Mrv1718001161812392D          

 25 28  0  0  0  0            999 V2000
    2.6505   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    0.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1514    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.5198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1514    0.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4369   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    0.7176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8658    1.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8658   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21  1  1  0  0  0  0
 15 17  1  0  0  0  0
 15  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
  5  1  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  1  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  8 10  1  0  0  0  0
 23 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 18  1  6  0  0  0
 19 20  1  1  0  0  0
 21 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02342

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

> <INCHI_KEY>
CQOQDQWUFQDJMK-SSTWWWIQSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20085771933594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-8-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.587830062666667

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665156

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.29090278168336

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839539517980656

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
86.36789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxyestradiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02342

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01362

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
2-Methoxyestradiol

> <SYNONYMS>
2-Hydroxyestradiol 2-methyl ether; 2-Hydroxyestradol 2-methyl ether; 2-ME2; 2-methoxy-17β-estradiol; 2-Methoxyestradiol-17beta; 2ME2

> <INTERNATIONAL_BRANDS>
Panzem; Panzem NCD; Pulmolar

$$$$