100682
  -OEChem-08092309322D

 32 33  0     0  0  0  0  0  0999 V2000
    7.9128    0.3318    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.1682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -1.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -0.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -1.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793    0.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    0.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -0.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -0.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    1.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    1.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    0.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgQEAAAACADF0gS8iZIYEACoADH3XACG0CAxAiAo2Dk4ZJgIIPLAkZGEIAhghCDIyAYVAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 3-(2-pyridyldisulfanyl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-pyridinyldisulfanyl)propanoic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 3-(pyridin-2-yldisulfanyl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 3-(pyridin-2-yldisulfanyl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-pyridyldisulfanyl)propionic acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O4S2/c15-10-4-5-11(16)14(10)18-12(17)6-8-19-20-9-3-1-2-7-13-9/h1-3,7H,4-6,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
JWDFQMWEFLOOED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
312.02384922

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

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

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

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.02384922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
16  17  8
17  18  8
18  19  8
19  20  8
8  16  8
8  20  8

$$$$
