19770733
  -OEChem-04272401082D

 34 32  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
    4.8671    1.9030    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
    4.8671    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.8059    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
    6.5991    1.9030    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
    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
    3.1350    1.9030    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
    5.7331    1.4030    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
    3.1350    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.8059    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
    3.1350    2.5230    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    2.5230    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
    3.4450    6.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    5.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  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
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  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
M  END
> <PUBCHEM_COMPOUND_CID>
19770733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
211

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQUCAAADADBwASCCALQAggoABCxGAAAAAAAABAAAIAoAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14N2O2S.C2H4O2/c1-7(2,12-4)5-9-11-6(10)8-3;1-2(3)4/h5H,1-4H3,(H,8,10);1H3,(H,3,4)/b9-5+;

> <PUBCHEM_IUPAC_INCHIKEY>
CJUIBGKJTNQILF-SZKNIZGXSA-N

> <PUBCHEM_EXACT_MASS>
250.09872823

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
250.32

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.09872823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

$$$$