127534
  -OEChem-04282423162D

 30 32  0     1  0  0  0  0  0999 V2000
    3.6581    2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -2.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055    1.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -0.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.4656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8951    0.4741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1803    0.1265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9215    1.0924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7814   -0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1013   -0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    1.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -0.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874   -0.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    1.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -1.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -1.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491    1.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    1.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   -0.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6839   -1.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   -1.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  6  0  0  0
  7  9  1  0  0  0  0
  7 16  1  1  0  0  0
  8 10  1  0  0  0  0
  8 17  1  6  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWJEgAAwAAAAAAAWAAAAAAAAHgAAAAAADhShgAYCAAMABAAIAAEQEAAAAAAAAAAAAAEIAAAAABYAgAAGAAAGJiCAAAG/yPCPgAAAAAAAAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,4S,7R,7aS)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,4S,7R,7aS)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,4<I>S</I>,7<I>R</I>,7<I>a</I><I>S</I>)-2,3<I>a</I>,7<I>a</I>-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
(3aR,4S,7R,7aS)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,4S,7R,7aS)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,4S,7R,7aS)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15NO3/c1-10-6-4-5-7(15-6)11(10,2)9(14)12(3)8(10)13/h6-7H,4-5H2,1-3H3/t6-,7+,10+,11-

> <PUBCHEM_IUPAC_INCHIKEY>
WUQNOBSCYAIJIH-FIPCFZRWSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
209.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
209.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C3CCC(C1(C(=O)N(C2=O)C)C)O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)N(C2=O)C)C)O3

> <PUBCHEM_CACTVS_TPSA>
46.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.10519334

> <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>
5  13  6
6  14  6
7  16  5
8  17  6

$$$$
