189728
  -OEChem-05211302232D

 46 48  0     1  0  0  0  0  0999 V2000
    6.3981   -1.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    2.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8000   -0.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9061   -1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180    1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066   -2.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -2.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    0.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -2.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -3.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -3.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322   -3.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -2.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    1.5139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -0.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1642    2.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418    3.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    1.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 22  1  0  0  0  0
  2 46  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBAAAAGgAACAAADwSAmAAyCIAAAgCIAqDSCAACAAAkAAAAiAEACMgIJjKAFRCAcQAkwAEImYeIzvCvwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4bS,8aS)-3,4b,8,8-tetramethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4bS,8aS)-3,4b,8,8-tetramethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4bS,8aS)-3,4b,8,8-tetramethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4bS,8aS)-3,4b,8,8-tetramethyl-10-oxidanylidene-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4bS,8aS)-10-keto-3,4b,8,8-tetramethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O3/c1-11-8-14-13(9-12(11)17(21)22)15(20)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16H,5-7,10H2,1-4H3,(H,21,22)/t16-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GIJYIDPOODRNAM-QFBILLFUSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
300.172545

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
300.39206

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C2C(=O)CC3C(CCCC3(C2=C1)C)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C2C(=O)C[C@@H]3[C@@](C2=C1)(CCCC3(C)C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.172545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  17  8
15  18  8
17  19  8
18  20  8
19  20  8
4  23  6
5  12  5

$$$$