130706
  -OEChem-08092309332D

 42 44  0     1  0  0  0  0  0999 V2000
    4.5981   -2.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    4.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    4.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    4.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8949    5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237    5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    5.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    5.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQEAAAADADF2gS+iZIYEACoAjH3XACG0CA1AiAo2Dk4bNgIJvLAlZGEMQhkxCHIyYedyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-[1-(2-pyridyldisulfanyl)ethyl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[1-(2-pyridinyldisulfanyl)ethyl]benzoic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 4-[1-(pyridin-2-yldisulfanyl)ethyl]benzoate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(2-pyridyldisulfanyl)ethyl]benzoic acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N2O4S2/c1-12(25-26-15-4-2-3-11-19-15)13-5-7-14(8-6-13)18(23)24-20-16(21)9-10-17(20)22/h2-8,11-12H,9-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GKSPIZSKQWTXQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
388.05514934

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O)SSC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=C(C=C1)C(=O)ON2C(=O)CCC2=O)SSC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.05514934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  20  3
14  16  8
14  17  8
15  18  8
15  19  8
16  18  8
17  19  8
22  23  8
23  24  8
24  25  8
25  26  8
8  22  8
8  26  8

$$$$
