Mrv1718010261720042D          

 53 56  0  0  1  0            999 V2000
    2.6068   -3.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -2.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -1.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -1.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -0.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513   -0.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497    0.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4852   -2.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5318   -3.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -3.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -3.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -3.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -4.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034   -4.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -3.9458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190   -3.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -3.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959   -3.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -4.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -4.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -4.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 10  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 32  1  0  0  0  0
 35 23  1  0  0  0  0
 35 36  1  1  0  0  0
 37 35  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 43  1  0  0  0  0
 46  3  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00723

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]O[C@@]1(C#C[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])[C@]([H])(O)C([H])([H])C([H])([H])[C@]4([H])[C@@]3([H])C(=C([H])[H])C([H])([H])[C@]12C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1

> <INCHI_KEY>
ZMLDTNLDYRJTAZ-JASYKLOUSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.4724

> <EXACT_MASS>
326.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52345742995894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,7R,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.1898313996666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.993504322234934

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.524947865089274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2789055855511413

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
97.24899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,7R,9aR,9bS,11aS)-11a-ethyl-1-ethynyl-10-methylidene-2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,11H-cyclopenta[a]phenanthrene-1,7-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00723

> <NAME>
3a-hydroxydesogestrel

> <UNII>
5B0JZH6AB6

$$$$