9834591
  -OEChem-04252400332D

 24 25  0     1  0  0  0  0  0999 V2000
    4.2242   -1.1246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -1.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332   -2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -1.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    0.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    1.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1752    0.1844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1752   -0.8156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0418   -0.3156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2242    0.4934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6364   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    0.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208   -1.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -0.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -0.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    1.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183    1.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618   -1.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
 12  8  1  6  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  1  0  0  0
 11 14  1  1  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9834591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAGAAAASAAAAAkAAAAAAAAAAAAAAAAHgQQCAAADYiFwACACABAAgoIAACQCHBAAAAAABAAAAGAAAACABIggAAAQAAEEAAgAAG8fxEegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4S,5S,6S)-4-amino-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4S,5S,6S)-4-amino-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-amino-2,2-dioxo-2&lambda;<SUP>6</SUP>-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,4S,5S,6S)-4-amino-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4S,5S,6S)-4-azanyl-2,2-bis(oxidanylidene)-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4S,5S,6S)-4-amino-2,2-diketo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVDUGNCTZRCAHH-MDASVERJSA-N

> <PUBCHEM_XLOGP3_AA>
-4.8

> <PUBCHEM_EXACT_MASS>
235.01505818

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO6S

> <PUBCHEM_MOLECULAR_WEIGHT>
235.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C2C(C2S1(=O)=O)C(=O)O)(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@]([C@@H]2[C@H]([C@@H]2S1(=O)=O)C(=O)O)(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
235.01505818

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  17  5
11  14  5
12  8  6
9  16  5

$$$$