Mrv1572004221606192D          

 28 31  0  0  1  0            999 V2000
   -0.0700    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    0.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    1.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  3  1  6  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  6  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 19 22  1  6  0  0  0
 12 23  1  1  0  0  0
 15 24  1  6  0  0  0
 16 25  1  1  0  0  0
 17 26  1  6  0  0  0
 18 27  1  1  0  0  0
 19 28  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020034

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CC)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4([H])[C@@]3([H])CC[C@]2(C)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h10,12,15-19,22H,3-9,11H2,1-2H3/t12-,15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
FCKLFGKATYPJPG-SSTBVEFVSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53243808715668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,13S,14S,15S)-13-ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.8749176690000016

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.278763760719922

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4845866360224712

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
89.02729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxendolone

> <JCHEM_VEBER_RULE>
1

> <NAME>
Oxendolone

> <CAS>
33765-68-3

$$$$