11551591
  -OEChem-08092309332D

 35 36  0     0  0  0  0  0  0999 V2000
    8.7788   -0.1394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.6394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    1.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -0.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    1.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    0.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    0.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -1.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -1.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143   -1.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -1.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739    1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    1.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7799    1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7799   -0.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11551591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgQEAAAACADF0gS8iZIYEACoADH3XACG0CAxAiAo2Dk4ZJgIIPLAkZGEIAhkhCDIyAYVAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-(2-pyridyldisulfanyl)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-pyridinyldisulfanyl)butanoic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-(pyridin-2-yldisulfanyl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 4-(pyridin-2-yldisulfanyl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-pyridyldisulfanyl)butyric acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O4S2/c16-11-6-7-12(17)15(11)19-13(18)5-3-9-20-21-10-4-1-2-8-14-10/h1-2,4,8H,3,5-7,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
JSHOVKSMJRQOGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
326.03949928

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N(C1=O)OC(=O)CCCSSC2=CC=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N(C1=O)OC(=O)CCCSSC2=CC=CC=N2

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.03949928

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
18  19  8
19  20  8
20  21  8
8  17  8
8  21  8

$$$$
