175612
 OpenBabel05082101102D

 34 35  0  0  1  0  0  0  0  0999 V2000
    6.4011    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    0.6790    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    1.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227   -0.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    0.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -2.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -1.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -1.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -2.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -2.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.5181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    1.8211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    1.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175612

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
288

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAgAAAAAAAAAEAAAAAAGgAAAAAADwCggAICAAAAAACIAihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,3-trimethyl-3a,4,5,6-tetrahydro-2H-indene-1-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3,3-trimethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,3-trimethyl-3<I>a</I>,4,5,6-tetrahydro-2<I>H</I>-indene-1-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
1,3,3-trimethyl-3a,4,5,6-tetrahydro-2H-indene-1-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3,3-trimethyl-3a,4,5,6-tetrahydro-2H-indene-1-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,3-trimethyl-3a,4,5,6-tetrahydro-2H-indene-1-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O/c1-12(2)8-13(3,9-14)11-7-5-4-6-10(11)12/h7,9-10H,4-6,8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GHHCTCHDGTWLFZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
192.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(C2=CCCCC21)(C)C=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(C2=CCCCC21)(C)C=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  7  3
4  12  3

$$$$
