71571537
  -OEChem-04232403302D

 39 40  0     0  0  0  0  0  0999 V2000
    2.6723    4.4102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -3.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    2.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -3.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -4.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8582   -4.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    3.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -1.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -0.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801   -2.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -1.0203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687   -2.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702   -1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    1.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    1.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -5.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -5.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -5.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -5.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    4.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    4.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 39  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71571537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAAAAAAAAAAHgQAAAAACADBwAQAAAMAAASIACFSEACAAAAAAAAACAEIAEAAABIAgAAEAAAABiCAAYEVAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanyl-pyrrole-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[6-(2,5-dioxo-1-pyrrolidinyl)hexyl]-3-mercaptopyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME>
1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]hexyl]-3-sulfanyl-pyrrole-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-mercapto-1-(6-succinimidohexyl)-3-pyrroline-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O4S/c17-11-5-6-12(18)15(11)7-3-1-2-4-8-16-13(19)9-10(21)14(16)20/h9,21H,1-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
BPCQOUMKOXNKHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
310.09872823

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
310.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N(C1=O)CCCCCCN2C(=O)C=C(C2=O)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N(C1=O)CCCCCCN2C(=O)C=C(C2=O)S

> <PUBCHEM_CACTVS_TPSA>
75.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.09872823

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$