894
  Mrv0541 02231215052D          

 25 28  0  0  1  0            999 V2000
    2.3513   -2.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    3.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -0.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3640    0.1476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0499   -1.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3640   -1.4365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3513    0.9725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6781   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    2.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -0.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    0.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963   -0.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  6  0  0  0
  8 13  1  0  0  0  0
  8 16  1  6  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00894

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)OC(=O)CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=BPEWUONYVDABNZ-DZBHQSCQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.41601277158899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
300.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,7S,10S,11R)-7,11-dimethyl-6-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-12,15-diene-5,14-dione

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.2313274366666658

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
300.3921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.836204178017976

> <JCHEM_PKA_STRONGEST_BASIC>
-4.998336720346294

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
85.79099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
testolactone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00894

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Testolactone

> <SYNONYMS>
Testolactona; Testolactonum; Testolattone

> <BRANDS>
Fludestrin; Teslac

$$$$