8606
  -OEChem-04242412322D

 24 25  0     1  0  0  0  0  0999 V2000
    5.8958   -1.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.7320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -1.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABGAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEAAAAAAHgYAQAAADQCBgIAAAAIAAACIACFSEAAAAAAgAAAICAEAAAgAABIAgQAEAAAAhCCIAAMdAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(trichloromethylthio)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(trichloromethylsulfanyl)-3<I>a</I>,4,7,7<I>a</I>-tetrahydroisoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(trichloromethylthio)-3a,4,7,7a-tetrahydroisoindole-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
LDVVMCZRFWMZSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
298.934133

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8Cl3NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
300.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
62.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.934133

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
8  17  3
9  18  3

$$$$