13893399
  -OEChem-05312514162D

 40 42  0     1  0  0  0  0  0999 V2000
    3.7321    2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -0.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8658   -1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7160   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5081   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -0.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -1.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -1.6322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -0.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126    0.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -2.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -2.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297   -2.1797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -1.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -2.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -2.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -2.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -1.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -2.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -2.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  6  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  6  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13893399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
356

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAAAAAAAwYAAABgAAAADAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1aS,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1aS,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>a</I><I>S</I>,2<I>S</I>,4<I>a</I><I>S</I>,8<I>a</I><I>S</I>)-2,4<I>a</I>,8,8-tetramethyl-1<I>a</I>,2,4,5,6,7-hexahydro-1<I>H</I>-cyclopropa[j]naphthalen-3-one

> <PUBCHEM_IUPAC_NAME>
(1aS,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1aS,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1aS,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-10-11-8-15(11)13(2,3)6-5-7-14(15,4)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11-,14-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFWRAJWJODKLTN-GVARAGBVSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
220.182715385

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_SMILES>
C[C@H]1[C@@H]2C[C@]23[C@@](CCCC3(C)C)(CC1=O)C

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC23C(CCCC3(CC1=O)C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]2C[C@]23[C@@](CCCC3(C)C)(CC1=O)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2  4  5
3  17  6
5  13  5
7  16  6

$$$$