6857422
  -OEChem-05072407552D

 57 60  0     1  0  0  0  0  0999 V2000
    5.6591   -0.6816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251   -0.1816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7931   -0.1816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251    0.8184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8831   -0.6885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8751   -1.7301    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4714    1.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7931    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7605    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -1.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -1.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    0.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -2.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0838    1.2193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    1.7933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -2.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -1.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   -0.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -2.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -0.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    0.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    2.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    1.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -2.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -2.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    2.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682    2.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -0.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.7537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884    1.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    2.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    2.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  1  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  1  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  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 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>S</I>)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JWMFYGXQPXQEEM-WZBAXQLOSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
288.281701148

> <PUBCHEM_MOLECULAR_FORMULA>
C21H36

> <PUBCHEM_MOLECULAR_WEIGHT>
288.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.281701148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  22  5
2  23  6
3  24  6
4  15  5
5  17  5
6  16  3
7  18  5

$$$$