220338
  -OEChem-04262419552D

 52 54  0     1  0  0  0  0  0999 V2000
    2.3038   -2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -3.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -0.0069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6876   -1.0069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5536    0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7937   -1.5416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7937    0.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5536   -1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196   -1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    1.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3036   -2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3296    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3377    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8410    2.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941   -1.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    0.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    0.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1551   -1.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -0.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -1.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -0.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    1.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6317   -1.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302   -0.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    0.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    2.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346    2.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -2.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -2.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8630    0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577    1.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    2.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    2.4032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564    3.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244    3.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 50  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6 10  1  0  0  0  0
  6 17  1  1  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  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
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  6  0  0  0
 16 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
220338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAADAAAAAGgAACAAADwCAgAACCAAAAgCIAiDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyPCPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>a</I><I>R</I>,4<I>b</I><I>S</I>,7<I>S</I>,10<I>a</I><I>R</I>)-7-ethenyl-1,4<I>a</I>,7-trimethyl-3,4,4<I>b</I>,5,6,9,10,10<I>a</I>-octahydro-2<I>H</I>-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MHVJRKBZMUDEEV-APQLOABGSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
302.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
302.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
16  20  6
3  14  5
4  23  6
5  24  6
6  17  5

$$$$