Mrv1652305261923532D          

 25 28  0  0  0  0            999 V2000
    7.7254    1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -1.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    0.5185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8116   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0971   -0.7188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5921    0.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0971    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2602    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0774    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3762   -1.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -1.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  3  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
  5 23  1  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  6  0  0  0
  4 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4743

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
BFPYWIDHMRZLRN-SLHNCBLASA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.4034

> <EXACT_MASS>
296.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.53354161278887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.897353088000001

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594918895355708

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327053739938252

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637824751718564

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
87.3745

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4743

> <NAME>
Ethinyl Estradiol

> <CAS>
57-63-6

> <SYNONYMS>
17 alpha-Ethinylestradiol; 17 alpha-Ethynylestradiol; 17 alpha-Ethynyloestradiol; 17-Ethinyl-3,17-estradiol; 17-Ethinyl-3,17-oestradiol; 17-Ethinylestradiol; 17-Ethynylestradiol; 17-Ethynylestradiol ram; 17-Ethynyloestradiol; 17a-Ethinyl-17b-estradiol; 17a-Ethinylestradiol; 17a-Ethynyl-17b-oestradiol; 17a-Ethynylestradiol-l7b; 17a-Ethynyloestradiol; 17a-Ethynyloestradiol-17b; 17alpha-Ethinyl estradiol; 17α-ethynylestradiol; Alora; Amenoron; Anovlar; Chee-O-Gen; Chee-O-Genf; Diognat-E; Diogyn E; Diogyn-E; Dyloform; Ertonyl; Esclim; Esteed; Estigyn; Estinyl; Eston-E; Estoral; Estoral {[Orion]}; Estorals; Estring; Estrogen; Ethidol; Ethinoral; Ethinyl estradiol; Ethinyl-Oestranol; Ethinylestradiol; Ethinylestradiolum; Ethinylestriol; Ethinyloestradiol; Ethynyl estradiol; Ethynylestradiol; Ethynyloestradiol; Eticyclin; Eticyclol; Eticylol; Etinestrol; Etinestryl; Etinilestradiol; Etinoestryl; Etistradiol; Etivex; Feminone; Fempatch; Follicoral; Ginestrene; Gynodiol; Gynolett; Inestra; Innofem; Kolpolyn; Linoral; Lynoral; Menolyn; Menostar; Neo-Estrone; Nogest-S; Novestrol; Oradiol; Orestralyn; Orestrayln; Ovex; Palonyl; Perovex; Primogyn; Primogyn C; Primogyn M; Progynon C; Progynon M; Spanestrin; Thiuram E; Thiuranide; Vagifem; Ylestrol

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Estrogen; Synthetic Compound

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