783
  Mrv0541 02231215002D          

 23 26  0  0  1  0            999 V2000
    7.5775    1.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    0.7074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5406   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8262   -0.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1119   -0.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3211    0.9588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8262    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105   -0.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  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 21  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  6  0  0  0
  7 11  1  0  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 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  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
M  END
> <DATABASE_ID>
DB00783

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <FORMULA>
C18H24O2

> <MOLECULAR_WEIGHT>
272.382

> <EXACT_MASS>
272.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00047067677170127315

> <JCHEM_AVERAGE_POLARIZABILITY>
32.12316248072682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.745501328333334

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060716263132

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974156894889

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.9047

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00783

> <SECONDARY_ACCESSION_NUMBERS>
APRD00311

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Estradiol

> <SYNONYMS>
(17β)-estra-1,3,5(10)-triene-3,17-diol; 17beta oestradiol; 17β-estra-1,3,5(10)-triene-3,17-diol; 17β-estradiol; 17β-oestradiol; beta-Estradiol; cis-Estradiol; Estradiol; Estradiol-17beta; Estradiolum

> <PRODUCTS>
Activella; Activelle; Activelle Ld; Alora; Amabelz; Angeliq; BiEST 2.5 Estrogen Cream; BiEST 2.5 Estrogen Cream (Lavender scented); BiEST 5.0 Estrogen Cream; Bijuva; Climara; Climara 100; Climara 25; Climara 50; Climara 75; Climara Pro; CombiPatch; CombiPatch (estradiol/norethindrone acetate transdermal system); Divigel; Dotti; Elestrin; Estalis 140/50 Mcg; Estalis 250/50 Mcg; Estalis Sequi; Estra-25; Estra-50; Estrace; Estrace Tab 1mg; Estrace Tab 2mg; Estracomb; Estraderm; Estraderm-100; Estraderm-25; Estraderm-50; Estradiol; Estradiol -Micronized; Estradiol / Norethindrone Acetate; Estradiol Transdermal System; Estradiol Vaginal; Estradiol Vaginal Cream; Estradiol Vaginal Inserts; Estradiol and Norethindrone Acetate; Estradiol and Progesterone; Estradot 100; Estradot 25; Estradot 37.5; Estradot 50; Estradot 75; Estrasorb; Estring; EstroGel; Estrogel Propak; Etyqa; Evamist; Imvexxy; Innofem; Lopreeza; Lupin-estradiol; Lyllana; Menostar; Mimvey; Mimvey Lo; Minivelle; Myfembree; Oesclim; Oriahnn; PMS-estradiol; PMS-estradiol 10; Prefest; Prefesta; Ryeqo; Sandoz Estradiol Derm 100; Sandoz Estradiol Derm 50; Sandoz Estradiol Derm 75; Vagifem; Vagifem 10; Vivelle; Vivelle 100mcg; Vivelle 37.5mcg; Vivelle 50mcg; Vivelle 75mcg; Vivelle Dot; Vivelle-Dot; Yuvafem; Zoely

> <INTERNATIONAL_BRANDS>
Estraderm MX; Estraderm TTS; Estrofem; Femtrace

> <SALTS>
Estradiol hemihydrate

$$$$