Mrv1909 04162114462D          

 25 28  0  0  1  0            999 V2000
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   -1.0472   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -0.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3816   -0.5197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3328   -1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0962    0.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8808   -0.3622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3658    0.3050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8809    0.9725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1908    0.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1361    1.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -0.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3678    0.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
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 10  8  1  0  0  0  0
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 11  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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  6 18  1  0  0  0  0
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  8 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12235

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12[C@@H](O)[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1

> <INCHI_KEY>
AJIPIJNNOJSSQC-NYLIRDPKSA-N

> <FORMULA>
C18H24O4

> <MOLECULAR_WEIGHT>
304.3808

> <EXACT_MASS>
304.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014044963140006693

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87995526184022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,3,7-tetrol

> <JCHEM_LOGP>
1.6736478443333342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015495571447852

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.325740568813963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3018112661068604

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
82.55069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
estetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12235

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Estetrol

> <SYNONYMS>
15α-hydroxyestriol; Estetrol; Estétrol; Estetrolum; Oestetrol

> <PRODUCTS>
Drovelis; Lydisilka; Nextstellis

> <INTERNATIONAL_BRANDS>
Donesta

> <SALTS>
Estetrol monohydrate

$$$$