4575
  Mrv0541 02231217462D          

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    3.6676   -1.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1169   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4024   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8976    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6880   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4024    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3791    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4157   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04575

> <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(OC1CCCC1)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1

> <INCHI_KEY>
PWZUUYSISTUNDW-VAFBSOEGSA-N

> <FORMULA>
C25H32O2

> <MOLECULAR_WEIGHT>
364.5204

> <EXACT_MASS>
364.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1447878386793246e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
44.0411143832458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.397949010666668

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594918895355708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6634995932141445

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
108.27000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04575

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Quinestrol

> <SYNONYMS>
17-alpha-Ethinylestradiol 3-cyclopentyl ether; 17alpha-Ethynylestradiol 3-cyclopentyl ether; Estradiol-17-beta 3-cyclopentyl ether; Quinestrol; Quinestrolo; Quinestrolum

> <INTERNATIONAL_BRANDS>
Estrovis; Estrovis 4000; Estrovister; Plestrovis

$$$$