41384
  -OEChem-04252411002D

 58 59  0     0  0  0  0  0  0999 V2000
    3.7320   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    4.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690    4.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690    2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137    4.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    4.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    3.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706    4.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    4.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    2.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706    2.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    3.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 22 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
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAAQAAADETBmAQyDoIABACIAiBCGAACCAAgIAAIiAAOiIgNJiKEsRqOOiKkwhGKqAeA4PwOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,2-dimethyl-3H-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(dibutylamino)thio]-N-methylcarbamic acid (2,2-dimethyl-3H-benzofuran-7-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,2-dimethyl-3<I>H</I>-1-benzofuran-7-yl) <I>N</I>-(dibutylamino)sulfanyl-<I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methyl-carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(dibutylamino)thio]-N-methyl-carbamic acid (2,2-dimethylcoumaran-7-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
JLQUFIHWVLZVTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
380.21336406

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C

> <PUBCHEM_CACTVS_TPSA>
67.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.21336406

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
13  15  8
14  16  8
15  16  8
9  10  8
9  13  8

$$$$