Mrv1572004221603232D          

 27 30  0  0  1  0            999 V2000
    0.7296   -1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    0.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -1.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -0.0774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  3  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  2  1  6  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21  4  1  6  0  0  0
 21 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  2  0  0  0  0
 21 23  1  1  0  0  0
 13 24  1  1  0  0  0
 17 25  1  6  0  0  0
 18 26  1  6  0  0  0
 19 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB09070

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC(=O)CC3)C[C@@]([H])(C)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1

> <INCHI_KEY>
WZDGZWOAQTVYBX-XOINTXKNSA-N

> <FORMULA>
C21H28O2

> <MOLECULAR_WEIGHT>
312.453

> <EXACT_MASS>
312.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.77145772465273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-9,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-2(7)-en-5-one

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.100844062666668

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.59491284902249

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.265908469385543

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637843844844862

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
91.72979999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
livial

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09070

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tibolone

> <SYNONYMS>
17-hydroxy-7alpha-methyl-19-nor-17alpha-pregn-5(10)-en-20-yn-3-one; tibolona; Tibolone; tibolonum

> <PRODUCTS>
Tibella

$$$$