53248044
  -OEChem-08092309332D

 39 40  0     1  0  0  0  0  0999 V2000
    2.8660    1.5194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380   -1.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 35  1  0  0  0  0
  8 15  2  0  0  0  0
  9 19  2  0  0  0  0
 10 20  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53248044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgQECAAACADF0gS8iZIYEIKoADH3XHDG0CAxAiAo2Dk4ZJgIIPLAkZGEIAhkhCDIyAYVAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(2-pyridyldisulfanyl)butane-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2,5-dioxo-1-pyrrolidinyl)oxy]-1-oxo-4-(2-pyridinyldisulfanyl)-2-butanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]oxy-1-oxidanylidene-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-keto-4-(2-pyridyldisulfanyl)-1-succinimidooxy-butane-2-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O7S3/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10/h1-3,7,9H,4-6,8H2,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FUHCFUVCWLZEDQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
405.99631431

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O7S3

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N(C1=O)OC(=O)C(CCSSC2=CC=CC=N2)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N(C1=O)OC(=O)C(CCSSC2=CC=CC=N2)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.99631431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  21  8
12  24  8
13  14  3
21  22  8
22  23  8
23  25  8
24  25  8

$$$$
