92730
  -OEChem-12090814522D

 54 57  0     1  0  0  0  0  0999 V2000
    4.7950    1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3931   -0.4507    0.0000 C   0  0  2  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
    6.5271   -0.9507    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
    4.7510   -0.9575    0.0000 C   0  0  2  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
    5.6610    0.5493    0.0000 C   0  0  1  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
    6.5431   -1.9922    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
    4.7430   -1.9991    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
    5.6451   -2.5200    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
    4.7587    0.0424    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
    2.8763   -0.9214    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
    2.8679   -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
    7.4777   -1.2462    0.0000 H   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
    6.3539   -0.0507    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
    6.9256    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
    5.1241    0.2393    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
    7.1523   -1.8767    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
    9.3838   -0.3654    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
    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
    6.0460   -2.9928    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
    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
    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
    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
    4.7950    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    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
 11  1  1  6  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  1  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  1  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
92730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
2.7

> <PUBCHEM_EXACT_MASS>
330.219495

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4611

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.219495

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
15

> <PUBCHEM_SUBSTANCE_ID>
12161528

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC03881614

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=12177">Acros Organics 12177</A>
<a target=_blank href="mailto:screen@ibscreen.chg.ru?SUBJECT=price and availability of BB_NC-0590">IBScreen BB_NC-0590</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
80-75-1
ZINC03881614

> <PUBCHEM_GENERIC_REGISTRY_NAME>
80-75-1

> <PUBCHEM_XREF_EXT_ID>
ZINC03881614

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=3881614

> <PUBCHEM_CID_ASSOCIATIONS>
92730  1

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  20  5
4  25  6
5  16  5
6  26  5
7  27  6
8  19  5

$$$$