29212
  -OEChem-10112120442D

 49 51  0     1  0  0  0  0  0999 V2000
    2.3038   -2.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -3.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    0.1108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6876   -0.8892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7937   -1.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7937    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536    0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2056    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2095    3.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0697    1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -1.7392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    1.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -0.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -1.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    0.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    0.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   -1.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    1.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    1.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -2.6003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -2.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -1.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    1.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630    0.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7438    2.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8295    3.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2119    3.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895    3.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    1.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6054    1.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3818    2.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  6  0  0  0
  6  8  1  0  0  0  0
  6 13  1  1  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBAAAAGgAACAAADwSAmAAyCIAAAgCIAqDSCAACAAAkAAAIiAEAAMgIIDKAFRCAYQAkgAAIiYeIzvCvwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>a</I><I>S</I>,10<I>a</I><I>R</I>)-1,4<I>a</I>-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10<I>a</I>-tetrahydro-2<I>H</I>-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4aS,10aR)-1,4a-dimethyl-9-oxidanylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aS,10aR)-7-isopropyl-9-keto-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MSWJSDLNPCSSNW-MISYRCLQSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
314.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2=O)(C)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  17  8
14  18  8
17  20  8
18  19  8
19  20  8
4  12  5
5  24  6
6  13  5

$$$$
