Mrv0541 04191212112D          

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    0.3045   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3045    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4100   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5534   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 13  1  0  0  0  0
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 19  1  1  0  0  0  0
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  2  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00294

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O2/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/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

> <INCHI_KEY>
GCKFUYQCUCGESZ-BPIQYHPVSA-N

> <FORMULA>
C22H28O2

> <MOLECULAR_WEIGHT>
324.4565

> <EXACT_MASS>
324.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.221911274388983e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83461917875536

> <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-1-hydroxy-10-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.6011698876666673

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.220871851446592

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.993504322233708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4892071320038958

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
96.35159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00294

> <SECONDARY_ACCESSION_NUMBERS>
APRD00766

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Etonogestrel

> <SYNONYMS>
3-Ketodesogestrel; 3-Oxodesogestrel; Etonogestrel; étonogestrel; Etonogestrelum

> <PRODUCTS>
EluRyng; EnilloRing; Etonogestrel and Ethinyl Estradiol; Etonogestrel and Ethinyl Estradiol Vaginal; Etonogestrel and Ethinyl Estradiol Vaginal Ring; Etonogestrel/Ethinyl Estradiol; Haloette; Implanon; Nexplanon; NuvaRing; Nuvaring

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