83833
  -OEChem-05042414322D

 33 34  0     1  0  0  0  0  0999 V2000
    5.4765   -1.7328    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.4765   -1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452   -1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    3.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574   -0.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574   -2.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063   -1.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601   -0.9281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0063   -2.2328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452   -1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603    1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    2.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052   -0.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -0.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052   -3.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227   -2.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -3.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    0.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490   -0.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490   -3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    0.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741    1.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808    1.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  6  0  0  0
  9 12  1  1  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  6  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAWAAAAAAAAHgQQCAAACCjFwASBCALAAgoIAACQGEBAAAAAABAAAIEIAACAQBIggAAUQAAMFgIgAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3aS,4S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(3aS,4S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(3<I>a</I><I>S</I>,4<I>S</I>,6<I>a</I><I>R</I>)-2,5-dioxo-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-[(3aS,4S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(3aS,4S,6aR)-2,5-bis(oxidanylidene)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(3aS,4S,6aR)-2,5-diketo-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KCSKCIQYNAOBNQ-YBSFLMRUSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
260.08307817

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
260.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(S1=O)CCCCC(=O)O)NC(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]2[C@@H]([C@@H](S1=O)CCCCC(=O)O)NC(=O)N2

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.08307817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1  11  3
10  20  6
8  18  6
9  12  5

$$$$