178033
  -OEChem-04262400372D

 42 41  0     1  0  0  0  0  0999 V2000
    6.3301   -0.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3170    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
178033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgwAACAADQDlwAaCAAMAARAAQAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyl-2-[isobutoxy(methyl)phosphoryl]sulfanyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-2-[[methyl(2-methylpropoxy)phosphoryl]thio]ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanylethanamine

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[2-[[isobutoxy(methyl)phosphoryl]thio]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
MNLAVFKVRUQAKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
267.14218724

> <PUBCHEM_MOLECULAR_FORMULA>
C11H26NO2PS

> <PUBCHEM_MOLECULAR_WEIGHT>
267.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCSP(=O)(C)OCC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCSP(=O)(C)OCC(C)C

> <PUBCHEM_CACTVS_TPSA>
54.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.14218724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2  16  3

$$$$