Mrv1718001121816102D          

 32 36  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25  1  1  6  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  6  0  0  0
 27 24  2  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
 20 29  1  1  0  0  0
 21 30  1  6  0  0  0
 22 31  1  1  0  0  0
 23 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13953

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C4[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1

> <INCHI_KEY>
UYIFTLBWAOGQBI-BZDYCCQFSA-N

> <FORMULA>
C25H28O3

> <MOLECULAR_WEIGHT>
376.488

> <EXACT_MASS>
376.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.06726637944713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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 benzoate

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.710502062666668

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37769223665565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839970966070586

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.72669999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estradiol benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13953

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT000066

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Estradiol benzoate

> <SYNONYMS>
benzoato de estradiol; Estradiol benzoate

> <PRODUCTS>
Climacteron Injection

$$$$