Mrv1572011161514522D          

 35 39  0  0  0  0            999 V2000
    1.0881   -1.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0085    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -3.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    2.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359   -2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402    3.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10 26  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14 16  1  0  0  0  0
 15  3  1  0  0  0  0
 16  8  2  0  0  0  0
 17 19  2  0  0  0  0
 18 24  2  0  0  0  0
 19 12  1  0  0  0  0
 20 11  2  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 29  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29 25  1  0  0  0  0
 30 10  1  0  0  0  0
 31 10  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
  3  4  1  0  0  0  0
 20 17  1  0  0  0  0
 23 18  1  0  0  0  0
  9 14  2  0  0  0  0
 35 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06401

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(N(CC2=CC=C(OCCN3CCCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3

> <INCHI_KEY>
UCJGJABZCDBEDK-UHFFFAOYSA-N

> <FORMULA>
C30H34N2O3

> <MOLECULAR_WEIGHT>
470.613

> <EXACT_MASS>
470.256942963

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.05768281397682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({4-[2-(azepan-1-yl)ethoxy]phenyl}methyl)-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
6.005592582323557

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.214503021558569

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.62655264121086

> <JCHEM_PKA_STRONGEST_BASIC>
9.085709348452456

> <JCHEM_POLAR_SURFACE_AREA>
57.86

> <JCHEM_REFRACTIVITY>
141.8958

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bazedoxifene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06401

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bazedoxifene

> <SYNONYMS>
Bazedoxifene; Bazedoxifeno

> <PRODUCTS>
Conbriza; Duavee; Duavive

> <INTERNATIONAL_BRANDS>
Viviant

> <SALTS>
Bazedoxifene acetate

$$$$