388550
  -OEChem-05251311562D

 28 28  0     0  0  0  0  0  0999 V2000
    6.3582    2.5864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    3.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -2.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    2.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    1.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -3.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -4.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -4.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -3.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    0.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    2.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    3.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142    3.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 17  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
388550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQEAAAACAClwAKCCAIQBAoIAAEQGHBAAAAAABAgAAEAAAAQABAAgAAEAAAABCCEAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 2-methylsulfonylethyl carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid (2,5-dioxo-1-pyrrolidinyl) 2-methylsulfonylethyl ester

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 2-methylsulfonylethyl carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 2-methylsulfonylethyl carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid 2-mesylethyl succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO7S/c1-17(13,14)5-4-15-8(12)16-9-6(10)2-3-7(9)11/h2-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KSMLVLJMKBLJJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
265.025623

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO7S

> <PUBCHEM_MOLECULAR_WEIGHT>
265.24044

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.025623

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$