92810
  -OEChem-05050814412D

 55 58  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229   -1.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777   -1.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -0.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -2.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7611   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -3.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  6  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  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
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
92810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_NIST_INCHI>
InChI=1/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
4.4

> <PUBCHEM_EXACT_MASS>
316.24023

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.47758

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24023

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
9

> <PUBCHEM_SUBSTANCE_ID>
6456

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C03681

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 566-65-4
ChEBI: 28952
Is a reactant or product of enzyme EC 1.1.1.278
Is a reactant or product of enzyme EC 1.3.1.30

> <PUBCHEM_SUBSTANCE_SYNONYM>
566-65-4
5alpha-Pregnane-3,20-dione
C03681

> <PUBCHEM_GENERIC_REGISTRY_NAME>
566-65-4

> <PUBCHEM_XREF_EXT_ID>
C03681

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C03681

> <PUBCHEM_CID_ASSOCIATIONS>
92810  1

> <PUBCHEM_BONDANNOTATIONS>
11  21  5
3  24  5
4  25  6
5  26  6
6  17  5
7  18  5
9  29  6

$$$$