9578093
  -OEChem-04232402562D

 81 78  0     1  0  0  0  0  0999 V2000
    6.5991    1.9030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.8429    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030   10.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    2.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    1.0369    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
    6.5991    7.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8429    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
    4.8671   11.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.2458    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    6.3429    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
    4.0010   11.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.7458    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
    7.4651    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    7.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    5.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   12.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   10.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.7458    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
    0.5369   11.2458    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
    2.2690    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.2458    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
    7.7751    1.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    2.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    7.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    7.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    6.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    5.1668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    4.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    5.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    5.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751    6.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   12.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   12.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   11.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   10.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    9.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059   10.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   12.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   11.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.7089    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
    1.4030    5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   12.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   10.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   10.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   11.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  2  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 34  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  9 33  2  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
 11 36  2  0  0  0  0
 12 37  2  0  0  0  0
 13 22  2  0  0  0  0
 14 27  2  0  0  0  0
 15 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 70  1  0  0  0  0
 16 32  2  0  0  0  0
 17 36  1  0  0  0  0
 17 38  1  0  0  0  0
 17 74  1  0  0  0  0
 18 37  1  0  0  0  0
 18 39  1  0  0  0  0
 18 78  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 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
 22 46  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 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9578093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQUAAAADADBQASCCALQAAooABAhGHBAAAAAABAAAIAoAAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methylcarbamic acid [(E)-(2-mesyl-2-methyl-propylidene)amino] ester;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/C7H14N2O4S.C7H14N2O3S.C7H14N2O2S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3;1-7(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);5H,1-4H3,(H,8,10)/b3*9-5+

> <PUBCHEM_IUPAC_INCHIKEY>
GOSPFHCZMZIDRU-BRBNCDOLSA-N

> <PUBCHEM_EXACT_MASS>
618.21754046

> <PUBCHEM_MOLECULAR_FORMULA>
C21H42N6O9S3

> <PUBCHEM_MOLECULAR_WEIGHT>
618.8

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

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

> <PUBCHEM_CACTVS_TPSA>
256

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
618.21754046

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  28  3

$$$$