39793
 OpenBabel05082101102D

 42 41  0  0  1  0  0  0  0  0999 V2000
    5.4641    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  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 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  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>
39793

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
226

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgwAACAACCjlwAaCAAMAARAAQAAAAIAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-N-isopropyl-propan-2-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[[ethoxy(methyl)phosphoryl]thio]ethyl]-N-propan-2-yl-2-propanamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-<I>N</I>-propan-2-ylpropan-2-amine

>  <PUBCHEM_IUPAC_NAME>
N-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-N-propan-2-ylpropan-2-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-N-propan-2-yl-propan-2-amine

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JJIUCEJQJXNMHV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.1

>  <PUBCHEM_EXACT_MASS>
267.142187

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H26NO2PS

>  <PUBCHEM_MOLECULAR_WEIGHT>
267.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(C)SCCN(C(C)C)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(C)SCCN(C(C)C)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
54.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.142187

>  <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  14  3

$$$$
