Mrv1652312081619472D          

 41 46  0  0  1  0            999 V2000
   -1.8025    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.4764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9109    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.1860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9937    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -0.4447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1624   -0.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8137   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672    0.4496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7736    1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -0.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    0.4764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3729    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    0.1860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2774    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092    0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6213    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9016   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3698   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0259   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2138   -1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335   -0.4447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1214   -0.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4700   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    0.4496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5101    1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7138   -0.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  6  0  0  0
  9 20  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  6  0  0  0
 29 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001383

> <DATABASE_NAME>
drugbank

> <SMILES>
O.C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O.C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/2C18H24O2.H2O/c2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;/h2*3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1H2/t2*14-,15-,16+,17+,18+;/m11./s1

> <INCHI_KEY>
ZVVGLAMWAQMPDR-WVEWYJOQSA-N

> <FORMULA>
C36H50O5

> <MOLECULAR_WEIGHT>
562.791

> <EXACT_MASS>
562.36582471

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
31.98691197325508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol) hydrate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.745501328333334

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <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>
79.90469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001383

> <NAME>
Estradiol hemihydrate

> <DRUG_DRUGBANK_ID>
DB00783

> <DRUG_NAME>
Estradiol

> <CAS_NUMBER>
35380-71-3

> <UNII>
CXY7B3Q98Z

$$$$