65568
  -OEChem-04242421112D

 39 38  0     1  0  0  0  0  0999 V2000
    5.4641    0.3840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1160    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231    0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  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
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
65568

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgwAACAAAADtwAaCAAMAARAAQAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[ethoxy(ethyl)phosphoryl]sulfanyl-N,N-diethyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[ethoxy(ethyl)phosphoryl]thio]-N,N-diethylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[ethoxy(ethyl)phosphoryl]sulfanyl-<I>N</I>,<I>N</I>-diethylethanamine

> <PUBCHEM_IUPAC_NAME>
2-[ethoxy(ethyl)phosphoryl]sulfanyl-N,N-diethylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[ethoxy(ethyl)phosphoryl]sulfanyl-N,N-diethyl-ethanamine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H24NO2PS/c1-5-11(6-2)9-10-15-14(12,8-4)13-7-3/h5-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
QXRUNSUMQBTCQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
253.12653718

> <PUBCHEM_MOLECULAR_FORMULA>
C10H24NO2PS

> <PUBCHEM_MOLECULAR_WEIGHT>
253.34

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

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

> <PUBCHEM_CACTVS_TPSA>
54.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.12653718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  10  3

$$$$