ECS
  Mrv0541 02241213362D          

 25 28  0  0  0  0            999 V2000
    1.1525    0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206    0.2369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8403   -0.5390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4917   -1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    0.2101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4805    0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -0.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4964   -0.0535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4516    0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -1.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    0.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -1.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  1  0  0  0
  9 24  1  6  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  1  0  0  0
 18 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07706

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=DILDHNKDVHLEQB-XSSYPUMDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08654968637794

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

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.4419360066666673

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
288.3814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.072616959092134

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.670359586392454

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974157007265

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.8856

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyestradiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE

$$$$