Mrv1902 02201918402D          

 26 29  0  0  0  0            999 V2000
    2.2275    0.7222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2227   -0.1018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5003   -0.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7876   -0.0969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0750   -0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.9694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7801   -1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -0.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    1.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -0.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  1  1  0  0  0  0
 13 17  1  0  0  0  0
 14  6  2  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 11  1  0  0  0  0
  1 21  1  1  0  0  0
 12 22  1  1  0  0  0
 23 13  1  0  0  0  0
  3 24  1  1  0  0  0
  2 25  1  6  0  0  0
  4 26  1  6  0  0  0
 18 10  1  0  0  0  0
  8  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13952

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
FHXBMXJMKMWVRG-SLHNCBLASA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70264516548409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.656327624333334

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37769223665565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839971754433246

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
89.0562

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menoring

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13952

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000065

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Estradiol acetate

> <SYNONYMS>
E3A; Estradiol 3-acetate; Estradiol acetate; Estradiol-3-acetate

> <PRODUCTS>
Femring; Femtrace

$$$$