Mrv1652306191722322D          

 25 28  0  0  0  0            999 V2000
   -0.6410   -0.1113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6410   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    0.3120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7914   -0.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0836   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -0.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    0.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5160    1.1370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2964    0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -2.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    0.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    0.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -0.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  1  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  6  0  0  0
 14 17  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01497

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(O)C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-14,17,21H,2-9H2,1H3/t10-,11-,12-,13?,14+,17?,18+/m1/s1

> <INCHI_KEY>
ZOBIOQWKQGJCMP-QTFJDFRRSA-N

> <FORMULA>
C18H26O3

> <MOLECULAR_WEIGHT>
290.403

> <EXACT_MASS>
290.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17260327554761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-6-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.8816260276666674

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.550954412121566

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.157512482987674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6047006667263837

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
79.72089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,15S)-6-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01497

> <NAME>
4-Hydroxyestran-3,17-dione (M1)

$$$$