Mrv1909 04102018332D          

 28 31  0  0  0  0            999 V2000
    0.9358    0.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9126   -0.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2010   -0.6185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2278   -0.6098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5133   -0.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7228    0.8596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6537   -1.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2010   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    0.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    0.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    1.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -1.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -1.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  6  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  1  1  0  0  0  0
 13 11  2  0  0  0  0
  5 14  1  6  0  0  0
 15  4  1  0  0  0  0
  7 16  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  2  0  0  0  0
 17  7  1  0  0  0  0
  4 18  1  1  0  0  0
  3 19  1  1  0  0  0
 20  2  1  0  0  0  0
 21  6  1  0  0  0  0
 20 21  1  0  0  0  0
  6 22  1  6  0  0  0
 23 22  3  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  6  0  0  0
  1 26  1  1  0  0  0
 27 26  1  0  0  0  0
  7 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00723

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CC[C@@H](O)C=C3CC[C@@]21[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_NEUTRAL_MICROSPECIES_CHARGE>
6.458466959892756e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37461030778536

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.993504322234934

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.524947865089274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.278905585551141

> <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>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00723

> <NAME>
3alpha-Hydroxydesogestrel

> <CAS_NUMBER>
70805-84-4

> <UNII>
5B0JZH6AB6

$$$$