Mrv1572004161622492D          

 25 28  0  0  0  0            999 V2000
   -0.0583    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  1  0  0  0
 19 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  6  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 16 23  1  6  0  0  0
 17 24  1  1  0  0  0
 18 25  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003700

> <DATABASE_NAME>
chemdb

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

> <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+/m0/s1

> <INCHI_KEY>
BFPYWIDHMRZLRN-CENDIDJXSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.41

> <EXACT_MASS>
296.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.42029250272546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S,11R,14S,15R)-14-ethynyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-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>
87.37449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,11R,14S,15R)-14-ethynyl-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-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; 17a-Ethynylestradiol-l7b; 17a-Ethynyloestradiol; 17a-Ethynyloestradiol-17b; 17alpha-Ethinyl estradiol; 17alpha-Ethinylestradiol; 17alpha-ethynylestradiol; 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; 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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