23786438
  -OEChem-04232402412D

 54 55  0     1  0  0  0  0  0999 V2000
    2.0000   -3.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    2.6068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3580    3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481    4.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    3.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    0.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    0.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.5817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    2.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    3.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    1.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    0.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    3.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518    4.5537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    4.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    4.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    3.6854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 54  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23786438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAACAAADwCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAAAAEgABAIAAQAAEAAAgAAIEQMAgMAPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-2-pentenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-5-[(1<I>S</I>,8<I>a</I><I>S</I>)-5,5,8<I>a</I>-trimethyl-2-methylidene-3,4,4<I>a</I>,6,7,8-hexahydro-1<I>H</I>-naphthalen-1-yl]-3-methylpent-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-pent-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13+/t16-,17?,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JFQBNOIJWROZGE-YSNLAMCCSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
304.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCCC2(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C(=O)O)/CC[C@H]1C(=C)CCC2[C@@]1(CCCC2(C)C)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  5
4  8  3
6  14  5

$$$$
