12932
  -OEChem-05231305122D

 47 47  0     0  0  0  0  0  0999 V2000
    3.0000   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    0.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220   -0.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    0.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    0.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8520    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  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 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAJgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQQCAACBTl0AayAYBAARKAACBCAHBCABAgAAAIiJgAAIgIICKAERCAIAAgkAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-diisopropoxyphosphinothioylsulfanylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[di(propan-2-yloxy)phosphinothioylthio]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-di(propan-2-yloxy)phosphinothioylsulfanylethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(diisopropoxythiophosphorylthio)ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RRNIZKPFKNDSRS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.2

> <PUBCHEM_EXACT_MASS>
397.060508

> <PUBCHEM_MOLECULAR_FORMULA>
C14H24NO4PS3

> <PUBCHEM_MOLECULAR_WEIGHT>
397.513422

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.060508

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
14  19  8
14  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$