E3O
  Mrv0541 02241213352D          

 26 29  0  0  0  0            999 V2000
   -2.6519    1.0590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3716    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.3494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6678    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    1.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3032    1.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    0.5301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8021    0.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    0.5735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1201    0.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4004   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004    0.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    1.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    0.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 24  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 26  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  6  0  0  0
 12 13  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07702

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=PROQIPRRNZUXQM-PNVOZDDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.96732333797797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
288.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,13,14-triol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.6705977213333343

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
288.3814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.6240954646046

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326834303487214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.2662

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-epiestriol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL

$$$$