977
  Mrv0541 02231215092D          

 25 28  0  0  1  0            999 V2000
    7.0685    1.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    0.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5414   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3220    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1124   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8269    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -2.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113   -0.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6840    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  1  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  3  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00977

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethinyl Estradiol

> <SYNONYMS>
17 alpha-Ethinylestradiol; 17 alpha-Ethynylestradiol; 17 alpha-Ethynyloestradiol; 17-ethinyl-3,17-estradiol; 17-ethinyl-3,17-oestradiol; 17-ethinylestradiol; 17alpha-Ethinyl estradiol; 17α-ethynylestradiol; Ethinyl-Oestranol; Ethinylestradiol; Ethinylestradiolum [INN-Latin]; Ethinylestriol; Ethinyloestradiol; Ethynyl estradiol; Ethynylestradiol; Ethynyloestradiol; Etinilestradiol [INN-Spanish]

> <BRANDS>
Estinyl

> <CHEMICAL_FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.4034

> <EXACT_MASS>
296.177630012

> <IUPAC_NAME>
(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

> <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>
InChIKey=BFPYWIDHMRZLRN-SLHNCBLASA-N

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@@]2(O)C#C

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
17.59

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.9

> <ALOGPS_LOGS>
-4.6

> <JCHEM_POLARIZABILITY>
34.51

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
87.37

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

$$$$