117833
  -OEChem-04262412192D

 56 53  0     1  0  0  0  0  0999 V2000
    9.7942    6.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3301    6.2500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2942    5.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    7.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    7.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    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
    2.8660   -5.7500    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
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7500    0.0000 C   0  0  3  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
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.1423    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
    2.6540   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.8577    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
    3.0781   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  2  0  0  0  0
  6 27  2  0  0  0  0
 10 29  1  0  0  0  0
 11 29  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 24 50  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  CHG  4   2   1   3   1   7  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
117833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PDBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACADlwAaACALABAKIACHSGHBAAAAgAAAIAIEIAAgCABIAgQAHAAAElgCQAAFbiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;4-oxo-2-sulfonato-4-[2-(undec-10-enoylamino)ethoxy]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;4-oxo-4-[2-(1-oxoundec-10-enylamino)ethoxy]-2-sulfonatobutanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;4-oxo-2-sulfonato-4-[2-(undec-10-enoylamino)ethoxy]butanoate

> <PUBCHEM_IUPAC_NAME>
disodium;4-oxo-2-sulfonato-4-[2-(undec-10-enoylamino)ethoxy]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;4-oxidanylidene-2-sulfonato-4-[2-(undec-10-enoylamino)ethoxy]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;4-keto-2-sulfonato-4-[2-(undec-10-enoylamino)ethoxy]butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H29NO8S.2Na/c1-2-3-4-5-6-7-8-9-10-15(19)18-11-12-26-16(20)13-14(17(21)22)27(23,24)25;;/h2,14H,1,3-13H2,(H,18,19)(H,21,22)(H,23,24,25);;/q;2*+1/p-2

> <PUBCHEM_IUPAC_INCHIKEY>
UJANBUQPBCDVSB-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
451.12527656

> <PUBCHEM_MOLECULAR_FORMULA>
C17H27NNa2O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
451.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCCCCCCCCC(=O)NCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCCCCCCCCC(=O)NCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.12527656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  26  3

$$$$