4618794
  -OEChem-08092309332D

 46 47  0     1  0  0  0  0  0999 V2000
    6.4025    4.1445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    5.8670    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.3147    0.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748    2.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -5.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546    2.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.9535    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5935    4.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115    3.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -4.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.7966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    3.3355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8147    3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -5.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -3.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -2.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -2.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -1.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -4.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271    3.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    3.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083    3.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -5.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 27  2  0  0  0  0
 12 20  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 24  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4618794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PCBAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAAAAAAAAHgQEAAAADQDFwASACAMQAAKIACHSGHDAAAAAAAAoCAEIAEAAABIAgAAEAAAEBiCAAYGdyDCOAAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxo-pyrrolidine-3-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;1-[[4-[(2,5-dioxo-1-pyrrolyl)methyl]cyclohexyl]-oxomethoxy]-2,5-dioxo-3-pyrrolidinesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;1-[4-[[2,5-bis(oxidanylidene)pyrrol-1-yl]methyl]cyclohexyl]carbonyloxy-2,5-bis(oxidanylidene)pyrrolidine-3-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;2,5-diketo-1-[4-(maleimidomethyl)cyclohexanecarbonyl]oxy-pyrrolidine-3-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;/h5-6,9-11H,1-4,7-8H2,(H,24,25,26);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
VUFNRPJNRFOTGK-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
436.05524558

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N2NaO9S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CC(C3=O)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CC(C3=O)S(=O)(=O)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.05524558

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  9  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3

$$$$
