559673
  -OEChem-05062415012D

 43 43  0     1  0  0  0  0  0999 V2000
    4.5411   -0.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.7306    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8090   -1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -1.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -1.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -2.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    1.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    0.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -0.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852    2.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931    3.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    3.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    3.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    3.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  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
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
559673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
253

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAJAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHgwAACAACBTlwAaCAAMAARAAQAAAAIAAAAAAAAAAAAAIAAAAAAIAAAAAAAAEAACAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[cyclopentyloxy(methyl)phosphoryl]thio]-N,N-diethylethanamine

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

> <PUBCHEM_IUPAC_NAME>
2-[cyclopentyloxy(methyl)phosphoryl]sulfanyl-N,N-diethylethanamine

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H26NO2PS/c1-4-13(5-2)10-11-17-16(3,14)15-12-8-6-7-9-12/h12H,4-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PMVOUPZOZITGTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
279.14218724

> <PUBCHEM_MOLECULAR_FORMULA>
C12H26NO2PS

> <PUBCHEM_MOLECULAR_WEIGHT>
279.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCSP(=O)(C)OC1CCCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCSP(=O)(C)OC1CCCC1

> <PUBCHEM_CACTVS_TPSA>
54.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.14218724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  3

$$$$