16103465
  -OEChem-05102420562D

 21 23  0     0  0  0  0  0  0999 V2000
    4.6095    1.3115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.3630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -1.1720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -2.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7212   -0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112   -0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    3.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599   -2.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16103465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
296

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMABgAAAAAAAAAAAAAAAAASJEgAAAAAAAAAASJAAB/gAAGgQACAAADACE2ACyCYAAAgiMAiDSCAADAIAkCBBAiBkACMgIJjKgFRCAcQAkwAEomYeIyOCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-methyl-3,7,11-trithiatricyclo[6.3.0.0<SUP>2,6</SUP>]undeca-1(8),2(6),4,9-tetraene-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H6O2S3/c1-4-3-13-9-7(4)14-5-2-6(10(11)12)15-8(5)9/h2-3H,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
RMXAUUNISHIARO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
253.95299295

> <PUBCHEM_MOLECULAR_FORMULA>
C10H6O2S3

> <PUBCHEM_MOLECULAR_WEIGHT>
254.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC2=C1SC3=C2SC(=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC2=C1SC3=C2SC(=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.95299295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  7  8
1  9  8
10  12  8
11  13  8
2  12  8
2  6  8
3  13  8
3  8  8
6  7  8
6  8  8
7  10  8
8  9  8
9  11  8

$$$$