Mrv1652306191722272D          

 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  2  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
   -2.7869   -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
    2.2964    1.3935    0.0000 C   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 20  1  1  0  0  0
  2  4  2  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 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  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 23  1  6  0  0  0
 14 19  1  1  0  0  0
 15 16  1  0  0  0  0
 14 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01496

> <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/C18H24O3/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/h10-12,14,21H,2-9H2,1H3/t10-,11-,12-,14+,18+/m1/s1

> <INCHI_KEY>
BCVWOEMXIUATAJ-ATYZGLLASA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.387

> <EXACT_MASS>
288.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.413168546046826

> <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}]heptadec-6-ene-5,14-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
3.110246202

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.958753718886705

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.21960817169385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.695603385681655

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
81.09979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01496

> <NAME>
4-Hydroxyestr-4-en-3,17-dione (M2)

$$$$