59163409
  -OEChem-04182407142D

 70 70  0     1  0  0  0  0  0999 V2000
    9.7942    3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    4.7500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2942    4.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    2.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  2  0  0  0  0
 27 68  1  0  0  0  0
 28 30  2  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59163409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MCJAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGAwAAAAADQCIWAAyAYAAACKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAAAAAAAAACgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-[4-[butyl-(2-isopropyl-5-methyl-cyclohexyl)phosphanyl]butyl]benzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-[4-[butyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphino]butyl]benzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;4-[4-[butyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphanyl]butyl]benzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;4-[4-[butyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphanyl]butyl]benzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-[4-[butyl-(5-methyl-2-propan-2-yl-cyclohexyl)phosphanyl]butyl]benzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-[4-[butyl-(2-isopropyl-5-methyl-cyclohexyl)phosphino]butyl]besylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H41O3PS.Na/c1-5-6-16-28(24-18-20(4)10-15-23(24)19(2)3)17-8-7-9-21-11-13-22(14-12-21)29(25,26)27;/h11-14,19-20,23-24H,5-10,15-18H2,1-4H3,(H,25,26,27);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
DWVYCZOITTVSKE-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
462.23334759

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40NaO3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
462.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCP(CCCCC1=CC=C(C=C1)S(=O)(=O)[O-])C2CC(CCC2C(C)C)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCP(CCCCC1=CC=C(C=C1)S(=O)(=O)[O-])C2CC(CCC2C(C)C)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.23334759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  4  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  3
2  16  3
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  13  3
8  9  3

$$$$