6439929
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 51 54  0     1  0  0  0  0  0999 V2000
    3.7210    4.5800   -0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821   -3.0299    2.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    1.4593   -0.0066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0290   -0.0775   -0.0446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4037    1.9613    0.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0358    1.5448   -1.3544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3998   -0.6202   -0.0972 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8117   -0.5821   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    0.0412   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    1.9225    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    3.4826   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -0.0756    1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    1.4332    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    2.3880   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -2.1219   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    1.9260   -2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -0.0525   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.6251   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133   -2.8369    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -0.8348    1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    2.0834   -2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -2.2972    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    0.7725   -2.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    1.8296   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.4408    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    1.5336    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067   -1.6660   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.3287   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -0.2916   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.2448   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    1.5170    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    3.0114    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    3.9331   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    3.9207    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    1.6868    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    1.8946    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -2.4024   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -2.4419   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863    2.9951   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    1.6844   -3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    1.3701   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -0.3776   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.4119   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    1.0364   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -3.9101    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -2.6368    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -0.3825    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    2.7764   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.7181   -3.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    0.7017   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3975   -0.0504   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  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 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  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
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6439929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione

> <PUBCHEM_IUPAC_NAME>
(8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WDXRGPWQVHZTQJ-AUKWTSKRSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
312.20893

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.44582

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

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

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.20893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
25

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  24  5
4  25  6
5  26  6
6  16  5
7  17  5

$$$$