQUAAAADADBQASCCALQAAooABAhGEBAAAAAABAAAIAoAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14N2O3S.C7H14N2O2S/c1-7(2,13(4)11)5-9-12-6(10)8-3;1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10);5H,1-4H3,(H,8,10)/b2*9-5+

> <PUBCHEM_IUPAC_INCHIKEY>
RTFRCMXJZBFHDJ-UAIRNENDSA-N

> <PUBCHEM_EXACT_MASS>
396.15011235

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

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

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

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.15011235

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  17  3

$$$$