Mrv1909 05212020182D          

 25 28  0  0  0  0            999 V2000
   -2.1904   -1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794   -2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -0.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3771   -0.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1611   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.5255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9630    1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    2.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1981    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7642   -0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056   -2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -0.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -1.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  3  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  2  0  0  0  0
  1 21  1  0  0  0  0
 12 22  1  6  0  0  0
 19 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00457

> <DATABASE_NAME>
drugbank

> <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-SWBPCFCJSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.41

> <EXACT_MASS>
296.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.021227520716113397

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5916607177852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.897353088000001

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594918895355708

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327053739938252

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637824751718562

> <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>
17-ethynyl-estradiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00457

> <NAME>
17beta-Ethinylestradiol

> <CAS_NUMBER>
4717-38-8

> <UNII>
II522L1IMZ

$$$$