304
  Mrv0541 02231214352D          

 27 30  0  0  1  0            999 V2000
    5.9104    1.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    0.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3833   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6689   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9544   -0.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1640    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1640   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6455    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6821   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  1  0  0  0
 11 14  1  0  0  0  0
 12 21  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 18 23  3  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00304

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@]1([H])[C@@]3([H])CCCC=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

> <INCHI_KEY>
RPLCPCMSCLEKRS-BPIQYHPVSA-N

> <FORMULA>
C22H30O

> <MOLECULAR_WEIGHT>
310.473

> <EXACT_MASS>
310.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.2299521049964102e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
37.50616432178563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,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]phenanthren-1-ol

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.420642466666667

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.993504322234937

> <JCHEM_PKA_STRONGEST_BASIC>
-1.489441209454438

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
95.73349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00304

> <SECONDARY_ACCESSION_NUMBERS>
APRD00762

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Desogestrel

> <SYNONYMS>
13-Ethyl-11-methylene-18,19-dinor-17α-pregn-4-en-20-yn-17-ol; Desogestrel; Désogestrel; Desogestrelum

> <PRODUCTS>
Apri; Apri 21; Apri 28; Apri 28 Day; Azurette; Bekyree; Caziant; Caziant Triphasic Regimen; Cesia; Cyclessa; Cyred; Cyred EQ; Desogen; Desogestrel and Ethinyl Estradiol; Desogestrel and Ethinyl Estradiol and Ethinyl Estradiol; Desogestrel/Ethinyl Estradiol and Ethinyl Estradiol; Emoquette; Enskyce; Freya 21; Freya 28; Isibloom; Juleber; Kalliga; Kariva; Kimidess; Linessa 21; Linessa 28; Marfem 21; Marfem 28; Marvelon 21; Marvelon 28; Mercilon; Mircette; Mirvala 21; Mirvala 28; Ortho Cept; Ortho-cept Tablets (21 Day); Ortho-cept Tablets (28 Day); Pimtrea; Reclipsen; Reclipsen 21; Reclipsen 28; Reclipsen 28 Day; Simliya; Solia; Velivet Triphasic Regimen; Viorele; Volnea

> <INTERNATIONAL_BRANDS>
Cerazette; Marvelon

$$$$